[AMBER] Re: EEL = *************

From: Taufik Al-Sarraj <taufik.alsarraj.utoronto.ca>
Date: Tue, 08 Dec 2009 13:34:35 -0500

Hi,

During minimization of an inhomogeneous system i get a very high energy.

"NSTEP ENERGY RMS GMAX NAME NUMBER
    900 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED =
3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND =
0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT =
4677.4457
 EAMBER = *************
"

i attached the mol2 file of my system and below are the files and
scripts i use. i also attached the outputs of the two minimizations. is
there a way to make this system more stable?

I am not bothered by the " Processor 0
***** System must be very inhomogeneous.
***** Readjusting recip sizes." message. as when i run the minimization
on one processor i don't get this message -as discussed in the archive.

Thanks


in xleap
{
Sur = loadmol2 surfacenc.mol2
source leaprc.gaff
source leaprc.ff99SB
loadamberparams surfaceforce.frcmod
solvatebox sur TIP3PBOX 10.0
saveamberparm sur csurcnw.prmtop csurcnw.inpcrd
}

min1
{System minimization -fixed Surface and functional groups

 &cntrl
  imin = 1,
  maxcyc = 1000,
  ncyc = 500,
  ntf = 2,
  ntc = 2,
  ntb = 1,
  ntr = 1,
  iwrap = 1,
  cut = 12
 /
Hold the Surface-APTMS fixed
40.0
RES 1 2
END
END

{


min2
{ System minimization -fixed surface

 &cntrl
  imin = 1,
  maxcyc = 20000,
  ncyc = 10000,
  ntb = 1,
  ntr = 1,
  iwrap = 1,
  cut = 12
 /
Hold Surface fixed
40.0
RES 1 1
END
END
}




#
# Creating user name: taufik InsightII
# Creation time: Thu Apr 30 19:04:23 2009

.<TRIPOS>MOLECULE
SUR
 3520 3700 2 0
SMALL
USER_CHARGES
.<TRIPOS>ATOM
      1 A1 2.0002 -1.1548 1.8017 Si 1 SUR 1.7750
      2 A2 0.0000 2.3096 3.6035 Si 1 SUR 1.7750
      3 O1 2.2546 1.3017 0.0000 O 1 SUR -0.7100
      4 A3 2.2546 1.3017 5.4052 Si 1 SUR 1.7750
      5 O2 1.7598 0.2987 1.1573 O 1 SUR -0.7100
      6 O3 1.9690 1.1308 7.3411 O 1 SUR -0.4340
      7 O4 3.1162 -1.0818 2.9590 O 1 SUR -0.7100
      8 O5 3.6336 0.7831 4.7607 O 1 SUR -0.7100
      9 O6 1.1386 1.3747 4.2479 O 1 SUR -0.7100
     10 O7 0.6212 3.2396 2.4462 O 1 SUR -0.7100
     11 O8 2.4950 2.7552 0.6445 O 1 SUR -0.7100
     12 O9 2.4950 2.7552 6.0497 O 1 SUR -0.7100
     13 Oa 37.1545 18.5702 2.9590 O 1 SUR -0.7100
     14 Ob 37.6718 20.4351 4.7607 O 1 SUR -0.7100
     15 A4 38.2930 19.5051 3.6035 Si 1 SUR 1.7750
     16 Oc 40.5477 18.4972 0.0000 O 1 SUR -0.7100
     17 Od 40.0528 17.4942 1.1573 O 1 SUR -0.7100
     18 Oe 39.4316 18.5702 4.2479 O 1 SUR -0.7100
     19 Of 38.9142 20.4351 2.4462 O 1 SUR -0.7100
     20 O10 40.7881 19.9507 0.6445 O 1 SUR -0.7100
     21 O11 40.7881 19.9507 6.0497 O 1 SUR -0.7100
     22 A5 0.0000 41.6136 3.6035 Si 1 SUR 1.7750
     23 O12 2.2546 40.6057 0.0000 O 1 SUR -0.7100
     24 O13 0.6212 42.5436 2.4462 O 1 SUR -0.7100
     25 O14 2.4950 42.0592 0.6445 O 1 SUR -0.7100
     26 O15 2.4950 42.0592 6.0497 O 1 SUR -0.7100
     27 O16 37.1545 23.4832 2.9590 O 1 SUR -0.7100
     28 O17 37.6718 25.3481 4.7607 O 1 SUR -0.7100
     29 A6 40.2932 20.9537 1.8017 Si 1 SUR 1.7750
     30 A7 38.2930 24.4181 3.6035 Si 1 SUR 1.7750
     31 O18 40.5477 23.4102 0.0000 O 1 SUR -0.7100
     32 A8 40.5477 23.4102 5.4052 Si 1 SUR 1.7750
     33 O19 40.0528 22.4072 1.1573 O 1 SUR -0.7100
     34 O1a 40.3163 23.2557 7.3535 O 1 SUR -0.4340
     35 O1b 41.4092 21.0267 2.9590 O 1 SUR -0.7100
     36 O1c 41.9266 22.8916 4.7607 O 1 SUR -0.7100
     37 O1d 39.4316 23.4832 4.2479 O 1 SUR -0.7100
     38 O1e 38.9142 25.3481 2.4462 O 1 SUR -0.7100
     39 O1f 40.7881 24.8637 0.6445 O 1 SUR -0.7100
     40 O20 40.7881 24.8637 6.0497 O 1 SUR -0.7100
     41 A9 2.0002 43.0622 1.8017 Si 1 SUR 1.7750
     42 Aa 0.0000 46.5266 3.6035 Si 1 SUR 1.7750
     43 O21 2.2546 45.5187 0.0000 O 1 SUR -0.7100
     44 Ab 2.2546 45.5187 5.4052 Si 1 SUR 1.7750
     45 O22 1.7598 44.5157 1.1573 O 1 SUR -0.7100
     46 O23 2.0212 45.3337 7.3475 O 1 SUR -0.4340
     47 O24 3.1162 43.1352 2.9590 O 1 SUR -0.7100
     48 O25 3.6336 45.0001 4.7607 O 1 SUR -0.7100
     49 O26 1.1386 45.5917 4.2479 O 1 SUR -0.7100
     50 O27 0.6212 47.4566 2.4462 O 1 SUR -0.7100
     51 O28 2.4950 46.9722 0.6445 O 1 SUR -0.7100
     52 O29 2.4950 46.9722 6.0497 O 1 SUR -0.7100
     53 Ac 4.2548 44.0701 3.6035 Si 1 SUR 1.7750
     54 O2a 6.5094 43.0622 0.0000 O 1 SUR -0.7100
     55 O2b 5.3934 43.1352 4.2479 O 1 SUR -0.7100
     56 O2c 4.8760 45.0001 2.4462 O 1 SUR -0.7100
     57 O2d 6.7498 44.5157 0.6445 O 1 SUR -0.7100
     58 O2e 6.7498 44.5157 6.0497 O 1 SUR -0.7100
     59 O2f 10.7642 40.6057 0.0000 O 1 SUR -0.7100
     60 O30 9.1308 42.5436 2.4462 O 1 SUR -0.7100
     61 O31 11.0046 42.0592 0.6445 O 1 SUR -0.7100
     62 O32 15.0190 38.1492 0.0000 O 1 SUR -0.7100
     63 O33 13.3855 40.0871 2.4462 O 1 SUR -0.7100
     64 O34 15.2594 39.6027 0.6445 O 1 SUR -0.7100
     65 O35 19.2737 35.6927 0.0000 O 1 SUR -0.7100
     66 O36 17.6403 37.6306 2.4462 O 1 SUR -0.7100
     67 O37 19.5141 37.1462 0.6445 O 1 SUR -0.7100
     68 O38 23.5285 33.2362 0.0000 O 1 SUR -0.7100
     69 O39 21.8951 35.1741 2.4462 O 1 SUR -0.7100
     70 O3a 23.7689 34.6897 0.6445 O 1 SUR -0.7100
     71 O3b 27.7833 30.7797 0.0000 O 1 SUR -0.7100
     72 O3c 26.1499 32.7176 2.4462 O 1 SUR -0.7100
     73 O3d 28.0237 32.2332 0.6445 O 1 SUR -0.7100
     74 O3e 32.0381 28.3232 0.0000 O 1 SUR -0.7100
     75 O3f 30.4047 30.2611 2.4462 O 1 SUR -0.7100
     76 O40 32.2785 29.7767 0.6445 O 1 SUR -0.7100
     77 O41 36.2929 25.8667 0.0000 O 1 SUR -0.7100
     78 O42 34.6595 27.8046 2.4462 O 1 SUR -0.7100
     79 O43 36.5333 27.3202 0.6445 O 1 SUR -0.7100
     80 O44 37.1545 -20.7338 2.9590 O 1 SUR -0.7100
     81 O45 37.6718 -18.8689 4.7607 O 1 SUR -0.7100
     82 Ad 40.2932 -23.2633 1.8017 Si 1 SUR 1.7750
     83 Ae 38.2930 -19.7989 3.6035 Si 1 SUR 1.7750
     84 O46 40.5477 -20.8068 0.0000 O 1 SUR -0.7100
     85 Af 40.5477 -20.8068 5.4052 Si 1 SUR 1.7750
     86 O47 40.0528 -21.8098 1.1573 O 1 SUR -0.7100
     87 O48 40.3119 -20.9827 7.3485 O 1 SUR -0.4340
     88 O49 41.4092 -23.1903 2.9590 O 1 SUR -0.7100
     89 O4a 41.9266 -21.3254 4.7607 O 1 SUR -0.7100
     90 O4b 39.4316 -20.7338 4.2479 O 1 SUR -0.7100
     91 O4c 38.9142 -18.8689 2.4462 O 1 SUR -0.7100
     92 O4d 40.7881 -19.3533 0.6445 O 1 SUR -0.7100
     93 O4e 40.7881 -19.3533 6.0497 O 1 SUR -0.7100
     94 A10 6.2550 -3.6113 1.8017 Si 1 SUR 1.7750
     95 A11 4.2548 -0.1469 3.6035 Si 1 SUR 1.7750
     96 O4f 6.5094 -1.1548 0.0000 O 1 SUR -0.7100
     97 A12 6.5094 -1.1548 5.4052 Si 1 SUR 1.7750
     98 O50 6.0146 -2.1578 1.1573 O 1 SUR -0.7100
     99 O51 6.2275 -1.3249 7.3412 O 1 SUR -0.4340
    100 O52 7.3710 -3.5383 2.9590 O 1 SUR -0.7100
    101 O53 7.8884 -1.6734 4.7607 O 1 SUR -0.7100
    102 O54 5.3934 -1.0818 4.2479 O 1 SUR -0.7100
    103 O55 4.8760 0.7831 2.4462 O 1 SUR -0.7100
    104 O56 6.7498 0.2987 0.6445 O 1 SUR -0.7100
    105 O57 6.7498 0.2987 6.0497 O 1 SUR -0.7100
    106 A13 10.5097 -6.0678 1.8017 Si 1 SUR 1.7750
    107 A14 8.5096 -2.6034 3.6035 Si 1 SUR 1.7750
    108 O58 10.7642 -3.6113 0.0000 O 1 SUR -0.7100
    109 A15 10.7642 -3.6113 5.4052 Si 1 SUR 1.7750
    110 O59 10.2693 -4.6143 1.1573 O 1 SUR -0.7100
    111 O5a 10.4932 -3.7798 7.3434 O 1 SUR -0.4340
    112 O5b 11.6258 -5.9948 2.9590 O 1 SUR -0.7100
    113 O5c 12.1432 -4.1299 4.7607 O 1 SUR -0.7100
    114 O5d 9.6481 -3.5383 4.2479 O 1 SUR -0.7100
    115 O5e 9.1308 -1.6734 2.4462 O 1 SUR -0.7100
    116 O5f 11.0046 -2.1578 0.6445 O 1 SUR -0.7100
    117 O60 11.0046 -2.1578 6.0497 O 1 SUR -0.7100
    118 A16 14.7645 -8.5243 1.8017 Si 1 SUR 1.7750
    119 A17 12.7643 -5.0599 3.6035 Si 1 SUR 1.7750
    120 O61 15.0190 -6.0678 0.0000 O 1 SUR -0.7100
    121 A18 15.0190 -6.0678 5.4052 Si 1 SUR 1.7750
    122 O62 14.5241 -7.0708 1.1573 O 1 SUR -0.7100
    123 O63 14.7360 -6.2373 7.3413 O 1 SUR -0.4340
    124 O64 15.8806 -8.4513 2.9590 O 1 SUR -0.7100
    125 O65 16.3979 -6.5864 4.7607 O 1 SUR -0.7100
    126 O66 13.9029 -5.9948 4.2479 O 1 SUR -0.7100
    127 O67 13.3855 -4.1299 2.4462 O 1 SUR -0.7100
    128 O68 15.2594 -4.6143 0.6445 O 1 SUR -0.7100
    129 O69 15.2594 -4.6143 6.0497 O 1 SUR -0.7100
    130 A19 19.0193 -10.9808 1.8017 Si 1 SUR 1.7750
    131 A1a 17.0191 -7.5164 3.6035 Si 1 SUR 1.7750
    132 O6a 19.2737 -8.5243 0.0000 O 1 SUR -0.7100
    133 A1b 19.2737 -8.5243 5.4052 Si 1 SUR 1.7750
    134 O6b 18.7789 -9.5273 1.1573 O 1 SUR -0.7100
    135 O6c 18.9907 -8.6938 7.3408 O 1 SUR -0.4340
    136 O6d 20.1353 -10.9078 2.9590 O 1 SUR -0.7100
    137 O6e 20.6527 -9.0429 4.7607 O 1 SUR -0.7100
    138 O6f 18.1577 -8.4513 4.2479 O 1 SUR -0.7100
    139 O70 17.6403 -6.5864 2.4462 O 1 SUR -0.7100
    140 O71 19.5141 -7.0708 0.6445 O 1 SUR -0.7100
    141 O72 19.5141 -7.0708 6.0497 O 1 SUR -0.7100
    142 A1c 23.2741 -13.4373 1.8017 Si 1 SUR 1.7750
    143 A1d 21.2739 -9.9729 3.6035 Si 1 SUR 1.7750
    144 O73 23.5285 -10.9808 0.0000 O 1 SUR -0.7100
    145 A1e 23.5285 -10.9808 5.4052 Si 1 SUR 1.7750
    146 O74 23.0337 -11.9838 1.1573 O 1 SUR -0.7100
    147 O75 23.2489 -11.1454 7.3427 O 1 SUR -0.4340
    148 O76 24.3901 -13.3643 2.9590 O 1 SUR -0.7100
    149 O77 24.9075 -11.4994 4.7607 O 1 SUR -0.7100
    150 O78 22.4125 -10.9078 4.2479 O 1 SUR -0.7100
    151 O79 21.8951 -9.0429 2.4462 O 1 SUR -0.7100
    152 O7a 23.7689 -9.5273 0.6445 O 1 SUR -0.7100
    153 O7b 23.7689 -9.5273 6.0497 O 1 SUR -0.7100
    154 A1f 27.5289 -15.8938 1.8017 Si 1 SUR 1.7750
    155 A20 25.5287 -12.4294 3.6035 Si 1 SUR 1.7750
    156 O7c 27.7833 -13.4373 0.0000 O 1 SUR -0.7100
    157 A21 27.7833 -13.4373 5.4052 Si 1 SUR 1.7750
    158 O7d 27.2885 -14.4403 1.1573 O 1 SUR -0.7100
    159 O7e 27.5005 -13.5974 7.3420 O 1 SUR -0.4340
    160 O7f 28.6449 -15.8208 2.9590 O 1 SUR -0.7100
    161 O80 29.1623 -13.9559 4.7607 O 1 SUR -0.7100
    162 O81 26.6673 -13.3643 4.2479 O 1 SUR -0.7100
    163 O82 26.1499 -11.4994 2.4462 O 1 SUR -0.7100
    164 O83 28.0237 -11.9838 0.6445 O 1 SUR -0.7100
    165 O84 28.0237 -11.9838 6.0497 O 1 SUR -0.7100
    166 A22 31.7837 -18.3503 1.8017 Si 1 SUR 1.7750
    167 A23 29.7835 -14.8859 3.6035 Si 1 SUR 1.7750
    168 O85 32.0381 -15.8938 0.0000 O 1 SUR -0.7100
    169 A24 32.0381 -15.8938 5.4052 Si 1 SUR 1.7750
    170 O86 31.5433 -16.8968 1.1573 O 1 SUR -0.7100
    171 O87 31.7656 -16.0637 7.3425 O 1 SUR -0.4340
    172 O88 32.8997 -18.2773 2.9590 O 1 SUR -0.7100
    173 O89 33.4171 -16.4124 4.7607 O 1 SUR -0.7100
    174 O8a 30.9221 -15.8208 4.2479 O 1 SUR -0.7100
    175 O8b 30.4047 -13.9559 2.4462 O 1 SUR -0.7100
    176 O8c 32.2785 -14.4403 0.6445 O 1 SUR -0.7100
    177 O8d 32.2785 -14.4403 6.0497 O 1 SUR -0.7100
    178 A25 36.0384 -20.8068 1.8017 Si 1 SUR 1.7750
    179 A26 34.0383 -17.3424 3.6035 Si 1 SUR 1.7750
    180 O8e 36.2929 -18.3503 0.0000 O 1 SUR -0.7100
    181 A27 36.2929 -18.3503 5.4052 Si 1 SUR 1.7750
    182 O8f 35.7980 -19.3533 1.1573 O 1 SUR -0.7100
    183 O90 36.0157 -18.5250 7.3414 O 1 SUR -0.4340
    184 O91 35.1768 -18.2773 4.2479 O 1 SUR -0.7100
    185 O92 34.6595 -16.4124 2.4462 O 1 SUR -0.7100
    186 O93 36.5333 -16.8968 0.6445 O 1 SUR -0.7100
    187 O94 36.5333 -16.8968 6.0497 O 1 SUR -0.7100
    188 A28 40.2932 -18.3503 1.8017 Si 1 SUR 1.7750
    189 O95 41.4092 -18.2773 2.9590 O 1 SUR -0.7100
    190 O96 41.9266 -16.4124 4.7607 O 1 SUR -0.7100
    191 A29 2.0002 3.7582 1.8017 Si 1 SUR 1.7750
    192 A2a 0.0000 7.2226 3.6035 Si 1 SUR 1.7750
    193 O97 2.2546 6.2147 0.0000 O 1 SUR -0.7100
    194 A2b 2.2546 6.2147 5.4052 Si 1 SUR 1.7750
    195 O98 1.7598 5.2117 1.1573 O 1 SUR -0.7100
    196 O99 1.9821 6.0457 7.3429 O 1 SUR -0.4340
    197 O9a 3.1162 3.8312 2.9590 O 1 SUR -0.7100
    198 O9b 3.6336 5.6961 4.7607 O 1 SUR -0.7100
    199 O9c 1.1386 6.2877 4.2479 O 1 SUR -0.7100
    200 O9d 0.6212 8.1526 2.4462 O 1 SUR -0.7100
    201 O9e 2.4950 7.6682 0.6445 O 1 SUR -0.7100
    202 O9f 2.4950 7.6682 6.0497 O 1 SUR -0.7100
    203 A2c 6.2550 1.3017 1.8017 Si 1 SUR 1.7750
    204 A2d 4.2548 4.7661 3.6035 Si 1 SUR 1.7750
    205 Oa0 6.5094 3.7582 0.0000 O 1 SUR -0.7100
    206 A2e 6.5094 3.7582 5.4052 Si 1 SUR 1.7750
    207 Oa1 6.0146 2.7552 1.1573 O 1 SUR -0.7100
    208 Oa2 6.2349 3.6159 7.3456 O 1 SUR -0.4340
    209 Oa3 7.3710 1.3747 2.9590 O 1 SUR -0.7100
    210 Oa4 7.8884 3.2396 4.7607 O 1 SUR -0.7100
    211 Oa5 5.3934 3.8312 4.2479 O 1 SUR -0.7100
    212 Oa6 4.8760 5.6961 2.4462 O 1 SUR -0.7100
    213 Oa7 6.7498 5.2117 0.6445 O 1 SUR -0.7100
    214 Oa8 6.7498 5.2117 6.0497 O 1 SUR -0.7100
    215 A2f 10.5097 -1.1548 1.8017 Si 1 SUR 1.7750
    216 A30 8.5096 2.3096 3.6035 Si 1 SUR 1.7750
    217 Oa9 10.7642 1.3017 0.0000 O 1 SUR -0.7100
    218 A31 10.7642 1.3017 5.4052 Si 1 SUR 1.7750
    219 Oaa 10.2693 0.2987 1.1573 O 1 SUR -0.7100
    220 Oab 10.4848 1.1569 7.3458 O 1 SUR -0.4340
    221 Oac 11.6258 -1.0818 2.9590 O 1 SUR -0.7100
    222 Oad 12.1432 0.7831 4.7607 O 1 SUR -0.7100
    223 Oae 9.6481 1.3747 4.2479 O 1 SUR -0.7100
    224 Oaf 9.1308 3.2396 2.4462 O 1 SUR -0.7100
    225 Ob0 11.0046 2.7552 0.6445 O 1 SUR -0.7100
    226 Ob1 11.0046 2.7552 6.0497 O 1 SUR -0.7100
    227 A32 14.7645 -3.6113 1.8017 Si 1 SUR 1.7750
    228 A33 12.7643 -0.1469 3.6035 Si 1 SUR 1.7750
    229 Ob2 15.0190 -1.1548 0.0000 O 1 SUR -0.7100
    230 A34 15.0190 -1.1548 5.4052 Si 1 SUR 1.7750
    231 Ob3 14.5241 -2.1578 1.1573 O 1 SUR -0.7100
    232 Ob4 14.7367 -1.2969 7.3446 O 1 SUR -0.4340
    233 Ob5 15.8806 -3.5383 2.9590 O 1 SUR -0.7100
    234 Ob6 16.3979 -1.6734 4.7607 O 1 SUR -0.7100
    235 Ob7 13.9029 -1.0818 4.2479 O 1 SUR -0.7100
    236 Ob8 13.3855 0.7831 2.4462 O 1 SUR -0.7100
    237 Ob9 15.2594 0.2987 0.6445 O 1 SUR -0.7100
    238 Oba 15.2594 0.2987 6.0497 O 1 SUR -0.7100
    239 A35 19.0193 -6.0678 1.8017 Si 1 SUR 1.7750
    240 A36 17.0191 -2.6034 3.6035 Si 1 SUR 1.7750
    241 Obb 19.2737 -3.6113 0.0000 O 1 SUR -0.7100
    242 A37 19.2737 -3.6113 5.4052 Si 1 SUR 1.7750
    243 Obc 18.7789 -4.6143 1.1573 O 1 SUR -0.7100
    244 Obd 19.0044 -3.7653 7.3446 O 1 SUR -0.4340
    245 Obe 20.1353 -5.9948 2.9590 O 1 SUR -0.7100
    246 Obf 20.6527 -4.1299 4.7607 O 1 SUR -0.7100
    247 Oc0 18.1577 -3.5383 4.2479 O 1 SUR -0.7100
    248 Oc1 17.6403 -1.6734 2.4462 O 1 SUR -0.7100
    249 Oc2 19.5141 -2.1578 0.6445 O 1 SUR -0.7100
    250 Oc3 19.5141 -2.1578 6.0497 O 1 SUR -0.7100
    251 A38 23.2741 -8.5243 1.8017 Si 1 SUR 1.7750
    252 A39 21.2739 -5.0599 3.6035 Si 1 SUR 1.7750
    253 Oc4 23.5285 -6.0678 0.0000 O 1 SUR -0.7100
    254 A3a 23.5285 -6.0678 5.4052 Si 1 SUR 1.7750
    255 Oc5 23.0337 -7.0708 1.1573 O 1 SUR -0.7100
    256 Oc6 23.2599 -6.2136 7.3466 O 1 SUR -0.4340
    257 Oc7 24.3901 -8.4513 2.9590 O 1 SUR -0.7100
    258 Oc8 24.9075 -6.5864 4.7607 O 1 SUR -0.7100
    259 Oc9 22.4125 -5.9948 4.2479 O 1 SUR -0.7100
    260 Oca 21.8951 -4.1299 2.4462 O 1 SUR -0.7100
    261 Ocb 23.7689 -4.6143 0.6445 O 1 SUR -0.7100
    262 Occ 23.7689 -4.6143 6.0497 O 1 SUR -0.7100
    263 A3b 27.5289 -10.9808 1.8017 Si 1 SUR 1.7750
    264 A3c 25.5287 -7.5164 3.6035 Si 1 SUR 1.7750
    265 Ocd 27.7833 -8.5243 0.0000 O 1 SUR -0.7100
    266 A3d 27.7833 -8.5243 5.4052 Si 1 SUR 1.7750
    267 Oce 27.2885 -9.5273 1.1573 O 1 SUR -0.7100
    268 Ocf 27.5113 -8.6692 7.3463 O 1 SUR -0.4340
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    270 Od1 29.1623 -9.0429 4.7607 O 1 SUR -0.7100
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    381 O126 23.7689 0.2987 6.0497 O 1 SUR -0.7100
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    450 O159 5.3934 13.6572 4.2479 O 1 SUR -0.7100
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    463 O163 9.1308 13.0656 2.4462 O 1 SUR -0.7100
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    465 O165 11.0046 12.5812 6.0497 O 1 SUR -0.7100
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    468 O166 15.0190 8.6712 0.0000 O 1 SUR -0.7100
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    470 O167 14.5241 7.6682 1.1573 O 1 SUR -0.7100
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    472 O169 15.8806 6.2877 2.9590 O 1 SUR -0.7100
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    481 A72 19.2737 6.2147 5.4052 Si 1 SUR 1.7750
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    553 A84 2.2546 20.9537 5.4052 Si 1 SUR 1.7750
    554 O1a6 1.7598 19.9507 1.1573 O 1 SUR -0.7100
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    562 A85 6.2550 16.0407 1.8017 Si 1 SUR 1.7750
    563 A86 4.2548 19.5051 3.6035 Si 1 SUR 1.7750
    564 O1ae 6.5094 18.4972 0.0000 O 1 SUR -0.7100
    565 A87 6.5094 18.4972 5.4052 Si 1 SUR 1.7750
    566 O1af 6.0146 17.4942 1.1573 O 1 SUR -0.7100
    567 O1b0 6.2426 18.3451 7.3457 O 1 SUR -0.4340
    568 O1b1 7.3710 16.1137 2.9590 O 1 SUR -0.7100
    569 O1b2 7.8884 17.9786 4.7607 O 1 SUR -0.7100
    570 O1b3 5.3934 18.5702 4.2479 O 1 SUR -0.7100
    571 O1b4 4.8760 20.4351 2.4462 O 1 SUR -0.7100
    572 O1b5 6.7498 19.9507 0.6445 O 1 SUR -0.7100
    573 O1b6 6.7498 19.9507 6.0497 O 1 SUR -0.7100
    574 A88 10.5097 13.5842 1.8017 Si 1 SUR 1.7750
    575 A89 8.5096 17.0486 3.6035 Si 1 SUR 1.7750
    576 O1b7 10.7642 16.0407 0.0000 O 1 SUR -0.7100
    577 A8a 10.7642 16.0407 5.4052 Si 1 SUR 1.7750
    578 O1b8 10.2693 15.0377 1.1573 O 1 SUR -0.7100
    579 O1b9 10.4954 15.8996 7.3457 O 1 SUR -0.4340
    580 O1ba 11.6258 13.6572 2.9590 O 1 SUR -0.7100
    581 O1bb 12.1432 15.5221 4.7607 O 1 SUR -0.7100
    582 O1bc 9.6481 16.1137 4.2479 O 1 SUR -0.7100
    583 O1bd 9.1308 17.9786 2.4462 O 1 SUR -0.7100
    584 O1be 11.0046 17.4942 0.6445 O 1 SUR -0.7100
    585 O1bf 11.0046 17.4942 6.0497 O 1 SUR -0.7100
    586 A8b 14.7645 11.1277 1.8017 Si 1 SUR 1.7750
    587 A8c 12.7643 14.5921 3.6035 Si 1 SUR 1.7750
    588 O1c0 15.0190 13.5842 0.0000 O 1 SUR -0.7100
    589 A8d 15.0190 13.5842 5.4052 Si 1 SUR 1.7750
    590 O1c1 14.5241 12.5812 1.1573 O 1 SUR -0.7100
    591 O1c2 14.7446 13.4375 7.3453 O 1 SUR -0.4340
    592 O1c3 15.8806 11.2007 2.9590 O 1 SUR -0.7100
    593 O1c4 16.3979 13.0656 4.7607 O 1 SUR -0.7100
    594 O1c5 13.9029 13.6572 4.2479 O 1 SUR -0.7100
    595 O1c6 13.3855 15.5221 2.4462 O 1 SUR -0.7100
    596 O1c7 15.2594 15.0377 0.6445 O 1 SUR -0.7100
    597 O1c8 15.2594 15.0377 6.0497 O 1 SUR -0.7100
    598 A8e 19.0193 8.6712 1.8017 Si 1 SUR 1.7750
    599 A8f 17.0191 12.1356 3.6035 Si 1 SUR 1.7750
    600 O1c9 19.2737 11.1277 0.0000 O 1 SUR -0.7100
    601 A90 19.2737 11.1277 5.4052 Si 1 SUR 1.7750
    602 O1ca 18.7789 10.1247 1.1573 O 1 SUR -0.7100
    603 O1cb 19.0006 10.9741 7.3446 O 1 SUR -0.4340
    604 O1cc 20.1353 8.7442 2.9590 O 1 SUR -0.7100
    605 O1cd 20.6527 10.6091 4.7607 O 1 SUR -0.7100
    606 O1ce 18.1577 11.2007 4.2479 O 1 SUR -0.7100
    607 O1cf 17.6403 13.0656 2.4462 O 1 SUR -0.7100
    608 O1d0 19.5141 12.5812 0.6445 O 1 SUR -0.7100
    609 O1d1 19.5141 12.5812 6.0497 O 1 SUR -0.7100
    610 A91 23.2741 6.2147 1.8017 Si 1 SUR 1.7750
    611 A92 21.2739 9.6791 3.6035 Si 1 SUR 1.7750
    612 O1d2 23.5285 8.6712 0.0000 O 1 SUR -0.7100
    613 A93 23.5285 8.6712 5.4052 Si 1 SUR 1.7750
    614 O1d3 23.0337 7.6682 1.1573 O 1 SUR -0.7100
    615 O1d4 23.2624 8.5238 7.3451 O 1 SUR -0.4340
    616 O1d5 24.3901 6.2877 2.9590 O 1 SUR -0.7100
    617 O1d6 24.9075 8.1526 4.7607 O 1 SUR -0.7100
    618 O1d7 22.4125 8.7442 4.2479 O 1 SUR -0.7100
    619 O1d8 21.8951 10.6091 2.4462 O 1 SUR -0.7100
    620 O1d9 23.7689 10.1247 0.6445 O 1 SUR -0.7100
    621 O1da 23.7689 10.1247 6.0497 O 1 SUR -0.7100
    622 A94 27.5289 3.7582 1.8017 Si 1 SUR 1.7750
    623 A95 25.5287 7.2226 3.6035 Si 1 SUR 1.7750
    624 O1db 27.7833 6.2147 0.0000 O 1 SUR -0.7100
    625 A96 27.7833 6.2147 5.4052 Si 1 SUR 1.7750
    626 O1dc 27.2885 5.2117 1.1573 O 1 SUR -0.7100
    627 O1dd 27.5087 6.0712 7.3461 O 1 SUR -0.4340
    628 O1de 28.6449 3.8312 2.9590 O 1 SUR -0.7100
    629 O1df 29.1623 5.6961 4.7607 O 1 SUR -0.7100
    630 O1e0 26.6673 6.2877 4.2479 O 1 SUR -0.7100
    631 O1e1 26.1499 8.1526 2.4462 O 1 SUR -0.7100
    632 O1e2 28.0237 7.6682 0.6445 O 1 SUR -0.7100
    633 O1e3 28.0237 7.6682 6.0497 O 1 SUR -0.7100
    634 A97 31.7837 1.3017 1.8017 Si 1 SUR 1.7750
    635 A98 29.7835 4.7661 3.6035 Si 1 SUR 1.7750
    636 O1e4 32.0381 3.7582 0.0000 O 1 SUR -0.7100
    637 A99 32.0381 3.7582 5.4052 Si 1 SUR 1.7750
    638 O1e5 31.5433 2.7552 1.1573 O 1 SUR -0.7100
    639 O1e6 31.7729 3.6118 7.3464 O 1 SUR -0.4340
    640 O1e7 32.8997 1.3747 2.9590 O 1 SUR -0.7100
    641 O1e8 33.4171 3.2396 4.7607 O 1 SUR -0.7100
    642 O1e9 30.9221 3.8312 4.2479 O 1 SUR -0.7100
    643 O1ea 30.4047 5.6961 2.4462 O 1 SUR -0.7100
    644 O1eb 32.2785 5.2117 0.6445 O 1 SUR -0.7100
    645 O1ec 32.2785 5.2117 6.0497 O 1 SUR -0.7100
    646 A9a 36.0384 -1.1548 1.8017 Si 1 SUR 1.7750
    647 A9b 34.0383 2.3096 3.6035 Si 1 SUR 1.7750
    648 O1ed 36.2929 1.3017 0.0000 O 1 SUR -0.7100
    649 A9c 36.2929 1.3017 5.4052 Si 1 SUR 1.7750
    650 O1ee 35.7980 0.2987 1.1573 O 1 SUR -0.7100
    651 O1ef 36.0174 1.1554 7.3454 O 1 SUR -0.4340
    652 O1f0 37.1545 -1.0818 2.9590 O 1 SUR -0.7100
    653 O1f1 37.6718 0.7831 4.7607 O 1 SUR -0.7100
    654 O1f2 35.1768 1.3747 4.2479 O 1 SUR -0.7100
    655 O1f3 34.6595 3.2396 2.4462 O 1 SUR -0.7100
    656 O1f4 36.5333 2.7552 0.6445 O 1 SUR -0.7100
    657 O1f5 36.5333 2.7552 6.0497 O 1 SUR -0.7100
    658 A9d 40.2932 -3.6113 1.8017 Si 1 SUR 1.7750
    659 A9e 38.2930 -0.1469 3.6035 Si 1 SUR 1.7750
    660 O1f6 40.5477 -1.1548 0.0000 O 1 SUR -0.7100
    661 A9f 40.5477 -1.1548 5.4052 Si 1 SUR 1.7750
    662 O1f7 40.0528 -2.1578 1.1573 O 1 SUR -0.7100
    663 O1f8 40.3105 -1.3132 7.3512 O 1 SUR -0.4340
    664 O1f9 39.4316 -1.0818 4.2479 O 1 SUR -0.7100
    665 O1fa 38.9142 0.7831 2.4462 O 1 SUR -0.7100
    666 O1fb 40.7881 0.2987 0.6445 O 1 SUR -0.7100
    667 O1fc 40.7881 0.2987 6.0497 O 1 SUR -0.7100
    668 O1fd 41.4092 1.3747 2.9590 O 1 SUR -0.7100
    669 O1fe 41.9266 3.2396 4.7607 O 1 SUR -0.7100
    670 Aa0 2.0002 23.4102 1.8017 Si 1 SUR 1.7750
    671 Aa1 0.0000 26.8746 3.6035 Si 1 SUR 1.7750
    672 O1ff 2.2546 25.8667 0.0000 O 1 SUR -0.7100
    673 Aa2 2.2546 25.8667 5.4052 Si 1 SUR 1.7750
    674 O200 1.7598 24.8637 1.1573 O 1 SUR -0.7100
    675 O201 1.9779 25.6953 7.3415 O 1 SUR -0.4340
    676 O202 3.1162 23.4832 2.9590 O 1 SUR -0.7100
    677 O203 3.6336 25.3481 4.7607 O 1 SUR -0.7100
    678 O204 1.1386 25.9397 4.2479 O 1 SUR -0.7100
    679 O205 0.6212 27.8046 2.4462 O 1 SUR -0.7100
    680 O206 2.4950 27.3202 0.6445 O 1 SUR -0.7100
    681 O207 2.4950 27.3202 6.0497 O 1 SUR -0.7100
    682 Aa3 6.2550 20.9537 1.8017 Si 1 SUR 1.7750
    683 Aa4 4.2548 24.4181 3.6035 Si 1 SUR 1.7750
    684 O208 6.5094 23.4102 0.0000 O 1 SUR -0.7100
    685 Aa5 6.5094 23.4102 5.4052 Si 1 SUR 1.7750
    686 O209 6.0146 22.4072 1.1573 O 1 SUR -0.7100
    687 O20a 6.2438 23.2664 7.3473 O 1 SUR -0.4340
    688 O20b 7.3710 21.0267 2.9590 O 1 SUR -0.7100
    689 O20c 7.8884 22.8916 4.7607 O 1 SUR -0.7100
    690 O20d 5.3934 23.4832 4.2479 O 1 SUR -0.7100
    691 O20e 4.8760 25.3481 2.4462 O 1 SUR -0.7100
    692 O20f 6.7498 24.8637 0.6445 O 1 SUR -0.7100
    693 O210 6.7498 24.8637 6.0497 O 1 SUR -0.7100
    694 Aa6 10.5097 18.4972 1.8017 Si 1 SUR 1.7750
    695 Aa7 8.5096 21.9616 3.6035 Si 1 SUR 1.7750
    696 O211 10.7642 20.9537 0.0000 O 1 SUR -0.7100
    697 Aa8 10.7642 20.9537 5.4052 Si 1 SUR 1.7750
    698 O212 10.2693 19.9507 1.1573 O 1 SUR -0.7100
    699 O213 10.4965 20.8144 7.3465 O 1 SUR -0.4340
    700 O214 11.6258 18.5702 2.9590 O 1 SUR -0.7100
    701 O215 12.1432 20.4351 4.7607 O 1 SUR -0.7100
    702 O216 9.6481 21.0267 4.2479 O 1 SUR -0.7100
    703 O217 9.1308 22.8916 2.4462 O 1 SUR -0.7100
    704 O218 11.0046 22.4072 0.6445 O 1 SUR -0.7100
    705 O219 11.0046 22.4072 6.0497 O 1 SUR -0.7100
    706 Aa9 14.7645 16.0407 1.8017 Si 1 SUR 1.7750
    707 Aaa 12.7643 19.5051 3.6035 Si 1 SUR 1.7750
    708 O21a 15.0190 18.4972 0.0000 O 1 SUR -0.7100
    709 Aab 15.0190 18.4972 5.4052 Si 1 SUR 1.7750
    710 O21b 14.5241 17.4942 1.1573 O 1 SUR -0.7100
    711 O21c 14.7507 18.3520 7.3462 O 1 SUR -0.4340
    712 O21d 15.8806 16.1137 2.9590 O 1 SUR -0.7100
    713 O21e 16.3979 17.9786 4.7607 O 1 SUR -0.7100
    714 O21f 13.9029 18.5702 4.2479 O 1 SUR -0.7100
    715 O220 13.3855 20.4351 2.4462 O 1 SUR -0.7100
    716 O221 15.2594 19.9507 0.6445 O 1 SUR -0.7100
    717 O222 15.2594 19.9507 6.0497 O 1 SUR -0.7100
    718 Aac 19.0193 13.5842 1.8017 Si 1 SUR 1.7750
    719 Aad 17.0191 17.0486 3.6035 Si 1 SUR 1.7750
    720 O223 19.2737 16.0407 0.0000 O 1 SUR -0.7100
    721 Aae 19.2737 16.0407 5.4052 Si 1 SUR 1.7750
    722 O224 18.7789 15.0377 1.1573 O 1 SUR -0.7100
    723 O225 18.9937 15.8920 7.3449 O 1 SUR -0.4340
    724 O226 20.1353 13.6572 2.9590 O 1 SUR -0.7100
    725 O227 20.6527 15.5221 4.7607 O 1 SUR -0.7100
    726 O228 18.1577 16.1137 4.2479 O 1 SUR -0.7100
    727 O229 17.6403 17.9786 2.4462 O 1 SUR -0.7100
    728 O22a 19.5141 17.4942 0.6445 O 1 SUR -0.7100
    729 O22b 19.5141 17.4942 6.0497 O 1 SUR -0.7100
    730 Aaf 23.2741 11.1277 1.8017 Si 1 SUR 1.7750
    731 Ab0 21.2739 14.5921 3.6035 Si 1 SUR 1.7750
    732 O22c 23.5285 13.5842 0.0000 O 1 SUR -0.7100
    733 Ab1 23.5285 13.5842 5.4052 Si 1 SUR 1.7750
    734 O22d 23.0337 12.5812 1.1573 O 1 SUR -0.7100
    735 O22e 23.2452 13.4401 7.3430 O 1 SUR -0.4340
    736 O22f 24.3901 11.2007 2.9590 O 1 SUR -0.7100
    737 O230 24.9075 13.0656 4.7607 O 1 SUR -0.7100
    738 O231 22.4125 13.6572 4.2479 O 1 SUR -0.7100
    739 O232 21.8951 15.5221 2.4462 O 1 SUR -0.7100
    740 O233 23.7689 15.0377 0.6445 O 1 SUR -0.7100
    741 O234 23.7689 15.0377 6.0497 O 1 SUR -0.7100
    742 Ab2 27.5289 8.6712 1.8017 Si 1 SUR 1.7750
    743 Ab3 25.5287 12.1356 3.6035 Si 1 SUR 1.7750
    744 O235 27.7833 11.1277 0.0000 O 1 SUR -0.7100
    745 Ab4 27.7833 11.1277 5.4052 Si 1 SUR 1.7750
    746 O236 27.2885 10.1247 1.1573 O 1 SUR -0.7100
    747 O237 27.5072 10.9783 7.3450 O 1 SUR -0.4340
    748 O238 28.6449 8.7442 2.9590 O 1 SUR -0.7100
    749 O239 29.1623 10.6091 4.7607 O 1 SUR -0.7100
    750 O23a 26.6673 11.2007 4.2479 O 1 SUR -0.7100
    751 O23b 26.1499 13.0656 2.4462 O 1 SUR -0.7100
    752 O23c 28.0237 12.5812 0.6445 O 1 SUR -0.7100
    753 O23d 28.0237 12.5812 6.0497 O 1 SUR -0.7100
    754 Ab5 31.7837 6.2147 1.8017 Si 1 SUR 1.7750
    755 Ab6 29.7835 9.6791 3.6035 Si 1 SUR 1.7750
    756 O23e 32.0381 8.6712 0.0000 O 1 SUR -0.7100
    757 Ab7 32.0381 8.6712 5.4052 Si 1 SUR 1.7750
    758 O23f 31.5433 7.6682 1.1573 O 1 SUR -0.7100
    759 O240 31.7707 8.5329 7.3471 O 1 SUR -0.4340
    760 O241 32.8997 6.2877 2.9590 O 1 SUR -0.7100
    761 O242 33.4171 8.1526 4.7607 O 1 SUR -0.7100
    762 O243 30.9221 8.7442 4.2479 O 1 SUR -0.7100
    763 O244 30.4047 10.6091 2.4462 O 1 SUR -0.7100
    764 O245 32.2785 10.1247 0.6445 O 1 SUR -0.7100
    765 O246 32.2785 10.1247 6.0497 O 1 SUR -0.7100
    766 Ab8 36.0384 3.7582 1.8017 Si 1 SUR 1.7750
    767 Ab9 34.0383 7.2226 3.6035 Si 1 SUR 1.7750
    768 O247 36.2929 6.2147 0.0000 O 1 SUR -0.7100
    769 Aba 36.2929 6.2147 5.4052 Si 1 SUR 1.7750
    770 O248 35.7980 5.2117 1.1573 O 1 SUR -0.7100
    771 O249 36.0154 6.0700 7.3458 O 1 SUR -0.4340
    772 O24a 37.1545 3.8312 2.9590 O 1 SUR -0.7100
    773 O24b 37.6718 5.6961 4.7607 O 1 SUR -0.7100
    774 O24c 35.1768 6.2877 4.2479 O 1 SUR -0.7100
    775 O24d 34.6595 8.1526 2.4462 O 1 SUR -0.7100
    776 O24e 36.5333 7.6682 0.6445 O 1 SUR -0.7100
    777 O24f 36.5333 7.6682 6.0497 O 1 SUR -0.7100
    778 Abb 40.2932 1.3017 1.8017 Si 1 SUR 1.7750
    779 Abc 38.2930 4.7661 3.6035 Si 1 SUR 1.7750
    780 O250 40.5477 3.7582 0.0000 O 1 SUR -0.7100
    781 Abd 40.5477 3.7582 5.4052 Si 1 SUR 1.7750
    782 O251 40.0528 2.7552 1.1573 O 1 SUR -0.7100
    783 O252 40.3124 3.6144 7.3536 O 1 SUR -0.4340
    784 O253 39.4316 3.8312 4.2479 O 1 SUR -0.7100
    785 O254 38.9142 5.6961 2.4462 O 1 SUR -0.7100
    786 O255 40.7881 5.2117 0.6445 O 1 SUR -0.7100
    787 O256 40.7881 5.2117 6.0497 O 1 SUR -0.7100
    788 O257 41.4092 6.2877 2.9590 O 1 SUR -0.7100
    789 O258 41.9266 8.1526 4.7607 O 1 SUR -0.7100
    790 Abe 2.0002 28.3232 1.8017 Si 1 SUR 1.7750
    791 Abf 0.0000 31.7876 3.6035 Si 1 SUR 1.7750
    792 O259 2.2546 30.7797 0.0000 O 1 SUR -0.7100
    793 Ac0 2.2546 30.7797 5.4052 Si 1 SUR 1.7750
    794 O25a 1.7598 29.7767 1.1573 O 1 SUR -0.7100
    795 O25b 1.9744 30.6079 7.3417 O 1 SUR -0.4340
    796 O25c 3.1162 28.3962 2.9590 O 1 SUR -0.7100
    797 O25d 3.6336 30.2611 4.7607 O 1 SUR -0.7100
    798 O25e 1.1386 30.8527 4.2479 O 1 SUR -0.7100
    799 O25f 0.6212 32.7176 2.4462 O 1 SUR -0.7100
    800 O260 2.4950 32.2332 0.6445 O 1 SUR -0.7100
    801 O261 2.4950 32.2332 6.0497 O 1 SUR -0.7100
    802 Ac1 6.2550 25.8667 1.8017 Si 1 SUR 1.7750
    803 Ac2 4.2548 29.3311 3.6035 Si 1 SUR 1.7750
    804 O262 6.5094 28.3232 0.0000 O 1 SUR -0.7100
    805 Ac3 6.5094 28.3232 5.4052 Si 1 SUR 1.7750
    806 O263 6.0146 27.3202 1.1573 O 1 SUR -0.7100
    807 O264 6.2357 28.1788 7.3462 O 1 SUR -0.4340
    808 O265 7.3710 25.9397 2.9590 O 1 SUR -0.7100
    809 O266 7.8884 27.8046 4.7607 O 1 SUR -0.7100
    810 O267 5.3934 28.3962 4.2479 O 1 SUR -0.7100
    811 O268 4.8760 30.2611 2.4462 O 1 SUR -0.7100
    812 O269 6.7498 29.7767 0.6445 O 1 SUR -0.7100
    813 O26a 6.7498 29.7767 6.0497 O 1 SUR -0.7100
    814 Ac4 10.5097 23.4102 1.8017 Si 1 SUR 1.7750
    815 Ac5 8.5096 26.8746 3.6035 Si 1 SUR 1.7750
    816 O26b 10.7642 25.8667 0.0000 O 1 SUR -0.7100
    817 Ac6 10.7642 25.8667 5.4052 Si 1 SUR 1.7750
    818 O26c 10.2693 24.8637 1.1573 O 1 SUR -0.7100
    819 O26d 10.4882 25.7296 7.3467 O 1 SUR -0.4340
    820 O26e 11.6258 23.4832 2.9590 O 1 SUR -0.7100
    821 O26f 12.1432 25.3481 4.7607 O 1 SUR -0.7100
    822 O270 9.6481 25.9397 4.2479 O 1 SUR -0.7100
    823 O271 9.1308 27.8046 2.4462 O 1 SUR -0.7100
    824 O272 11.0046 27.3202 0.6445 O 1 SUR -0.7100
    825 O273 11.0046 27.3202 6.0497 O 1 SUR -0.7100
    826 Ac7 14.7645 20.9537 1.8017 Si 1 SUR 1.7750
    827 Ac8 12.7643 24.4181 3.6035 Si 1 SUR 1.7750
    828 O274 15.0190 23.4102 0.0000 O 1 SUR -0.7100
    829 Ac9 15.0190 23.4102 5.4052 Si 1 SUR 1.7750
    830 O275 14.5241 22.4072 1.1573 O 1 SUR -0.7100
    831 O276 14.7436 23.2553 7.3435 O 1 SUR -0.4340
    832 O277 15.8806 21.0267 2.9590 O 1 SUR -0.7100
    833 O278 16.3979 22.8916 4.7607 O 1 SUR -0.7100
    834 O279 13.9029 23.4832 4.2479 O 1 SUR -0.7100
    835 O27a 13.3855 25.3481 2.4462 O 1 SUR -0.7100
    836 O27b 15.2594 24.8637 0.6445 O 1 SUR -0.7100
    837 O27c 15.2594 24.8637 6.0497 O 1 SUR -0.7100
    838 Aca 19.0193 18.4972 1.8017 Si 1 SUR 1.7750
    839 Acb 17.0191 21.9616 3.6035 Si 1 SUR 1.7750
    840 O27d 19.2737 20.9537 0.0000 O 1 SUR -0.7100
    841 Acc 19.2737 20.9537 5.4052 Si 1 SUR 1.7750
    842 O27e 18.7789 19.9507 1.1573 O 1 SUR -0.7100
    843 O27f 18.9973 20.8083 7.3435 O 1 SUR -0.4340
    844 O280 20.1353 18.5702 2.9590 O 1 SUR -0.7100
    845 O281 20.6527 20.4351 4.7607 O 1 SUR -0.7100
    846 O282 18.1577 21.0267 4.2479 O 1 SUR -0.7100
    847 O283 17.6403 22.8916 2.4462 O 1 SUR -0.7100
    848 O284 19.5141 22.4072 0.6445 O 1 SUR -0.7100
    849 O285 19.5141 22.4072 6.0497 O 1 SUR -0.7100
    850 Acd 23.2741 16.0407 1.8017 Si 1 SUR 1.7750
    851 Ace 21.2739 19.5051 3.6035 Si 1 SUR 1.7750
    852 O286 23.5285 18.4972 0.0000 O 1 SUR -0.7100
    853 Acf 23.5285 18.4972 5.4052 Si 1 SUR 1.7750
    854 O287 23.0337 17.4942 1.1573 O 1 SUR -0.7100
    855 O288 23.2578 18.3439 7.3454 O 1 SUR -0.4340
    856 O289 24.3901 16.1137 2.9590 O 1 SUR -0.7100
    857 O28a 24.9075 17.9786 4.7607 O 1 SUR -0.7100
    858 O28b 22.4125 18.5702 4.2479 O 1 SUR -0.7100
    859 O28c 21.8951 20.4351 2.4462 O 1 SUR -0.7100
    860 O28d 23.7689 19.9507 0.6445 O 1 SUR -0.7100
    861 O28e 23.7689 19.9507 6.0497 O 1 SUR -0.7100
    862 Ad0 27.5289 13.5842 1.8017 Si 1 SUR 1.7750
    863 Ad1 25.5287 17.0486 3.6035 Si 1 SUR 1.7750
    864 O28f 27.7833 16.0407 0.0000 O 1 SUR -0.7100
    865 Ad2 27.7833 16.0407 5.4052 Si 1 SUR 1.7750
    866 O290 27.2885 15.0377 1.1573 O 1 SUR -0.7100
    867 O291 27.5038 15.8975 7.3450 O 1 SUR -0.4340
    868 O292 28.6449 13.6572 2.9590 O 1 SUR -0.7100
    869 O293 29.1623 15.5221 4.7607 O 1 SUR -0.7100
    870 O294 26.6673 16.1137 4.2479 O 1 SUR -0.7100
    871 O295 26.1499 17.9786 2.4462 O 1 SUR -0.7100
    872 O296 28.0237 17.4942 0.6445 O 1 SUR -0.7100
    873 O297 28.0237 17.4942 6.0497 O 1 SUR -0.7100
    874 Ad3 31.7837 11.1277 1.8017 Si 1 SUR 1.7750
    875 Ad4 29.7835 14.5921 3.6035 Si 1 SUR 1.7750
    876 O298 32.0381 13.5842 0.0000 O 1 SUR -0.7100
    877 Ad5 32.0381 13.5842 5.4052 Si 1 SUR 1.7750
    878 O299 31.5433 12.5812 1.1573 O 1 SUR -0.7100
    879 O29a 31.7722 13.4445 7.3476 O 1 SUR -0.4340
    880 O29b 32.8997 11.2007 2.9590 O 1 SUR -0.7100
    881 O29c 33.4171 13.0656 4.7607 O 1 SUR -0.7100
    882 O29d 30.9221 13.6572 4.2479 O 1 SUR -0.7100
    883 O29e 30.4047 15.5221 2.4462 O 1 SUR -0.7100
    884 O29f 32.2785 15.0377 0.6445 O 1 SUR -0.7100
    885 O2a0 32.2785 15.0377 6.0497 O 1 SUR -0.7100
    886 Ad6 36.0384 8.6712 1.8017 Si 1 SUR 1.7750
    887 Ad7 34.0383 12.1356 3.6035 Si 1 SUR 1.7750
    888 O2a1 36.2929 11.1277 0.0000 O 1 SUR -0.7100
    889 Ad8 36.2929 11.1277 5.4052 Si 1 SUR 1.7750
    890 O2a2 35.7980 10.1247 1.1573 O 1 SUR -0.7100
    891 O2a3 36.0110 10.9904 7.3456 O 1 SUR -0.4340
    892 O2a4 37.1545 8.7442 2.9590 O 1 SUR -0.7100
    893 O2a5 37.6718 10.6091 4.7607 O 1 SUR -0.7100
    894 O2a6 35.1768 11.2007 4.2479 O 1 SUR -0.7100
    895 O2a7 34.6595 13.0656 2.4462 O 1 SUR -0.7100
    896 O2a8 36.5333 12.5812 0.6445 O 1 SUR -0.7100
    897 O2a9 36.5333 12.5812 6.0497 O 1 SUR -0.7100
    898 Ad9 40.2932 6.2147 1.8017 Si 1 SUR 1.7750
    899 Ada 38.2930 9.6791 3.6035 Si 1 SUR 1.7750
    900 O2aa 40.5477 8.6712 0.0000 O 1 SUR -0.7100
    901 Adb 40.5477 8.6712 5.4052 Si 1 SUR 1.7750
    902 O2ab 40.0528 7.6682 1.1573 O 1 SUR -0.7100
    903 O2ac 40.3023 8.5276 7.3527 O 1 SUR -0.4340
    904 O2ad 39.4316 8.7442 4.2479 O 1 SUR -0.7100
    905 O2ae 38.9142 10.6091 2.4462 O 1 SUR -0.7100
    906 O2af 40.7881 10.1247 0.6445 O 1 SUR -0.7100
    907 O2b0 40.7881 10.1247 6.0497 O 1 SUR -0.7100
    908 O2b1 41.4092 11.2007 2.9590 O 1 SUR -0.7100
    909 O2b2 41.9266 13.0656 4.7607 O 1 SUR -0.7100
    910 Adc 2.0002 33.2362 1.8017 Si 1 SUR 1.7750
    911 Add 0.0000 36.7006 3.6035 Si 1 SUR 1.7750
    912 O2b3 2.2546 35.6927 0.0000 O 1 SUR -0.7100
    913 Ade 2.2546 35.6927 5.4052 Si 1 SUR 1.7750
    914 O2b4 1.7598 34.6897 1.1573 O 1 SUR -0.7100
    915 O2b5 1.9816 35.5221 7.3413 O 1 SUR -0.4340
    916 O2b6 3.1162 33.3092 2.9590 O 1 SUR -0.7100
    917 O2b7 3.6336 35.1741 4.7607 O 1 SUR -0.7100
    918 O2b8 1.1386 35.7657 4.2479 O 1 SUR -0.7100
    919 O2b9 0.6212 37.6306 2.4462 O 1 SUR -0.7100
    920 O2ba 2.4950 37.1462 0.6445 O 1 SUR -0.7100
    921 O2bb 2.4950 37.1462 6.0497 O 1 SUR -0.7100
    922 Adf 6.2550 30.7797 1.8017 Si 1 SUR 1.7750
    923 Ae0 4.2548 34.2441 3.6035 Si 1 SUR 1.7750
    924 O2bc 6.5094 33.2362 0.0000 O 1 SUR -0.7100
    925 Ae1 6.5094 33.2362 5.4052 Si 1 SUR 1.7750
    926 O2bd 6.0146 32.2332 1.1573 O 1 SUR -0.7100
    927 O2be 6.2322 33.0865 7.3454 O 1 SUR -0.4340
    928 O2bf 7.3710 30.8527 2.9590 O 1 SUR -0.7100
    929 O2c0 7.8884 32.7176 4.7607 O 1 SUR -0.7100
    930 O2c1 5.3934 33.3092 4.2479 O 1 SUR -0.7100
    931 O2c2 4.8760 35.1741 2.4462 O 1 SUR -0.7100
    932 O2c3 6.7498 34.6897 0.6445 O 1 SUR -0.7100
    933 O2c4 6.7498 34.6897 6.0497 O 1 SUR -0.7100
    934 Ae2 10.5097 28.3232 1.8017 Si 1 SUR 1.7750
    935 Ae3 8.5096 31.7876 3.6035 Si 1 SUR 1.7750
    936 O2c5 10.7642 30.7797 0.0000 O 1 SUR -0.7100
    937 Ae4 10.7642 30.7797 5.4052 Si 1 SUR 1.7750
    938 O2c6 10.2693 29.7767 1.1573 O 1 SUR -0.7100
    939 O2c7 10.4907 30.6342 7.3462 O 1 SUR -0.4340
    940 O2c8 11.6258 28.3962 2.9590 O 1 SUR -0.7100
    941 O2c9 12.1432 30.2611 4.7607 O 1 SUR -0.7100
    942 O2ca 9.6481 30.8527 4.2479 O 1 SUR -0.7100
    943 O2cb 9.1308 32.7176 2.4462 O 1 SUR -0.7100
    944 O2cc 11.0046 32.2332 0.6445 O 1 SUR -0.7100
    945 O2cd 11.0046 32.2332 6.0497 O 1 SUR -0.7100
    946 Ae5 14.7645 25.8667 1.8017 Si 1 SUR 1.7750
    947 Ae6 12.7643 29.3311 3.6035 Si 1 SUR 1.7750
    948 O2ce 15.0190 28.3232 0.0000 O 1 SUR -0.7100
    949 Ae7 15.0190 28.3232 5.4052 Si 1 SUR 1.7750
    950 O2cf 14.5241 27.3202 1.1573 O 1 SUR -0.7100
    951 O2d0 14.7530 28.1760 7.3456 O 1 SUR -0.4340
    952 O2d1 15.8806 25.9397 2.9590 O 1 SUR -0.7100
    953 O2d2 16.3979 27.8046 4.7607 O 1 SUR -0.7100
    954 O2d3 13.9029 28.3962 4.2479 O 1 SUR -0.7100
    955 O2d4 13.3855 30.2611 2.4462 O 1 SUR -0.7100
    956 O2d5 15.2594 29.7767 0.6445 O 1 SUR -0.7100
    957 O2d6 15.2594 29.7767 6.0497 O 1 SUR -0.7100
    958 Ae8 19.0193 23.4102 1.8017 Si 1 SUR 1.7750
    959 Ae9 17.0191 26.8746 3.6035 Si 1 SUR 1.7750
    960 O2d7 19.2737 25.8667 0.0000 O 1 SUR -0.7100
    961 Aea 19.2737 25.8667 5.4052 Si 1 SUR 1.7750
    962 O2d8 18.7789 24.8637 1.1573 O 1 SUR -0.7100
    963 O2d9 19.0014 25.7226 7.3457 O 1 SUR -0.4340
    964 O2da 20.1353 23.4832 2.9590 O 1 SUR -0.7100
    965 O2db 20.6527 25.3481 4.7607 O 1 SUR -0.7100
    966 O2dc 18.1577 25.9397 4.2479 O 1 SUR -0.7100
    967 O2dd 17.6403 27.8046 2.4462 O 1 SUR -0.7100
    968 O2de 19.5141 27.3202 0.6445 O 1 SUR -0.7100
    969 O2df 19.5141 27.3202 6.0497 O 1 SUR -0.7100
    970 Aeb 23.2741 20.9537 1.8017 Si 1 SUR 1.7750
    971 Aec 21.2739 24.4181 3.6035 Si 1 SUR 1.7750
    972 O2e0 23.5285 23.4102 0.0000 O 1 SUR -0.7100
    973 Aed 23.5285 23.4102 5.4052 Si 1 SUR 1.7750
    974 O2e1 23.0337 22.4072 1.1573 O 1 SUR -0.7100
    975 O2e2 23.2593 23.2696 7.3456 O 1 SUR -0.4340
    976 O2e3 24.3901 21.0267 2.9590 O 1 SUR -0.7100
    977 O2e4 24.9075 22.8916 4.7607 O 1 SUR -0.7100
    978 O2e5 22.4125 23.4832 4.2479 O 1 SUR -0.7100
    979 O2e6 21.8951 25.3481 2.4462 O 1 SUR -0.7100
    980 O2e7 23.7689 24.8637 0.6445 O 1 SUR -0.7100
    981 O2e8 23.7689 24.8637 6.0497 O 1 SUR -0.7100
    982 Aee 27.5289 18.4972 1.8017 Si 1 SUR 1.7750
    983 Aef 25.5287 21.9616 3.6035 Si 1 SUR 1.7750
    984 O2e9 27.7833 20.9537 0.0000 O 1 SUR -0.7100
    985 Af0 27.7833 20.9537 5.4052 Si 1 SUR 1.7750
    986 O2ea 27.2885 19.9507 1.1573 O 1 SUR -0.7100
    987 O2eb 27.5038 20.8072 7.3438 O 1 SUR -0.4340
    988 O2ec 28.6449 18.5702 2.9590 O 1 SUR -0.7100
    989 O2ed 29.1623 20.4351 4.7607 O 1 SUR -0.7100
    990 O2ee 26.6673 21.0267 4.2479 O 1 SUR -0.7100
    991 O2ef 26.1499 22.8916 2.4462 O 1 SUR -0.7100
    992 O2f0 28.0237 22.4072 0.6445 O 1 SUR -0.7100
    993 O2f1 28.0237 22.4072 6.0497 O 1 SUR -0.7100
    994 Af1 31.7837 16.0407 1.8017 Si 1 SUR 1.7750
    995 Af2 29.7835 19.5051 3.6035 Si 1 SUR 1.7750
    996 O2f2 32.0381 18.4972 0.0000 O 1 SUR -0.7100
    997 Af3 32.0381 18.4972 5.4052 Si 1 SUR 1.7750
    998 O2f3 31.5433 17.4942 1.1573 O 1 SUR -0.7100
    999 O2f4 31.7661 18.3471 7.3463 O 1 SUR -0.4340
   1000 O2f5 32.8997 16.1137 2.9590 O 1 SUR -0.7100
   1001 O2f6 33.4171 17.9786 4.7607 O 1 SUR -0.7100
   1002 O2f7 30.9221 18.5702 4.2479 O 1 SUR -0.7100
   1003 O2f8 30.4047 20.4351 2.4462 O 1 SUR -0.7100
   1004 O2f9 32.2785 19.9507 0.6445 O 1 SUR -0.7100
   1005 O2fa 32.2785 19.9507 6.0497 O 1 SUR -0.7100
   1006 Af4 36.0384 13.5842 1.8017 Si 1 SUR 1.7750
   1007 Af5 34.0383 17.0486 3.6035 Si 1 SUR 1.7750
   1008 O2fb 36.2929 16.0407 0.0000 O 1 SUR -0.7100
   1009 Af6 36.2929 16.0407 5.4052 Si 1 SUR 1.7750
   1010 O2fc 35.7980 15.0377 1.1573 O 1 SUR -0.7100
   1011 O2fd 36.0233 15.8919 7.3463 O 1 SUR -0.4340
   1012 O2fe 37.1545 13.6572 2.9590 O 1 SUR -0.7100
   1013 O2ff 37.6718 15.5221 4.7607 O 1 SUR -0.7100
   1014 O300 35.1768 16.1137 4.2479 O 1 SUR -0.7100
   1015 O301 34.6595 17.9786 2.4462 O 1 SUR -0.7100
   1016 O302 36.5333 17.4942 0.6445 O 1 SUR -0.7100
   1017 O303 36.5333 17.4942 6.0497 O 1 SUR -0.7100
   1018 Af7 40.2932 11.1277 1.8017 Si 1 SUR 1.7750
   1019 Af8 38.2930 14.5921 3.6035 Si 1 SUR 1.7750
   1020 O304 40.5477 13.5842 0.0000 O 1 SUR -0.7100
   1021 Af9 40.5477 13.5842 5.4052 Si 1 SUR 1.7750
   1022 O305 40.0528 12.5812 1.1573 O 1 SUR -0.7100
   1023 O306 40.3052 13.4282 7.3521 O 1 SUR -0.4340
   1024 O307 39.4316 13.6572 4.2479 O 1 SUR -0.7100
   1025 O308 38.9142 15.5221 2.4462 O 1 SUR -0.7100
   1026 O309 40.7881 15.0377 0.6445 O 1 SUR -0.7100
   1027 O30a 40.7881 15.0377 6.0497 O 1 SUR -0.7100
   1028 O30b 41.4092 16.1137 2.9590 O 1 SUR -0.7100
   1029 O30c 41.9266 17.9786 4.7607 O 1 SUR -0.7100
   1030 Afa 2.0002 38.1492 1.8017 Si 1 SUR 1.7750
   1031 Afb 2.2546 40.6057 5.4052 Si 1 SUR 1.7750
   1032 O30d 1.7598 39.6027 1.1573 O 1 SUR -0.7100
   1033 O30e 1.9789 40.4410 7.3428 O 1 SUR -0.4340
   1034 O30f 3.1162 38.2222 2.9590 O 1 SUR -0.7100
   1035 O310 3.6336 40.0871 4.7607 O 1 SUR -0.7100
   1036 O311 1.1386 40.6787 4.2479 O 1 SUR -0.7100
   1037 Afc 6.2550 35.6927 1.8017 Si 1 SUR 1.7750
   1038 Afd 4.2548 39.1571 3.6035 Si 1 SUR 1.7750
   1039 O312 6.5094 38.1492 0.0000 O 1 SUR -0.7100
   1040 Afe 6.5094 38.1492 5.4052 Si 1 SUR 1.7750
   1041 O313 6.0146 37.1462 1.1573 O 1 SUR -0.7100
   1042 O314 6.2388 38.0043 7.3457 O 1 SUR -0.4340
   1043 O315 7.3710 35.7657 2.9590 O 1 SUR -0.7100
   1044 O316 7.8884 37.6306 4.7607 O 1 SUR -0.7100
   1045 O317 5.3934 38.2222 4.2479 O 1 SUR -0.7100
   1046 O318 4.8760 40.0871 2.4462 O 1 SUR -0.7100
   1047 O319 6.7498 39.6027 0.6445 O 1 SUR -0.7100
   1048 O31a 6.7498 39.6027 6.0497 O 1 SUR -0.7100
   1049 Aff 10.5097 33.2362 1.8017 Si 1 SUR 1.7750
   1050 A100 8.5096 36.7006 3.6035 Si 1 SUR 1.7750
   1051 O31b 10.7642 35.6927 0.0000 O 1 SUR -0.7100
   1052 A101 10.7642 35.6927 5.4052 Si 1 SUR 1.7750
   1053 O31c 10.2693 34.6897 1.1573 O 1 SUR -0.7100
   1054 O31d 10.4903 35.5538 7.3467 O 1 SUR -0.4340
   1055 O31e 11.6258 33.3092 2.9590 O 1 SUR -0.7100
   1056 O31f 12.1432 35.1741 4.7607 O 1 SUR -0.7100
   1057 O320 9.6481 35.7657 4.2479 O 1 SUR -0.7100
   1058 O321 9.1308 37.6306 2.4462 O 1 SUR -0.7100
   1059 O322 11.0046 37.1462 0.6445 O 1 SUR -0.7100
   1060 O323 11.0046 37.1462 6.0497 O 1 SUR -0.7100
   1061 A102 14.7645 30.7797 1.8017 Si 1 SUR 1.7750
   1062 A103 12.7643 34.2441 3.6035 Si 1 SUR 1.7750
   1063 O324 15.0190 33.2362 0.0000 O 1 SUR -0.7100
   1064 A104 15.0190 33.2362 5.4052 Si 1 SUR 1.7750
   1065 O325 14.5241 32.2332 1.1573 O 1 SUR -0.7100
   1066 O326 14.7430 33.0797 7.3435 O 1 SUR -0.4340
   1067 O327 15.8806 30.8527 2.9590 O 1 SUR -0.7100
   1068 O328 16.3979 32.7176 4.7607 O 1 SUR -0.7100
   1069 O329 13.9029 33.3092 4.2479 O 1 SUR -0.7100
   1070 O32a 13.3855 35.1741 2.4462 O 1 SUR -0.7100
   1071 O32b 15.2594 34.6897 0.6445 O 1 SUR -0.7100
   1072 O32c 15.2594 34.6897 6.0497 O 1 SUR -0.7100
   1073 A105 19.0193 28.3232 1.8017 Si 1 SUR 1.7750
   1074 A106 17.0191 31.7876 3.6035 Si 1 SUR 1.7750
   1075 O32d 19.2737 30.7797 0.0000 O 1 SUR -0.7100
   1076 A107 19.2737 30.7797 5.4052 Si 1 SUR 1.7750
   1077 O32e 18.7789 29.7767 1.1573 O 1 SUR -0.7100
   1078 O32f 18.9986 30.6362 7.3462 O 1 SUR -0.4340
   1079 O330 20.1353 28.3962 2.9590 O 1 SUR -0.7100
   1080 O331 20.6527 30.2611 4.7607 O 1 SUR -0.7100
   1081 O332 18.1577 30.8527 4.2479 O 1 SUR -0.7100
   1082 O333 17.6403 32.7176 2.4462 O 1 SUR -0.7100
   1083 O334 19.5141 32.2332 0.6445 O 1 SUR -0.7100
   1084 O335 19.5141 32.2332 6.0497 O 1 SUR -0.7100
   1085 A108 23.2741 25.8667 1.8017 Si 1 SUR 1.7750
   1086 A109 21.2739 29.3311 3.6035 Si 1 SUR 1.7750
   1087 O336 23.5285 28.3232 0.0000 O 1 SUR -0.7100
   1088 A10a 23.5285 28.3232 5.4052 Si 1 SUR 1.7750
   1089 O337 23.0337 27.3202 1.1573 O 1 SUR -0.7100
   1090 O338 23.2522 28.1781 7.3460 O 1 SUR -0.4340
   1091 O339 24.3901 25.9397 2.9590 O 1 SUR -0.7100
   1092 O33a 24.9075 27.8046 4.7607 O 1 SUR -0.7100
   1093 O33b 22.4125 28.3962 4.2479 O 1 SUR -0.7100
   1094 O33c 21.8951 30.2611 2.4462 O 1 SUR -0.7100
   1095 O33d 23.7689 29.7767 0.6445 O 1 SUR -0.7100
   1096 O33e 23.7689 29.7767 6.0497 O 1 SUR -0.7100
   1097 A10b 27.5289 23.4102 1.8017 Si 1 SUR 1.7750
   1098 A10c 25.5287 26.8746 3.6035 Si 1 SUR 1.7750
   1099 O33f 27.7833 25.8667 0.0000 O 1 SUR -0.7100
   1100 A10d 27.7833 25.8667 5.4052 Si 1 SUR 1.7750
   1101 O340 27.2885 24.8637 1.1573 O 1 SUR -0.7100
   1102 O341 27.5142 25.7201 7.3464 O 1 SUR -0.4340
   1103 O342 28.6449 23.4832 2.9590 O 1 SUR -0.7100
   1104 O343 29.1623 25.3481 4.7607 O 1 SUR -0.7100
   1105 O344 26.6673 25.9397 4.2479 O 1 SUR -0.7100
   1106 O345 26.1499 27.8046 2.4462 O 1 SUR -0.7100
   1107 O346 28.0237 27.3202 0.6445 O 1 SUR -0.7100
   1108 O347 28.0237 27.3202 6.0497 O 1 SUR -0.7100
   1109 A10e 31.7837 20.9537 1.8017 Si 1 SUR 1.7750
   1110 A10f 29.7835 24.4181 3.6035 Si 1 SUR 1.7750
   1111 O348 32.0381 23.4102 0.0000 O 1 SUR -0.7100
   1112 A110 32.0381 23.4102 5.4052 Si 1 SUR 1.7750
   1113 O349 31.5433 22.4072 1.1573 O 1 SUR -0.7100
   1114 O34a 31.7610 23.2728 7.3457 O 1 SUR -0.4340
   1115 O34b 32.8997 21.0267 2.9590 O 1 SUR -0.7100
   1116 O34c 33.4171 22.8916 4.7607 O 1 SUR -0.7100
   1117 O34d 30.9221 23.4832 4.2479 O 1 SUR -0.7100
   1118 O34e 30.4047 25.3481 2.4462 O 1 SUR -0.7100
   1119 O34f 32.2785 24.8637 0.6445 O 1 SUR -0.7100
   1120 O350 32.2785 24.8637 6.0497 O 1 SUR -0.7100
   1121 A111 36.0384 18.4972 1.8017 Si 1 SUR 1.7750
   1122 A112 34.0383 21.9616 3.6035 Si 1 SUR 1.7750
   1123 O351 36.2929 20.9537 0.0000 O 1 SUR -0.7100
   1124 A113 36.2929 20.9537 5.4052 Si 1 SUR 1.7750
   1125 O352 35.7980 19.9507 1.1573 O 1 SUR -0.7100
   1126 O353 36.0180 20.7994 7.3441 O 1 SUR -0.4340
   1127 O354 35.1768 21.0267 4.2479 O 1 SUR -0.7100
   1128 O355 34.6595 22.8916 2.4462 O 1 SUR -0.7100
   1129 O356 36.5333 22.4072 0.6445 O 1 SUR -0.7100
   1130 O357 36.5333 22.4072 6.0497 O 1 SUR -0.7100
   1131 A114 40.2932 16.0407 1.8017 Si 1 SUR 1.7750
   1132 A115 40.5477 18.4972 5.4052 Si 1 SUR 1.7750
   1133 O358 40.3102 18.3452 7.3528 O 1 SUR -0.4340
   1134 A116 6.2550 40.6057 1.8017 Si 1 SUR 1.7750
   1135 A117 6.5094 43.0622 5.4052 Si 1 SUR 1.7750
   1136 O359 6.0146 42.0592 1.1573 O 1 SUR -0.7100
   1137 O35a 6.2624 42.9122 7.3513 O 1 SUR -0.4340
   1138 O35b 7.3710 40.6787 2.9590 O 1 SUR -0.7100
   1139 O35c 7.8884 42.5436 4.7607 O 1 SUR -0.7100
   1140 A118 10.5097 38.1492 1.8017 Si 1 SUR 1.7750
   1141 A119 8.5096 41.6136 3.6035 Si 1 SUR 1.7750
   1142 A11a 10.7642 40.6057 5.4052 Si 1 SUR 1.7750
   1143 O35d 10.2693 39.6027 1.1573 O 1 SUR -0.7100
   1144 O35e 10.5262 40.4535 7.3526 O 1 SUR -0.4340
   1145 O35f 11.6258 38.2222 2.9590 O 1 SUR -0.7100
   1146 O360 12.1432 40.0871 4.7607 O 1 SUR -0.7100
   1147 O361 9.6481 40.6787 4.2479 O 1 SUR -0.7100
   1148 O362 11.0046 42.0592 6.0497 O 1 SUR -0.7100
   1149 A11b 14.7645 35.6927 1.8017 Si 1 SUR 1.7750
   1150 A11c 12.7643 39.1571 3.6035 Si 1 SUR 1.7750
   1151 A11d 15.0190 38.1492 5.4052 Si 1 SUR 1.7750
   1152 O363 14.5241 37.1462 1.1573 O 1 SUR -0.7100
   1153 O364 14.7769 37.9919 7.3510 O 1 SUR -0.4340
   1154 O365 15.8806 35.7657 2.9590 O 1 SUR -0.7100
   1155 O366 16.3979 37.6306 4.7607 O 1 SUR -0.7100
   1156 O367 13.9029 38.2222 4.2479 O 1 SUR -0.7100
   1157 O368 15.2594 39.6027 6.0497 O 1 SUR -0.7100
   1158 A11e 19.0193 33.2362 1.8017 Si 1 SUR 1.7750
   1159 A11f 17.0191 36.7006 3.6035 Si 1 SUR 1.7750
   1160 A120 19.2737 35.6927 5.4052 Si 1 SUR 1.7750
   1161 O369 18.7789 34.6897 1.1573 O 1 SUR -0.7100
   1162 O36a 19.0384 35.5387 7.3520 O 1 SUR -0.4340
   1163 O36b 20.1353 33.3092 2.9590 O 1 SUR -0.7100
   1164 O36c 20.6527 35.1741 4.7607 O 1 SUR -0.7100
   1165 O36d 18.1577 35.7657 4.2479 O 1 SUR -0.7100
   1166 O36e 19.5141 37.1462 6.0497 O 1 SUR -0.7100
   1167 A121 23.2741 30.7797 1.8017 Si 1 SUR 1.7750
   1168 A122 21.2739 34.2441 3.6035 Si 1 SUR 1.7750
   1169 A123 23.5285 33.2362 5.4052 Si 1 SUR 1.7750
   1170 O36f 23.0337 32.2332 1.1573 O 1 SUR -0.7100
   1171 O370 23.2952 33.0877 7.3532 O 1 SUR -0.4340
   1172 O371 24.3901 30.8527 2.9590 O 1 SUR -0.7100
   1173 O372 24.9075 32.7176 4.7607 O 1 SUR -0.7100
   1174 O373 22.4125 33.3092 4.2479 O 1 SUR -0.7100
   1175 O374 23.7689 34.6897 6.0497 O 1 SUR -0.7100
   1176 A124 27.5289 28.3232 1.8017 Si 1 SUR 1.7750
   1177 A125 25.5287 31.7876 3.6035 Si 1 SUR 1.7750
   1178 A126 27.7833 30.7797 5.4052 Si 1 SUR 1.7750
   1179 O375 27.2885 29.7767 1.1573 O 1 SUR -0.7100
   1180 O376 27.5452 30.6265 7.3526 O 1 SUR -0.4340
   1181 O377 28.6449 28.3962 2.9590 O 1 SUR -0.7100
   1182 O378 29.1623 30.2611 4.7607 O 1 SUR -0.7100
   1183 O379 26.6673 30.8527 4.2479 O 1 SUR -0.7100
   1184 O37a 28.0237 32.2332 6.0497 O 1 SUR -0.7100
   1185 A127 31.7837 25.8667 1.8017 Si 1 SUR 1.7750
   1186 A128 29.7835 29.3311 3.6035 Si 1 SUR 1.7750
   1187 A129 32.0381 28.3232 5.4052 Si 1 SUR 1.7750
   1188 O37b 31.5433 27.3202 1.1573 O 1 SUR -0.7100
   1189 O37c 31.7910 28.1679 7.3509 O 1 SUR -0.4340
   1190 O37d 32.8997 25.9397 2.9590 O 1 SUR -0.7100
   1191 O37e 33.4171 27.8046 4.7607 O 1 SUR -0.7100
   1192 O37f 30.9221 28.3962 4.2479 O 1 SUR -0.7100
   1193 O380 32.2785 29.7767 6.0497 O 1 SUR -0.7100
   1194 A12a 36.0384 23.4102 1.8017 Si 1 SUR 1.7750
   1195 A12b 34.0383 26.8746 3.6035 Si 1 SUR 1.7750
   1196 A12c 36.2929 25.8667 5.4052 Si 1 SUR 1.7750
   1197 O381 35.7980 24.8637 1.1573 O 1 SUR -0.7100
   1198 O382 36.0498 25.7152 7.3512 O 1 SUR -0.4340
   1199 O383 35.1768 25.9397 4.2479 O 1 SUR -0.7100
   1200 O384 36.5333 27.3202 6.0497 O 1 SUR -0.7100
   1201 A12d 42.5478 -22.2554 3.6035 Si 1 SUR 1.7750
   1202 A12e 42.5478 17.0486 3.6035 Si 1 SUR 1.7750
   1203 A12f 42.5478 21.9616 3.6035 Si 1 SUR 1.7750
   1204 A130 42.5478 -17.3424 3.6035 Si 1 SUR 1.7750
   1205 A131 42.5478 -12.4294 3.6035 Si 1 SUR 1.7750
   1206 A132 42.5478 -7.5164 3.6035 Si 1 SUR 1.7750
   1207 A133 42.5478 -2.6034 3.6035 Si 1 SUR 1.7750
   1208 A134 42.5478 2.3096 3.6035 Si 1 SUR 1.7750
   1209 A135 42.5478 7.2226 3.6035 Si 1 SUR 1.7750
   1210 A136 42.5478 12.1356 3.6035 Si 1 SUR 1.7750
   1211 A137 2.0002 47.9752 1.8017 Si 1 SUR 1.7750
   1212 A138 40.2932 25.8667 1.8017 Si 1 SUR 1.7750
   1213 A139 6.2550 45.5187 1.8017 Si 1 SUR 1.7750
   1214 A13a 10.5097 43.0622 1.8017 Si 1 SUR 1.7750
   1215 A13b 14.7645 40.6057 1.8017 Si 1 SUR 1.7750
   1216 A13c 19.0193 38.1492 1.8017 Si 1 SUR 1.7750
   1217 A13d 23.2741 35.6927 1.8017 Si 1 SUR 1.7750
   1218 A13e 27.5289 33.2362 1.8017 Si 1 SUR 1.7750
   1219 A13f 31.7837 30.7797 1.8017 Si 1 SUR 1.7750
   1220 A140 36.0384 28.3232 1.8017 Si 1 SUR 1.7750
   1221 C1 1.4939 2.0718 8.5006 c3 2 APT 0.5210
   1222 C2 1.9117 2.1413 10.0583 c3 2 APT 0.2280
   1223 C3 1.1847 2.2082 11.4544 c3 2 APT 0.2280
   1224 C4 2.0238 1.8991 12.7249 c3 2 APT 0.4210
   1225 N1 1.1033 1.7927 13.9280 n 2 APT -0.2600
   1226 H1 2.5194 3.1051 10.1429 hc 2 APT 0.0540
   1227 H2 2.6231 1.2618 10.2059 hc 2 APT 0.0540
   1228 H3 0.4042 1.3813 11.4989 hc 2 APT 0.0540
   1229 H4 0.6524 3.2098 11.5696 hc 2 APT 0.0540
   1230 H5 2.8142 2.7008 12.9025 hc 2 APT 0.0540
   1231 H6 2.5351 0.8881 12.5923 hc 2 APT 0.0540
   1232 H7 0.5782 2.7571 14.0893 hn 2 APT -0.3200
   1233 H8 1.6832 1.5297 14.8378 hn 2 APT -0.3200
   1234 O1 2.3352 3.1822 8.0176 os 2 APT -0.4440
   1235 O2 0.3214 1.1912 8.3223 os 2 APT -0.4440
   1236 C5 3.2805 2.1727 8.6163 c3 2 APT 0.1300
   1237 C6 0.4598 0.6453 9.7015 c3 2 APT 0.1300
   1238 H9 4.2239 2.0662 7.9872 h1 2 APT 0.0400
   1239 Ha 3.5323 2.5907 9.6369 h1 2 APT 0.0400
   1240 Hb 2.8741 1.1272 8.8149 h1 2 APT 0.0400
   1241 Hc -0.2139 -0.2535 9.8635 h1 2 APT 0.0400
   1242 Hd 0.0301 1.5060 10.3017 h1 2 APT 0.0400
   1243 He 1.5360 0.3556 9.9572 h1 2 APT 0.0400
   1244 C7 40.0291 24.2718 8.5090 c3 2 APT 0.5210
   1245 C8 40.3340 24.3473 10.0874 c3 2 APT 0.2280
   1246 O3 40.8447 25.4240 8.0833 os 2 APT -0.4440
   1247 O4 38.8269 23.4761 8.3644 os 2 APT -0.4440
   1248 C9 39.5201 24.3672 11.4502 c3 2 APT 0.2280
   1249 Ca 40.3222 24.0257 12.7316 c3 2 APT 0.4210
   1250 N2 39.3880 23.9037 13.9224 n 2 APT -0.2600
   1251 Hf 40.9333 25.3115 10.1842 hc 2 APT 0.0540
   1252 H10 41.0905 23.5135 10.2602 hc 2 APT 0.0540
   1253 H11 38.7535 23.5258 11.4937 hc 2 APT 0.0540
   1254 H12 38.9633 25.3545 11.5718 hc 2 APT 0.0540
   1255 H13 41.1128 24.8208 12.9322 hc 2 APT 0.0540
   1256 H14 40.8299 23.0145 12.5862 hc 2 APT 0.0540
   1257 H15 38.8621 24.8664 14.0917 hn 2 APT -0.3200
   1258 H16 39.9634 23.6311 14.8324 hn 2 APT -0.3200
   1259 Cb 42.0284 24.6762 8.6500 c3 2 APT 0.1300
   1260 Cc 39.1901 22.7906 9.6550 c3 2 APT 0.1300
   1261 H17 42.7887 24.5039 7.8218 h1 2 APT 0.0400
   1262 H18 42.4911 25.2560 9.5149 h1 2 APT 0.0400
   1263 H19 41.6994 23.6445 9.0130 h1 2 APT 0.0400
   1264 H1a 38.7310 21.7590 9.7807 h1 2 APT 0.0400
   1265 H1b 38.5603 23.4503 10.3201 h1 2 APT 0.0400
   1266 H1c 40.2937 22.6026 9.8628 h1 2 APT 0.0400
   1267 Cd 1.5985 46.2918 8.5008 c3 2 APT 0.5210
   1268 Ce 2.0044 46.3456 10.0547 c3 2 APT 0.2280
   1269 O5 2.4723 47.4342 8.1055 os 2 APT -0.4440
   1270 O6 0.3800 45.4543 8.3318 os 2 APT -0.4440
   1271 Cf 1.2305 46.4338 11.4326 c3 2 APT 0.2280
   1272 C10 2.0362 46.1203 12.7233 c3 2 APT 0.4210
   1273 N3 1.1011 46.0081 13.9151 n 2 APT -0.2600
   1274 H1d 2.6864 47.2555 10.1436 hc 2 APT 0.0540
   1275 H1e 2.6585 45.4238 10.1900 hc 2 APT 0.0540
   1276 H1f 0.4398 45.6165 11.4777 hc 2 APT 0.0540
   1277 H20 0.7055 47.4405 11.5389 hc 2 APT 0.0540
   1278 H21 2.8244 46.9205 12.9163 hc 2 APT 0.0540
   1279 H22 2.5482 45.1090 12.5973 hc 2 APT 0.0540
   1280 H23 0.5727 46.9709 14.0749 hn 2 APT -0.3200
   1281 H24 1.6726 45.7437 14.8299 hn 2 APT -0.3200
   1282 C11 3.7143 46.7567 8.6480 c3 2 APT 0.1300
   1283 C12 0.4677 44.8736 9.7021 c3 2 APT 0.1300
   1284 H25 4.4643 46.6096 7.8052 h1 2 APT 0.0400
   1285 H26 4.1708 47.3775 9.4881 h1 2 APT 0.0400
   1286 H27 3.4534 45.7184 9.0442 h1 2 APT 0.0400
   1287 H28 -0.2194 43.9794 9.8342 h1 2 APT 0.0400
   1288 H29 0.0359 45.7301 10.3070 h1 2 APT 0.0400
   1289 H2a 1.5330 44.5695 9.9829 h1 2 APT 0.0400
   1290 C13 39.8839 -20.0260 8.5019 c3 2 APT 0.5210
   1291 C14 40.2872 -19.9740 10.0561 c3 2 APT 0.2280
   1292 O7 40.7566 -18.8801 8.1142 os 2 APT -0.4440
   1293 O8 38.6704 -20.8700 8.3294 os 2 APT -0.4440
   1294 C15 39.5098 -19.8874 11.4317 c3 2 APT 0.2280
   1295 C16 40.3179 -20.2053 12.7204 c3 2 APT 0.4210
   1296 N4 39.3947 -20.3151 13.9222 n 2 APT -0.2600
   1297 H2b 40.9696 -19.0645 10.1472 hc 2 APT 0.0540
   1298 H2c 40.9401 -20.8965 10.1917 hc 2 APT 0.0540
   1299 H2d 38.7180 -20.7037 11.4750 hc 2 APT 0.0540
   1300 H2e 38.9871 -18.8794 11.5380 hc 2 APT 0.0540
   1301 H2f 41.1102 -19.4078 12.9075 hc 2 APT 0.0540
   1302 H30 40.8270 -21.2175 12.5908 hc 2 APT 0.0540
   1303 H31 38.8649 -19.3536 14.0856 hn 2 APT -0.3200
   1304 H32 39.9734 -20.5789 14.8329 hn 2 APT -0.3200
   1305 C17 41.9972 -19.5637 8.6512 c3 2 APT 0.1300
   1306 C18 38.7588 -21.4524 9.6986 c3 2 APT 0.1300
   1307 H33 42.7464 -19.7091 7.8075 h1 2 APT 0.0400
   1308 H34 42.4566 -18.9489 9.4941 h1 2 APT 0.0400
   1309 H35 41.7324 -20.6026 9.0433 h1 2 APT 0.0400
   1310 H36 38.0743 -22.3490 9.8274 h1 2 APT 0.0400
   1311 H37 38.3219 -20.5984 10.3029 h1 2 APT 0.0400
   1312 H38 39.8246 -21.7520 9.9820 h1 2 APT 0.0400
   1313 C19 5.7515 -0.3880 8.5034 c3 2 APT 0.5210
   1314 C1a 6.1723 -0.3180 10.0599 c3 2 APT 0.2280
   1315 C1b 5.4406 -0.2473 11.4525 c3 2 APT 0.2280
   1316 C1c 6.2762 -0.5567 12.7250 c3 2 APT 0.4210
   1317 N5 5.3563 -0.6645 13.9283 n 2 APT -0.2600
   1318 H39 6.7804 0.6455 10.1459 hc 2 APT 0.0540
   1319 H3a 6.8814 -1.1994 10.2077 hc 2 APT 0.0540
   1320 H3b 4.6579 -1.0720 11.4965 hc 2 APT 0.0540
   1321 H3c 4.9117 0.7564 11.5653 hc 2 APT 0.0540
   1322 H3d 7.0658 0.2458 12.9028 hc 2 APT 0.0540
   1323 H3e 6.7885 -1.5673 12.5943 hc 2 APT 0.0540
   1324 H3f 4.8257 0.2972 14.0881 hn 2 APT -0.3200
   1325 H40 5.9385 -0.9234 14.8379 hn 2 APT -0.3200
   1326 O9 6.5823 0.7290 8.0194 os 2 APT -0.4440
   1327 Oa 4.5749 -1.2618 8.3218 os 2 APT -0.4440
   1328 C1d 7.5336 -0.2781 8.6144 c3 2 APT 0.1300
   1329 C1e 4.7113 -1.8093 9.7011 c3 2 APT 0.1300
   1330 H41 8.4742 -0.3842 7.9813 h1 2 APT 0.0400
   1331 H42 7.7901 0.1399 9.6336 h1 2 APT 0.0400
   1332 H43 7.1320 -1.3254 8.8142 h1 2 APT 0.0400
   1333 H44 4.0395 -2.7099 9.8617 h1 2 APT 0.0400
   1334 H45 4.2803 -0.9497 10.3022 h1 2 APT 0.0400
   1335 H46 5.7869 -2.0990 9.9591 h1 2 APT 0.0400
   1336 C1f 10.0069 -2.8423 8.5010 c3 2 APT 0.5210
   1337 C20 10.4236 -2.7725 10.0589 c3 2 APT 0.2280
   1338 C21 9.6943 -2.7045 11.4533 c3 2 APT 0.2280
   1339 C22 10.5311 -3.0117 12.7257 c3 2 APT 0.4210
   1340 N6 9.6097 -3.1233 13.9275 n 2 APT -0.2600
   1341 H47 11.0288 -1.8075 10.1458 hc 2 APT 0.0540
   1342 H48 11.1340 -3.6528 10.2070 hc 2 APT 0.0540
   1343 H49 8.9156 -3.5330 11.4957 hc 2 APT 0.0540
   1344 H4a 9.1599 -1.7038 11.5668 hc 2 APT 0.0540
   1345 H4b 11.3181 -2.2070 12.9055 hc 2 APT 0.0540
   1346 H4c 11.0467 -4.0204 12.5933 hc 2 APT 0.0540
   1347 H4d 9.0804 -2.1610 14.0877 hn 2 APT -0.3200
   1348 H4e 10.1905 -3.3823 14.8380 hn 2 APT -0.3200
   1349 Ob 10.8354 -1.7242 8.0158 os 2 APT -0.4440
   1350 Oc 8.8320 -3.7170 8.3166 os 2 APT -0.4440
   1351 C23 11.7854 -2.7289 8.6171 c3 2 APT 0.1300
   1352 C24 8.9663 -4.2637 9.6963 c3 2 APT 0.1300
   1353 H4f 12.7254 -2.8379 7.9837 h1 2 APT 0.0400
   1354 H50 12.0405 -2.3058 9.6345 h1 2 APT 0.0400
   1355 H51 11.3865 -3.7765 8.8212 h1 2 APT 0.0400
   1356 H52 8.2904 -5.1611 9.8573 h1 2 APT 0.0400
   1357 H53 8.5385 -3.4031 10.2982 h1 2 APT 0.0400
   1358 H54 10.0409 -4.5568 9.9548 h1 2 APT 0.0400
   1359 C25 14.2630 -5.2959 8.5015 c3 2 APT 0.5210
   1360 C26 14.6781 -5.2270 10.0595 c3 2 APT 0.2280
   1361 C27 13.9486 -5.1544 11.4533 c3 2 APT 0.2280
   1362 C28 14.7869 -5.4670 12.7232 c3 2 APT 0.4210
   1363 N7 13.8683 -5.5714 13.9277 n 2 APT -0.2600
   1364 H55 15.2879 -4.2647 10.1450 hc 2 APT 0.0540
   1365 H56 15.3854 -6.1095 10.2091 hc 2 APT 0.0540
   1366 H57 13.1653 -5.9785 11.4981 hc 2 APT 0.0540
   1367 H58 13.4206 -4.1504 11.5676 hc 2 APT 0.0540
   1368 H59 15.5788 -4.6666 12.9001 hc 2 APT 0.0540
   1369 H5a 15.2966 -6.4789 12.5915 hc 2 APT 0.0540
   1370 H5b 13.3420 -4.6073 14.0877 hn 2 APT -0.3200
   1371 H5c 14.4494 -5.8343 14.8369 hn 2 APT -0.3200
   1372 Od 15.1023 -4.1839 8.0204 os 2 APT -0.4440
   1373 Oe 13.0833 -6.1653 8.3226 os 2 APT -0.4440
   1374 C29 16.0454 -5.1956 8.6197 c3 2 APT 0.1300
   1375 C2a 13.2181 -6.7149 9.7012 c3 2 APT 0.1300
   1376 H5d 16.9877 -5.3051 7.9897 h1 2 APT 0.0400
   1377 H5e 16.2994 -4.7772 9.6395 h1 2 APT 0.0400
   1378 H5f 15.6370 -6.2406 8.8179 h1 2 APT 0.0400
   1379 H60 12.5444 -7.6142 9.8611 h1 2 APT 0.0400
   1380 H61 12.7893 -5.8551 10.3034 h1 2 APT 0.0400
   1381 H62 14.2934 -7.0083 9.9567 h1 2 APT 0.0400
   1382 C2b 18.5227 -7.7492 8.5000 c3 2 APT 0.5210
   1383 C2c 18.9346 -7.6837 10.0588 c3 2 APT 0.2280
   1384 C2d 18.2031 -7.6145 11.4517 c3 2 APT 0.2280
   1385 C2e 19.0421 -7.9204 12.7227 c3 2 APT 0.4210
   1386 N8 18.1233 -8.0285 13.9267 n 2 APT -0.2600
   1387 H63 19.5416 -6.7199 10.1466 hc 2 APT 0.0540
   1388 H64 19.6453 -8.5637 10.2077 hc 2 APT 0.0540
   1389 H65 17.4231 -8.4418 11.4968 hc 2 APT 0.0540
   1390 H66 17.6717 -6.6121 11.5647 hc 2 APT 0.0540
   1391 H67 19.8315 -7.1174 12.8994 hc 2 APT 0.0540
   1392 H68 19.5554 -8.9305 12.5919 hc 2 APT 0.0540
   1393 H69 17.5939 -7.0661 14.0862 hn 2 APT -0.3200
   1394 H6a 18.7045 -8.2883 14.8367 hn 2 APT -0.3200
   1395 Of 19.3589 -6.6355 8.0167 os 2 APT -0.4440
   1396 O10 17.3460 -8.6214 8.3196 os 2 APT -0.4440
   1397 C2f 20.2997 -7.6488 8.6171 c3 2 APT 0.1300
   1398 C30 17.4788 -9.1780 9.6958 c3 2 APT 0.1300
   1399 H6b 21.2427 -7.7596 7.9883 h1 2 APT 0.0400
   1400 H6c 20.5529 -7.2318 9.6378 h1 2 APT 0.0400
   1401 H6d 19.8907 -8.6935 8.8154 h1 2 APT 0.0400
   1402 H6e 16.8055 -10.0786 9.8499 h1 2 APT 0.0400
   1403 H6f 17.0468 -8.3223 10.3014 h1 2 APT 0.0400
   1404 H70 18.5536 -9.4689 9.9557 h1 2 APT 0.0400
   1405 C31 22.7705 -10.2063 8.5022 c3 2 APT 0.5210
   1406 C32 23.1872 -10.1375 10.0594 c3 2 APT 0.2280
   1407 C33 22.4547 -10.0648 11.4511 c3 2 APT 0.2280
   1408 C34 23.2966 -10.3781 12.7178 c3 2 APT 0.4210
   1409 N9 22.3778 -10.4860 13.9212 n 2 APT -0.2600
   1410 H71 23.7984 -9.1762 10.1460 hc 2 APT 0.0540
   1411 H72 23.8930 -11.0212 10.2085 hc 2 APT 0.0540
   1412 H73 21.6722 -10.8896 11.4971 hc 2 APT 0.0540
   1413 H74 21.9266 -9.0609 11.5671 hc 2 APT 0.0540
   1414 H75 24.0877 -9.5769 12.8951 hc 2 APT 0.0540
   1415 H76 23.8066 -11.3895 12.5839 hc 2 APT 0.0540
   1416 H77 21.8490 -9.5236 14.0823 hn 2 APT -0.3200
   1417 H78 22.9586 -10.7479 14.8308 hn 2 APT -0.3200
   1418 O11 23.6052 -9.0940 8.0148 os 2 APT -0.4440
   1419 O12 21.5949 -11.0809 8.3207 os 2 APT -0.4440
   1420 C35 24.5524 -10.1032 8.6137 c3 2 APT 0.1300
   1421 C36 21.7270 -11.6321 9.6990 c3 2 APT 0.1300
   1422 H79 25.4934 -10.2139 7.9818 h1 2 APT 0.0400
   1423 H7a 24.8071 -9.6807 9.6313 h1 2 APT 0.0400
   1424 H7b 24.1478 -11.1484 8.8186 h1 2 APT 0.0400
   1425 H7c 21.0532 -12.5318 9.8567 h1 2 APT 0.0400
   1426 H7d 21.2969 -10.7737 10.3021 h1 2 APT 0.0400
   1427 H7e 22.8023 -11.9228 9.9573 h1 2 APT 0.0400
   1428 C37 27.0214 -12.6614 8.5038 c3 2 APT 0.5210
   1429 C38 27.4417 -12.5991 10.0606 c3 2 APT 0.2280
   1430 C39 26.7112 -12.5248 11.4532 c3 2 APT 0.2280
   1431 C3a 27.5480 -12.8363 12.7242 c3 2 APT 0.4210
   1432 Na 26.6252 -12.9434 13.9249 n 2 APT -0.2600
   1433 H7f 28.0510 -11.6370 10.1497 hc 2 APT 0.0540
   1434 H80 28.1487 -13.4827 10.2061 hc 2 APT 0.0540
   1435 H81 25.9274 -13.3486 11.4963 hc 2 APT 0.0540
   1436 H82 26.1840 -11.5202 11.5670 hc 2 APT 0.0540
   1437 H83 28.3384 -12.0348 12.9035 hc 2 APT 0.0540
   1438 H84 28.0594 -13.8473 12.5927 hc 2 APT 0.0540
   1439 H85 26.1004 -11.9785 14.0845 hn 2 APT -0.3200
   1440 H86 27.2064 -13.2044 14.8345 hn 2 APT -0.3200
   1441 O13 27.8519 -11.5439 8.0202 os 2 APT -0.4440
   1442 O14 25.8485 -13.5386 8.3171 os 2 APT -0.4440
   1443 C3b 28.8012 -12.5548 8.6118 c3 2 APT 0.1300
   1444 C3c 25.9813 -14.0866 9.6965 c3 2 APT 0.1300
   1445 H87 29.7421 -12.6597 7.9789 h1 2 APT 0.0400
   1446 H88 29.0560 -12.1346 9.6299 h1 2 APT 0.0400
   1447 H89 28.4014 -13.6022 8.8146 h1 2 APT 0.0400
   1448 H8a 25.3064 -14.9850 9.8561 h1 2 APT 0.0400
   1449 H8b 25.5537 -13.2265 10.2993 h1 2 APT 0.0400
   1450 H8c 27.0556 -14.3808 9.9547 h1 2 APT 0.0400
   1451 C3d 31.2900 -15.1233 8.5020 c3 2 APT 0.5210
   1452 C3e 31.7015 -15.0553 10.0609 c3 2 APT 0.2280
   1453 C3f 30.9687 -14.9875 11.4525 c3 2 APT 0.2280
   1454 C40 31.8100 -15.2974 12.7209 c3 2 APT 0.4210
   1455 Nb 30.8871 -15.4087 13.9209 n 2 APT -0.2600
   1456 H8d 32.3085 -14.0916 10.1502 hc 2 APT 0.0540
   1457 H8e 32.4098 -15.9370 10.2100 hc 2 APT 0.0540
   1458 H8f 30.1877 -15.8141 11.4953 hc 2 APT 0.0540
   1459 H90 30.4377 -13.9852 11.5686 hc 2 APT 0.0540
   1460 H91 32.5977 -14.4936 12.9014 hc 2 APT 0.0540
   1461 H92 32.3242 -16.3068 12.5882 hc 2 APT 0.0540
   1462 H93 30.3573 -14.4466 14.0807 hn 2 APT -0.3200
   1463 H94 31.4656 -15.6699 14.8320 hn 2 APT -0.3200
   1464 O15 32.1170 -14.0049 8.0141 os 2 APT -0.4440
   1465 O16 30.1067 -15.9862 8.3176 os 2 APT -0.4440
   1466 C41 33.0614 -15.0147 8.6154 c3 2 APT 0.1300
   1467 C42 30.2370 -16.5452 9.6933 c3 2 APT 0.1300
   1468 H95 34.0025 -15.1267 7.9840 h1 2 APT 0.0400
   1469 H96 33.3166 -14.5923 9.6329 h1 2 APT 0.0400
   1470 H97 32.6575 -16.0602 8.8199 h1 2 APT 0.0400
   1471 H98 29.5597 -17.4426 9.8490 h1 2 APT 0.0400
   1472 H99 29.8105 -15.6872 10.2995 h1 2 APT 0.0400
   1473 H9a 31.3112 -16.8398 9.9517 h1 2 APT 0.0400
   1474 C43 35.5479 -17.5843 8.5030 c3 2 APT 0.5210
   1475 C44 35.9630 -17.5135 10.0604 c3 2 APT 0.2280
   1476 C45 35.2293 -17.4386 11.4511 c3 2 APT 0.2280
   1477 C46 36.0668 -17.7436 12.7228 c3 2 APT 0.4210
   1478 Nc 35.1392 -17.8541 13.9197 n 2 APT -0.2600
   1479 H9b 36.5648 -16.5467 10.1490 hc 2 APT 0.0540
   1480 H9c 36.6746 -18.3926 10.2092 hc 2 APT 0.0540
   1481 H9d 34.4491 -18.2655 11.4979 hc 2 APT 0.0540
   1482 H9e 34.6977 -16.4359 11.5607 hc 2 APT 0.0540
   1483 H9f 36.8546 -16.9396 12.9026 hc 2 APT 0.0540
   1484 Ha0 36.5812 -18.7534 12.5936 hc 2 APT 0.0540
   1485 Ha1 34.6073 -16.8927 14.0770 hn 2 APT -0.3200
   1486 Ha2 35.7143 -18.1146 14.8332 hn 2 APT -0.3200
   1487 O17 36.3665 -16.4622 8.0092 os 2 APT -0.4440
   1488 O18 34.3618 -18.4436 8.3249 os 2 APT -0.4440
   1489 C47 37.3274 -17.4538 8.6101 c3 2 APT 0.1300
   1490 C48 34.4952 -19.0019 9.7000 c3 2 APT 0.1300
   1491 Ha3 38.2704 -17.5535 7.9802 h1 2 APT 0.0400
   1492 Ha4 37.5739 -17.0279 9.6280 h1 2 APT 0.0400
   1493 Ha5 36.9323 -18.5037 8.8107 h1 2 APT 0.0400
   1494 Ha6 33.8184 -19.9000 9.8540 h1 2 APT 0.0400
   1495 Ha7 34.0670 -18.1448 10.3062 h1 2 APT 0.0400
   1496 Ha8 35.5697 -19.2965 9.9569 h1 2 APT 0.0400
   1497 C49 1.4999 6.9871 8.4991 c3 2 APT 0.5210
   1498 C4a 1.9140 7.0554 10.0574 c3 2 APT 0.2280
   1499 C4b 1.1834 7.1247 11.4508 c3 2 APT 0.2280
   1500 C4c 2.0173 6.8138 12.7242 c3 2 APT 0.4210
   1501 Nd 1.0952 6.7089 13.9267 n 2 APT -0.2600
   1502 Ha9 2.5235 8.0176 10.1454 hc 2 APT 0.0540
   1503 Haa 2.6202 6.1719 10.2064 hc 2 APT 0.0540
   1504 Hab 0.4010 6.2997 11.4948 hc 2 APT 0.0540
   1505 Hac 0.6552 8.1285 11.5653 hc 2 APT 0.0540
   1506 Had 2.8094 7.6137 12.9028 hc 2 APT 0.0540
   1507 Hae 2.5265 5.8017 12.5925 hc 2 APT 0.0540
   1508 Haf 0.5716 7.6742 14.0884 hn 2 APT -0.3200
   1509 Hb0 1.6729 6.4430 14.8371 hn 2 APT -0.3200
   1510 O19 2.3375 8.0996 8.0136 os 2 APT -0.4440
   1511 O1a 0.3251 6.1097 8.3218 os 2 APT -0.4440
   1512 C4d 3.2805 7.0914 8.6197 c3 2 APT 0.1300
   1513 C4e 0.4590 5.5561 9.6993 c3 2 APT 0.1300
   1514 Hb1 4.2230 6.9795 7.9904 h1 2 APT 0.0400
   1515 Hb2 3.5354 7.5104 9.6394 h1 2 APT 0.0400
   1516 Hb3 2.8751 6.0456 8.8200 h1 2 APT 0.0400
   1517 Hb4 -0.2119 4.6538 9.8555 h1 2 APT 0.0400
   1518 Hb5 0.0258 6.4133 10.3019 h1 2 APT 0.0400
   1519 Hb6 1.5346 5.2679 9.9592 h1 2 APT 0.0400
   1520 C4f 5.8936 4.6161 8.5117 c3 2 APT 0.5210
   1521 C50 6.2071 4.6973 10.0941 c3 2 APT 0.2280
   1522 C51 5.4456 4.7053 11.4753 c3 2 APT 0.2280
   1523 C52 6.2830 4.3730 12.7361 c3 2 APT 0.4210
   1524 Ne 5.3501 4.2516 13.9263 n 2 APT -0.2600
   1525 Hb7 6.7720 5.6848 10.1840 hc 2 APT 0.0540
   1526 Hb8 6.9930 3.8895 10.2764 hc 2 APT 0.0540
   1527 Hb9 4.6885 3.8558 11.5199 hc 2 APT 0.0540
   1528 Hba 4.8857 5.6892 11.6055 hc 2 APT 0.0540
   1529 Hbb 7.0700 5.1742 12.9282 hc 2 APT 0.0540
   1530 Hbc 6.7952 3.3644 12.5879 hc 2 APT 0.0540
   1531 Hbd 4.8239 5.2153 14.0894 hn 2 APT -0.3200
   1532 Hbe 5.9235 3.9830 14.8385 hn 2 APT -0.3200
   1533 O1b 6.6750 5.7293 7.9877 os 2 APT -0.4440
   1534 O1c 4.7318 3.7855 8.3626 os 2 APT -0.4440
   1535 C53 7.5429 4.6645 8.6139 c3 2 APT 0.1300
   1536 C54 5.1346 3.1264 9.6559 c3 2 APT 0.1300
   1537 Hbf 8.4955 4.5079 8.0097 h1 2 APT 0.0400
   1538 Hc0 7.7957 5.0926 9.6301 h1 2 APT 0.0400
   1539 Hc1 7.0913 3.6413 8.8307 h1 2 APT 0.0400
   1540 Hc2 4.6964 2.0881 9.7969 h1 2 APT 0.0400
   1541 Hc3 4.5121 3.7809 10.3332 h1 2 APT 0.0400
   1542 Hc4 6.2476 2.9573 9.8342 h1 2 APT 0.0400
   1543 C55 10.1545 2.1593 8.5138 c3 2 APT 0.5210
   1544 C56 10.4602 2.2389 10.0977 c3 2 APT 0.2280
   1545 C57 9.6920 2.2515 11.4754 c3 2 APT 0.2280
   1546 C58 10.5300 1.9173 12.7361 c3 2 APT 0.4210
   1547 Nf 9.6050 1.7959 13.9331 n 2 APT -0.2600
   1548 Hc5 11.0260 3.2255 10.1898 hc 2 APT 0.0540
   1549 Hc6 11.2459 1.4316 10.2826 hc 2 APT 0.0540
   1550 Hc7 8.9311 1.4053 11.5187 hc 2 APT 0.0540
   1551 Hc8 9.1355 3.2378 11.6028 hc 2 APT 0.0540
   1552 Hc9 11.3202 2.7163 12.9247 hc 2 APT 0.0540
   1553 Hca 11.0401 0.9080 12.5861 hc 2 APT 0.0540
   1554 Hcb 9.0771 2.7579 14.1002 hn 2 APT -0.3200
   1555 Hcc 10.1849 1.5275 14.8413 hn 2 APT -0.3200
   1556 O1d 10.9306 3.2726 7.9809 os 2 APT -0.4440
   1557 O1e 8.9970 1.3241 8.3580 os 2 APT -0.4440
   1558 C59 11.7951 2.2075 8.6107 c3 2 APT 0.1300
   1559 C5a 9.3937 0.6683 9.6549 c3 2 APT 0.1300
   1560 Hcd 12.7473 2.0464 8.0073 h1 2 APT 0.0400
   1561 Hce 12.0471 2.6397 9.6251 h1 2 APT 0.0400
   1562 Hcf 11.3409 1.1862 8.8307 h1 2 APT 0.0400
   1563 Hd0 8.9547 -0.3703 9.7908 h1 2 APT 0.0400
   1564 Hd1 8.7669 1.3210 10.3301 h1 2 APT 0.0400
   1565 Hd2 10.5054 0.4985 9.8400 h1 2 APT 0.0400
   1566 C5b 14.4100 -0.2957 8.5143 c3 2 APT 0.5210
   1567 C5c 14.7186 -0.2155 10.0977 c3 2 APT 0.2280
   1568 C5d 13.9527 -0.2074 11.4768 c3 2 APT 0.2280
   1569 C5e 14.7920 -0.5380 12.7375 c3 2 APT 0.4210
   1570 N10 13.8676 -0.6594 13.9343 n 2 APT -0.2600
   1571 Hd3 15.2836 0.7718 10.1893 hc 2 APT 0.0540
   1572 Hd4 15.5048 -1.0228 10.2806 hc 2 APT 0.0540
   1573 Hd5 13.1960 -1.0574 11.5184 hc 2 APT 0.0540
   1574 Hd6 13.3922 0.7766 11.6047 hc 2 APT 0.0540
   1575 Hd7 15.5788 0.2645 12.9254 hc 2 APT 0.0540
   1576 Hd8 15.3050 -1.5463 12.5896 hc 2 APT 0.0540
   1577 Hd9 13.3393 0.3029 14.0981 hn 2 APT -0.3200
   1578 Hda 14.4473 -0.9236 14.8438 hn 2 APT -0.3200
   1579 O1f 15.1860 0.8198 7.9875 os 2 APT -0.4440
   1580 O20 13.2537 -1.1324 8.3593 os 2 APT -0.4440
   1581 C5f 16.0503 -0.2493 8.6121 c3 2 APT 0.1300
   1582 C60 13.6461 -1.7857 9.6579 c3 2 APT 0.1300
   1583 Hdb 17.0013 -0.4087 8.0063 h1 2 APT 0.0400
   1584 Hdc 16.3065 0.1757 9.6286 h1 2 APT 0.0400
   1585 Hdd 15.5941 -1.2705 8.8285 h1 2 APT 0.0400
   1586 Hde 13.2031 -2.8223 9.7967 h1 2 APT 0.0400
   1587 Hdf 13.0206 -1.1272 10.3292 h1 2 APT 0.0400
   1588 He0 14.7573 -1.9569 9.8448 h1 2 APT 0.0400
   1589 C61 18.6709 -2.7666 8.5135 c3 2 APT 0.5210
   1590 C62 18.9761 -2.6783 10.0966 c3 2 APT 0.2280
   1591 C63 18.2102 -2.6614 11.4750 c3 2 APT 0.2280
   1592 C64 19.0478 -2.9950 12.7356 c3 2 APT 0.4210
   1593 N11 18.1154 -3.1221 13.9259 n 2 APT -0.2600
   1594 He1 19.5394 -1.6898 10.1844 hc 2 APT 0.0540
   1595 He2 19.7626 -3.4844 10.2834 hc 2 APT 0.0540
   1596 He3 17.4501 -3.5080 11.5216 hc 2 APT 0.0540
   1597 He4 17.6532 -1.6752 11.6019 hc 2 APT 0.0540
   1598 He5 19.8339 -2.1929 12.9279 hc 2 APT 0.0540
   1599 He6 19.5618 -4.0025 12.5858 hc 2 APT 0.0540
   1600 He7 17.5847 -2.1610 14.0890 hn 2 APT -0.3200
   1601 He8 18.6900 -3.3877 14.8381 hn 2 APT -0.3200
   1602 O21 19.4251 -1.6333 7.9916 os 2 APT -0.4440
   1603 O22 17.5033 -3.5886 8.3659 os 2 APT -0.4440
   1604 C65 20.3009 -2.6977 8.6081 c3 2 APT 0.1300
   1605 C66 17.9030 -4.2473 9.6602 c3 2 APT 0.1300
   1606 He9 21.2484 -2.8508 7.9953 h1 2 APT 0.0400
   1607 Hea 20.5594 -2.2714 9.6229 h1 2 APT 0.0400
   1608 Heb 19.8554 -3.7229 8.8289 h1 2 APT 0.0400
   1609 Hec 17.4626 -5.2848 9.7997 h1 2 APT 0.0400
   1610 Hed 17.2788 -3.5923 10.3355 h1 2 APT 0.0400
   1611 Hee 19.0153 -4.4178 9.8420 h1 2 APT 0.0400
   1612 C67 22.9182 -5.2108 8.5104 c3 2 APT 0.5210
   1613 C68 23.2234 -5.1299 10.0944 c3 2 APT 0.2280
   1614 C69 22.4578 -5.1206 11.4736 c3 2 APT 0.2280
   1615 C6a 23.2936 -5.4567 12.7353 c3 2 APT 0.4210
   1616 N12 22.3671 -5.5786 13.9312 n 2 APT -0.2600
   1617 Hef 23.7884 -4.1428 10.1864 hc 2 APT 0.0540
   1618 Hf0 24.0088 -5.9375 10.2793 hc 2 APT 0.0540
   1619 Hf1 21.6980 -5.9677 11.5153 hc 2 APT 0.0540
   1620 Hf2 21.9006 -4.1350 11.6038 hc 2 APT 0.0540
   1621 Hf3 24.0822 -4.6567 12.9257 hc 2 APT 0.0540
   1622 Hf4 23.8045 -6.4658 12.5854 hc 2 APT 0.0540
   1623 Hf5 21.8383 -4.6165 14.0948 hn 2 APT -0.3200
   1624 Hf6 22.9478 -5.8417 14.8405 hn 2 APT -0.3200
   1625 O23 23.6966 -4.0977 7.9808 os 2 APT -0.4440
   1626 O24 21.7575 -6.0418 8.3568 os 2 APT -0.4440
   1627 C6b 24.5615 -5.1602 8.6153 c3 2 APT 0.1300
   1628 C6c 22.1551 -6.7004 9.6522 c3 2 APT 0.1300
   1629 Hf7 25.5160 -5.3177 8.0146 h1 2 APT 0.0400
   1630 Hf8 24.8116 -4.7298 9.6311 h1 2 APT 0.0400
   1631 Hf9 24.1103 -6.1834 8.8330 h1 2 APT 0.0400
   1632 Hfa 21.7170 -7.7390 9.7922 h1 2 APT 0.0400
   1633 Hfb 21.5295 -6.0464 10.3274 h1 2 APT 0.0400
   1634 Hfc 23.2671 -6.8698 9.8350 h1 2 APT 0.0400
   1635 C6d 27.1709 -7.6661 8.5117 c3 2 APT 0.5210
   1636 C6e 27.4817 -7.5840 10.0952 c3 2 APT 0.2280
   1637 C6f 26.7193 -7.5776 11.4766 c3 2 APT 0.2280
   1638 C70 27.5598 -7.9149 12.7346 c3 2 APT 0.4210
   1639 N13 26.6328 -8.0386 13.9297 n 2 APT -0.2600
   1640 Hfd 28.0460 -6.5963 10.1859 hc 2 APT 0.0540
   1641 Hfe 28.2685 -8.3907 10.2775 hc 2 APT 0.0540
   1642 Hff 25.9602 -8.4256 11.5173 hc 2 APT 0.0540
   1643 H100 26.1607 -6.5932 11.6094 hc 2 APT 0.0540
   1644 H101 28.3484 -7.1146 12.9243 hc 2 APT 0.0540
   1645 H102 28.0712 -8.9236 12.5834 hc 2 APT 0.0540
   1646 H103 26.0994 -7.0788 14.0913 hn 2 APT -0.3200
   1647 H104 27.2114 -8.2995 14.8409 hn 2 APT -0.3200
   1648 O25 27.9444 -6.5482 7.9838 os 2 APT -0.4440
   1649 O26 26.0156 -8.5048 8.3577 os 2 APT -0.4440
   1650 C71 28.8141 -7.6131 8.6077 c3 2 APT 0.1300
   1651 C72 26.4119 -9.1548 9.6574 c3 2 APT 0.1300
   1652 H105 29.7641 -7.7719 8.0000 h1 2 APT 0.0400
   1653 H106 29.0685 -7.1829 9.6220 h1 2 APT 0.0400
   1654 H107 28.3635 -8.6355 8.8306 h1 2 APT 0.0400
   1655 H108 25.9684 -10.1903 9.8027 h1 2 APT 0.0400
   1656 H109 25.7885 -8.4929 10.3272 h1 2 APT 0.0400
   1657 H10a 27.5240 -9.3255 9.8401 h1 2 APT 0.0400
   1658 C73 31.4304 -10.1307 8.5136 c3 2 APT 0.5210
   1659 C74 31.7392 -10.0473 10.0963 c3 2 APT 0.2280
   1660 C75 30.9742 -10.0341 11.4747 c3 2 APT 0.2280
   1661 C76 31.8144 -10.3658 12.7336 c3 2 APT 0.4210
   1662 N14 30.8839 -10.4853 13.9254 n 2 APT -0.2600
   1663 H10b 32.3037 -9.0596 10.1874 hc 2 APT 0.0540
   1664 H10c 32.5240 -10.8557 10.2806 hc 2 APT 0.0540
   1665 H10d 30.2161 -10.8826 11.5207 hc 2 APT 0.0540
   1666 H10e 30.4155 -9.0489 11.6015 hc 2 APT 0.0540
   1667 H10f 32.6030 -9.5655 12.9229 hc 2 APT 0.0540
   1668 H110 32.3244 -11.3756 12.5861 hc 2 APT 0.0540
   1669 H111 30.3560 -9.5225 14.0875 hn 2 APT -0.3200
   1670 H112 31.4580 -10.7527 14.8375 hn 2 APT -0.3200
   1671 O27 32.1946 -9.0026 7.9958 os 2 APT -0.4440
   1672 O28 30.2614 -10.9508 8.3658 os 2 APT -0.4440
   1673 C77 33.0668 -10.0695 8.6138 c3 2 APT 0.1300
   1674 C78 30.6593 -11.6127 9.6593 c3 2 APT 0.1300
   1675 H113 34.0149 -10.2259 8.0027 h1 2 APT 0.0400
   1676 H114 33.3258 -9.6466 9.6303 h1 2 APT 0.0400
   1677 H115 32.6166 -11.0937 8.8295 h1 2 APT 0.0400
   1678 H116 30.2145 -12.6486 9.7980 h1 2 APT 0.0400
   1679 H117 30.0368 -10.9557 10.3344 h1 2 APT 0.0400
   1680 H118 31.7709 -11.7871 9.8415 h1 2 APT 0.0400
   1681 C79 35.6795 -12.5772 8.5098 c3 2 APT 0.5210
   1682 C7a 35.9902 -12.4957 10.0927 c3 2 APT 0.2280
   1683 C7b 35.2245 -12.4862 11.4718 c3 2 APT 0.2280
   1684 C7c 36.0644 -12.8202 12.7310 c3 2 APT 0.4210
   1685 N15 35.1378 -12.9527 13.9252 n 2 APT -0.2600
   1686 H119 36.5514 -11.5064 10.1843 hc 2 APT 0.0540
   1687 H11a 36.7777 -13.3017 10.2756 hc 2 APT 0.0540
   1688 H11b 34.4678 -13.3361 11.5150 hc 2 APT 0.0540
   1689 H11c 34.6632 -11.5027 11.6014 hc 2 APT 0.0540
   1690 H11d 36.8495 -12.0173 12.9241 hc 2 APT 0.0540
   1691 H11e 36.5799 -13.8263 12.5780 hc 2 APT 0.0540
   1692 H11f 34.6059 -11.9933 14.0941 hn 2 APT -0.3200
   1693 H120 35.7163 -13.2200 14.8346 hn 2 APT -0.3200
   1694 O29 36.4547 -11.4608 7.9795 os 2 APT -0.4440
   1695 O2a 34.5250 -13.4173 8.3567 os 2 APT -0.4440
   1696 C7d 37.3336 -12.5106 8.6096 c3 2 APT 0.1300
   1697 C7e 34.9204 -14.0701 9.6554 c3 2 APT 0.1300
   1698 H121 38.2888 -12.6579 8.0080 h1 2 APT 0.0400
   1699 H122 37.5773 -12.0806 9.6274 h1 2 APT 0.0400
   1700 H123 36.8877 -13.5374 8.8231 h1 2 APT 0.0400
   1701 H124 34.4797 -15.1077 9.7957 h1 2 APT 0.0400
   1702 H125 34.2943 -13.4130 10.3274 h1 2 APT 0.0400
   1703 H126 36.0324 -14.2378 9.8403 h1 2 APT 0.0400
   1704 C7f 40.0138 -15.0257 8.5093 c3 2 APT 0.5210
   1705 C80 40.3286 -14.9526 10.0861 c3 2 APT 0.2280
   1706 C81 39.5207 -14.9352 11.4527 c3 2 APT 0.2280
   1707 C82 40.3280 -15.2728 12.7329 c3 2 APT 0.4210
   1708 N16 39.3949 -15.4046 13.9235 n 2 APT -0.2600
   1709 H127 40.9257 -13.9866 10.1801 hc 2 APT 0.0540
   1710 H128 41.0882 -15.7847 10.2543 hc 2 APT 0.0540
   1711 H129 38.7562 -15.7784 11.4979 hc 2 APT 0.0540
   1712 H12a 38.9619 -13.9488 11.5744 hc 2 APT 0.0540
   1713 H12b 41.1138 -14.4732 12.9352 hc 2 APT 0.0540
   1714 H12c 40.8416 -16.2809 12.5872 hc 2 APT 0.0540
   1715 H12d 38.8648 -14.4442 14.0918 hn 2 APT -0.3200
   1716 H12e 39.9721 -15.6723 14.8338 hn 2 APT -0.3200
   1717 O2b 40.8433 -13.8837 8.0791 os 2 APT -0.4440
   1718 O2c 38.8230 -15.8439 8.3664 os 2 APT -0.4440
   1719 C83 42.0249 -14.6334 8.6479 c3 2 APT 0.1300
   1720 C84 39.1827 -16.5168 9.6632 c3 2 APT 0.1300
   1721 H12f 42.7914 -14.8019 7.8246 h1 2 APT 0.0400
   1722 H130 42.4818 -14.0564 9.5177 h1 2 APT 0.0400
   1723 H131 41.6922 -15.6656 9.0062 h1 2 APT 0.0400
   1724 H132 38.7291 -17.5499 9.7935 h1 2 APT 0.0400
   1725 H133 38.5541 -15.8513 10.3242 h1 2 APT 0.0400
   1726 H134 40.2866 -16.6989 9.8748 h1 2 APT 0.0400
   1727 C85 1.4961 11.8997 8.5040 c3 2 APT 0.5210
   1728 C86 1.9149 11.9644 10.0613 c3 2 APT 0.2280
   1729 C87 1.1835 12.0391 11.4539 c3 2 APT 0.2280
   1730 C88 2.0237 11.7268 12.7224 c3 2 APT 0.4210
   1731 N17 1.1020 11.6139 13.9241 n 2 APT -0.2600
   1732 H135 2.5268 12.9252 10.1483 hc 2 APT 0.0540
   1733 H136 2.6204 11.0801 10.2099 hc 2 APT 0.0540
   1734 H137 0.4002 11.2151 11.5015 hc 2 APT 0.0540
   1735 H138 0.6566 13.0437 11.5691 hc 2 APT 0.0540
   1736 H139 2.8119 12.5303 12.9026 hc 2 APT 0.0540
   1737 H13a 2.5377 10.7176 12.5871 hc 2 APT 0.0540
   1738 H13b 0.5712 12.5755 14.0831 hn 2 APT -0.3200
   1739 H13c 1.6824 11.3561 14.8352 hn 2 APT -0.3200
   1740 O2d 2.3381 13.0087 8.0196 os 2 APT -0.4440
   1741 O2e 0.3263 11.0156 8.3280 os 2 APT -0.4440
   1742 C89 3.2793 11.9951 8.6194 c3 2 APT 0.1300
   1743 C8a 0.4608 10.4633 9.7054 c3 2 APT 0.1300
   1744 H13d 4.2215 11.8848 7.9895 h1 2 APT 0.0400
   1745 H13e 3.5350 12.4113 9.6397 h1 2 APT 0.0400
   1746 H13f 2.8706 10.9501 8.8170 h1 2 APT 0.0400
   1747 H140 -0.2096 9.5606 9.8608 h1 2 APT 0.0400
   1748 H141 0.0273 11.3199 10.3086 h1 2 APT 0.0400
   1749 H142 1.5371 10.1754 9.9620 h1 2 APT 0.0400
   1750 C8b 5.9061 9.5179 8.5152 c3 2 APT 0.5210
   1751 C8c 6.2094 9.6064 10.0995 c3 2 APT 0.2280
   1752 C8d 5.4378 9.6179 11.4751 c3 2 APT 0.2280
   1753 C8e 6.2758 9.2881 12.7367 c3 2 APT 0.4210
   1754 N18 5.3509 9.1562 13.9326 n 2 APT -0.2600
   1755 H143 6.7713 10.5954 10.1907 hc 2 APT 0.0540
   1756 H144 6.9967 8.8009 10.2856 hc 2 APT 0.0540
   1757 H145 4.6808 8.7680 11.5154 hc 2 APT 0.0540
   1758 H146 4.8763 10.6016 11.6012 hc 2 APT 0.0540
   1759 H147 7.0594 10.0931 12.9269 hc 2 APT 0.0540
   1760 H148 6.7940 8.2830 12.5850 hc 2 APT 0.0540
   1761 H149 4.8171 10.1146 14.1013 hn 2 APT -0.3200
   1762 H14a 5.9332 8.8914 14.8403 hn 2 APT -0.3200
   1763 O2f 6.6602 10.6464 7.9835 os 2 APT -0.4440
   1764 O30 4.7422 8.6933 8.3539 os 2 APT -0.4440
   1765 C8f 7.5358 9.5862 8.6074 c3 2 APT 0.1300
   1766 C90 5.1409 8.0373 9.6500 c3 2 APT 0.1300
   1767 H14b 8.4854 9.4301 7.9983 h1 2 APT 0.0400
   1768 H14c 7.7896 10.0205 9.6201 h1 2 APT 0.0400
   1769 H14d 7.0919 8.5615 8.8333 h1 2 APT 0.0400
   1770 H14e 4.7021 6.9991 9.7901 h1 2 APT 0.0400
   1771 H14f 4.5161 8.6923 10.3249 h1 2 APT 0.0400
   1772 H150 6.2535 7.8683 9.8314 h1 2 APT 0.0400
   1773 C91 10.1593 7.0698 8.5124 c3 2 APT 0.5210
   1774 C92 10.4602 7.1504 10.0960 c3 2 APT 0.2280
   1775 C93 9.6942 7.1595 11.4738 c3 2 APT 0.2280
   1776 C94 10.5351 6.8293 12.7328 c3 2 APT 0.4210
   1777 N19 9.6125 6.7025 13.9305 n 2 APT -0.2600
   1778 H151 11.0214 8.1397 10.1878 hc 2 APT 0.0540
   1779 H152 11.2482 6.3455 10.2820 hc 2 APT 0.0540
   1780 H153 8.9380 6.3088 11.5149 hc 2 APT 0.0540
   1781 H154 9.1335 8.1433 11.6019 hc 2 APT 0.0540
   1782 H155 11.3193 7.6341 12.9211 hc 2 APT 0.0540
   1783 H156 11.0518 5.8232 12.5829 hc 2 APT 0.0540
   1784 H157 9.0789 7.6616 14.0964 hn 2 APT -0.3200
   1785 H158 10.1946 6.4403 14.8391 hn 2 APT -0.3200
   1786 O31 10.9206 8.1968 7.9935 os 2 APT -0.4440
   1787 O32 8.9993 6.2466 8.3534 os 2 APT -0.4440
   1788 C95 11.7882 7.1282 8.6159 c3 2 APT 0.1300
   1789 C96 9.3988 5.5884 9.6494 c3 2 APT 0.1300
   1790 H159 12.7369 6.9704 8.0062 h1 2 APT 0.0400
   1791 H15a 12.0468 7.5524 9.6322 h1 2 APT 0.0400
   1792 H15b 11.3383 6.1038 8.8308 h1 2 APT 0.0400
   1793 H15c 8.9546 4.5521 9.7883 h1 2 APT 0.0400
   1794 H15d 8.7698 6.2407 10.3237 h1 2 APT 0.0400
   1795 H15e 10.5093 5.4122 9.8353 h1 2 APT 0.0400
   1796 C97 14.4212 4.6089 8.5117 c3 2 APT 0.5210
   1797 C98 14.7192 4.6918 10.0964 c3 2 APT 0.2280
   1798 C99 13.9529 4.7075 11.4749 c3 2 APT 0.2280
   1799 C9a 14.7900 4.3714 12.7359 c3 2 APT 0.4210
   1800 N1a 13.8615 4.2439 13.9291 n 2 APT -0.2600
   1801 H15f 15.2829 5.6798 10.1865 hc 2 APT 0.0540
   1802 H160 15.5053 3.8855 10.2839 hc 2 APT 0.0540
   1803 H161 13.1921 3.8612 11.5155 hc 2 APT 0.0540
   1804 H162 13.3966 5.6940 11.6023 hc 2 APT 0.0540
   1805 H163 15.5759 5.1737 12.9286 hc 2 APT 0.0540
   1806 H164 15.3046 3.3642 12.5859 hc 2 APT 0.0540
   1807 H165 13.3272 5.2031 14.0917 hn 2 APT -0.3200
   1808 H166 14.4405 3.9827 14.8398 hn 2 APT -0.3200
   1809 O33 15.1835 5.7343 7.9875 os 2 APT -0.4440
   1810 O34 13.2647 3.7788 8.3525 os 2 APT -0.4440
   1811 C9b 16.0491 4.6649 8.6102 c3 2 APT 0.1300
   1812 C9c 13.6536 3.1268 9.6543 c3 2 APT 0.1300
   1813 H167 17.0009 4.5067 8.0051 h1 2 APT 0.0400
   1814 H168 16.3028 5.0945 9.6248 h1 2 APT 0.0400
   1815 H169 15.5985 3.6423 8.8326 h1 2 APT 0.0400
   1816 H16a 13.2040 2.0928 9.7934 h1 2 APT 0.0400
   1817 H16b 13.0268 3.7857 10.3243 h1 2 APT 0.0400
   1818 H16c 14.7631 2.9498 9.8454 h1 2 APT 0.0400
   1819 C9d 18.6696 2.1576 8.5127 c3 2 APT 0.5210
   1820 C9e 18.9727 2.2388 10.0965 c3 2 APT 0.2280
   1821 C9f 18.2049 2.2510 11.4733 c3 2 APT 0.2280
   1822 Ca0 19.0444 1.9169 12.7326 c3 2 APT 0.4210
   1823 N1b 18.1178 1.7892 13.9273 n 2 APT -0.2600
   1824 H16d 19.5379 3.2258 10.1886 hc 2 APT 0.0540
   1825 H16e 19.7576 1.4310 10.2832 hc 2 APT 0.0540
   1826 H16f 17.4469 1.4020 11.5142 hc 2 APT 0.0540
   1827 H170 17.6456 3.2357 11.6009 hc 2 APT 0.0540
   1828 H171 19.8322 2.7175 12.9245 hc 2 APT 0.0540
   1829 H172 19.5568 0.9088 12.5814 hc 2 APT 0.0540
   1830 H173 17.5870 2.7495 14.0954 hn 2 APT -0.3200
   1831 H174 18.6971 1.5213 14.8359 hn 2 APT -0.3200
   1832 O35 19.4418 3.2768 7.9910 os 2 APT -0.4440
   1833 O36 17.5112 1.3302 8.3505 os 2 APT -0.4440
   1834 Ca1 20.3063 2.2088 8.6174 c3 2 APT 0.1300
   1835 Ca2 17.9091 0.6748 9.6480 c3 2 APT 0.1300
   1836 H175 21.2573 2.0497 8.0114 h1 2 APT 0.0400
   1837 H176 20.5612 2.6347 9.6337 h1 2 APT 0.0400
   1838 H177 19.8545 1.1860 8.8349 h1 2 APT 0.0400
   1839 H178 17.4653 -0.3615 9.7882 h1 2 APT 0.0400
   1840 H179 17.2824 1.3282 10.3232 h1 2 APT 0.0400
   1841 H17a 19.0204 0.4998 9.8298 h1 2 APT 0.0400
   1842 Ca3 22.9289 -0.2983 8.5145 c3 2 APT 0.5210
   1843 Ca4 23.2282 -0.2158 10.0988 c3 2 APT 0.2280
   1844 Ca5 22.4616 -0.2065 11.4769 c3 2 APT 0.2280
   1845 Ca6 23.3037 -0.5364 12.7357 c3 2 APT 0.4210
   1846 N1c 22.3771 -0.6583 13.9307 n 2 APT -0.2600
   1847 H17b 23.7914 0.7723 10.1910 hc 2 APT 0.0540
   1848 H17c 24.0149 -1.0219 10.2844 hc 2 APT 0.0540
   1849 H17d 21.7043 -1.0560 11.5211 hc 2 APT 0.0540
   1850 H17e 21.9016 0.7776 11.6056 hc 2 APT 0.0540
   1851 H17f 24.0901 0.2661 12.9245 hc 2 APT 0.0540
   1852 H180 23.8174 -1.5444 12.5877 hc 2 APT 0.0540
   1853 H181 21.8473 0.3033 14.0938 hn 2 APT -0.3200
   1854 H182 22.9544 -0.9238 14.8413 hn 2 APT -0.3200
   1855 O37 23.6896 0.8263 7.9864 os 2 APT -0.4440
   1856 O38 21.7652 -1.1196 8.3626 os 2 APT -0.4440
   1857 Ca7 24.5578 -0.2400 8.6108 c3 2 APT 0.1300
   1858 Ca8 22.1632 -1.7859 9.6550 c3 2 APT 0.1300
   1859 H183 25.5078 -0.3994 8.0033 h1 2 APT 0.0400
   1860 H184 24.8128 0.1898 9.6254 h1 2 APT 0.0400
   1861 H185 24.1071 -1.2629 8.8312 h1 2 APT 0.0400
   1862 H186 21.7172 -2.8226 9.7864 h1 2 APT 0.0400
   1863 H187 21.5357 -1.1363 10.3329 h1 2 APT 0.0400
   1864 H188 23.2743 -1.9578 9.8403 h1 2 APT 0.0400
   1865 Ca9 27.1903 -2.7657 8.5159 c3 2 APT 0.5210
   1866 Caa 27.4874 -2.6795 10.1010 c3 2 APT 0.2280
   1867 Cab 26.7198 -2.6660 11.4789 c3 2 APT 0.2280
   1868 Cac 27.5566 -2.9970 12.7407 c3 2 APT 0.4210
   1869 N1d 26.6254 -3.1270 13.9318 n 2 APT -0.2600
   1870 H189 28.0489 -1.6903 10.1921 hc 2 APT 0.0540
   1871 H18a 28.2751 -3.4845 10.2869 hc 2 APT 0.0540
   1872 H18b 25.9628 -3.5157 11.5220 hc 2 APT 0.0540
   1873 H18c 26.1591 -1.6818 11.6047 hc 2 APT 0.0540
   1874 H18d 28.3405 -2.1930 12.9340 hc 2 APT 0.0540
   1875 H18e 28.0730 -4.0032 12.5906 hc 2 APT 0.0540
   1876 H18f 26.0934 -2.1671 14.0976 hn 2 APT -0.3200
   1877 H190 27.2022 -3.3933 14.8425 hn 2 APT -0.3200
   1878 O39 27.9406 -1.6377 7.9810 os 2 APT -0.4440
   1879 O3a 26.0221 -3.5786 8.3611 os 2 APT -0.4440
   1880 Cad 28.8141 -2.6981 8.6071 c3 2 APT 0.1300
   1881 Cae 26.4165 -4.2392 9.6576 c3 2 APT 0.1300
   1882 H191 29.7652 -2.8533 8.0004 h1 2 APT 0.0400
   1883 H192 29.0671 -2.2646 9.6204 h1 2 APT 0.0400
   1884 H193 28.3672 -3.7225 8.8289 h1 2 APT 0.0400
   1885 H194 25.9702 -5.2750 9.7936 h1 2 APT 0.0400
   1886 H195 25.7891 -3.5867 10.3331 h1 2 APT 0.0400
   1887 H196 27.5267 -4.4175 9.8441 h1 2 APT 0.0400
   1888 Caf 31.4374 -5.2089 8.5144 c3 2 APT 0.5210
   1889 Cb0 31.7393 -5.1274 10.0979 c3 2 APT 0.2280
   1890 Cb1 30.9721 -5.1187 11.4751 c3 2 APT 0.2280
   1891 Cb2 31.8126 -5.4545 12.7326 c3 2 APT 0.4210
   1892 N1e 30.8824 -5.5817 13.9241 n 2 APT -0.2600
   1893 H197 32.3022 -4.1391 10.1906 hc 2 APT 0.0540
   1894 H198 32.5261 -5.9335 10.2825 hc 2 APT 0.0540
   1895 H199 30.2128 -5.9664 11.5176 hc 2 APT 0.0540
   1896 H19a 30.4145 -4.1334 11.6053 hc 2 APT 0.0540
   1897 H19b 32.5996 -4.6531 12.9239 hc 2 APT 0.0540
   1898 H19c 32.3253 -6.4625 12.5820 hc 2 APT 0.0540
   1899 H19d 30.3500 -4.6216 14.0873 hn 2 APT -0.3200
   1900 H19e 31.4587 -5.8456 14.8359 hn 2 APT -0.3200
   1901 O3b 32.2040 -4.0913 7.9811 os 2 APT -0.4440
   1902 O3c 30.2834 -6.0426 8.3601 os 2 APT -0.4440
   1903 Cb3 33.0696 -5.1552 8.6116 c3 2 APT 0.1300
   1904 Cb4 30.6746 -6.6995 9.6588 c3 2 APT 0.1300
   1905 H19f 34.0214 -5.3157 8.0074 h1 2 APT 0.0400
   1906 H1a0 33.3231 -4.7241 9.6261 h1 2 APT 0.0400
   1907 H1a1 32.6173 -6.1778 8.8301 h1 2 APT 0.0400
   1908 H1a2 30.2263 -7.7348 9.7931 h1 2 APT 0.0400
   1909 H1a3 30.0447 -6.0441 10.3290 h1 2 APT 0.0400
   1910 H1a4 31.7845 -6.8718 9.8509 h1 2 APT 0.0400
   1911 Cb5 35.6930 -7.6683 8.5092 c3 2 APT 0.5210
   1912 Cb6 35.9942 -7.5885 10.0930 c3 2 APT 0.2280
   1913 Cb7 35.2242 -7.5737 11.4703 c3 2 APT 0.2280
   1914 Cb8 36.0589 -7.9096 12.7326 c3 2 APT 0.4210
   1915 N1f 35.1311 -8.0360 13.9268 n 2 APT -0.2600
   1916 H1a5 36.5567 -6.6002 10.1866 hc 2 APT 0.0540
   1917 H1a6 36.7817 -8.3942 10.2767 hc 2 APT 0.0540
   1918 H1a7 34.4621 -8.4187 11.5158 hc 2 APT 0.0540
   1919 H1a8 34.6689 -6.5866 11.5971 hc 2 APT 0.0540
   1920 H1a9 36.8472 -7.1100 12.9258 hc 2 APT 0.0540
   1921 H1aa 36.5705 -8.9183 12.5822 hc 2 APT 0.0540
   1922 H1ab 34.6021 -7.0748 14.0951 hn 2 APT -0.3200
   1923 H1ac 35.7096 -8.3046 14.8358 hn 2 APT -0.3200
   1924 O3d 36.4544 -6.5437 7.9796 os 2 APT -0.4440
   1925 O3e 34.5346 -8.4972 8.3604 os 2 APT -0.4440
   1926 Cb9 37.3352 -7.5963 8.6046 c3 2 APT 0.1300
   1927 Cba 34.9295 -9.1574 9.6564 c3 2 APT 0.1300
   1928 H1ad 38.2896 -7.7424 8.0012 h1 2 APT 0.0400
   1929 H1ae 37.5782 -7.1666 9.6221 h1 2 APT 0.0400
   1930 H1af 36.8923 -8.6238 8.8209 h1 2 APT 0.0400
   1931 H1b0 34.4837 -10.1940 9.7883 h1 2 APT 0.0400
   1932 H1b1 34.2979 -8.5072 10.3298 h1 2 APT 0.0400
   1933 H1b2 36.0392 -9.3316 9.8478 h1 2 APT 0.0400
   1934 Cbb 40.0230 -10.1206 8.5094 c3 2 APT 0.5210
   1935 Cbc 40.3313 -10.0430 10.0868 c3 2 APT 0.2280
   1936 Cbd 39.5171 -10.0273 11.4492 c3 2 APT 0.2280
   1937 Cbe 40.3197 -10.3623 12.7323 c3 2 APT 0.4210
   1938 N20 39.3855 -10.4898 13.9223 n 2 APT -0.2600
   1939 H1b3 40.9266 -9.0761 10.1835 hc 2 APT 0.0540
   1940 H1b4 41.0909 -10.8743 10.2583 hc 2 APT 0.0540
   1941 H1b5 38.7547 -10.8725 11.4933 hc 2 APT 0.0540
   1942 H1b6 38.9560 -9.0419 11.5673 hc 2 APT 0.0540
   1943 H1b7 41.1069 -9.5638 12.9334 hc 2 APT 0.0540
   1944 H1b8 40.8313 -11.3717 12.5894 hc 2 APT 0.0540
   1945 H1b9 38.8537 -9.5300 14.0895 hn 2 APT -0.3200
   1946 H1ba 39.9623 -10.7560 14.8332 hn 2 APT -0.3200
   1947 O3f 40.8362 -8.9661 8.0875 os 2 APT -0.4440
   1948 O40 38.8197 -10.9150 8.3650 os 2 APT -0.4440
   1949 Cbf 42.0223 -9.7119 8.6521 c3 2 APT 0.1300
   1950 Cc0 39.1886 -11.6041 9.6527 c3 2 APT 0.1300
   1951 H1bb 42.7873 -9.8739 7.8262 h1 2 APT 0.0400
   1952 H1bc 42.4790 -9.1367 9.5233 h1 2 APT 0.0400
   1953 H1bd 41.6958 -10.7477 9.0060 h1 2 APT 0.0400
   1954 H1be 38.7341 -12.6377 9.7787 h1 2 APT 0.0400
   1955 H1bf 38.5586 -10.9476 10.3206 h1 2 APT 0.0400
   1956 H1c0 40.2936 -11.7868 9.8577 h1 2 APT 0.0400
   1957 Cc1 1.4963 16.8121 8.5003 c3 2 APT 0.5210
   1958 Cc2 1.9125 16.8823 10.0582 c3 2 APT 0.2280
   1959 Cc3 1.1823 16.9507 11.4527 c3 2 APT 0.2280
   1960 Cc4 2.0207 16.6430 12.7242 c3 2 APT 0.4210
   1961 N21 1.1014 16.5275 13.9277 n 2 APT -0.2600
   1962 H1c1 2.5215 17.8449 10.1442 hc 2 APT 0.0540
   1963 H1c2 2.6219 16.0011 10.2054 hc 2 APT 0.0540
   1964 H1c3 0.4031 16.1227 11.4986 hc 2 APT 0.0540
   1965 H1c4 0.6492 17.9520 11.5669 hc 2 APT 0.0540
   1966 H1c5 2.8091 17.4465 12.9036 hc 2 APT 0.0540
   1967 H1c6 2.5354 15.6341 12.5900 hc 2 APT 0.0540
   1968 H1c7 0.5743 17.4900 14.0939 hn 2 APT -0.3200
   1969 H1c8 1.6842 16.2629 14.8353 hn 2 APT -0.3200
   1970 O41 2.3350 17.9211 8.0096 os 2 APT -0.4440
   1971 O42 0.3206 15.9357 8.3231 os 2 APT -0.4440
   1972 Cc5 3.2827 16.9165 8.6135 c3 2 APT 0.1300
   1973 Cc6 0.4574 15.3832 9.7008 c3 2 APT 0.1300
   1974 H1c9 4.2273 16.8097 7.9864 h1 2 APT 0.0400
   1975 H1ca 3.5327 17.3389 9.6326 h1 2 APT 0.0400
   1976 H1cb 2.8795 15.8704 8.8164 h1 2 APT 0.0400
   1977 H1cc -0.2112 14.4796 9.8581 h1 2 APT 0.0400
   1978 H1cd 0.0241 16.2391 10.3055 h1 2 APT 0.0400
   1979 H1ce 1.5338 15.0959 9.9580 h1 2 APT 0.0400
   1980 Cc7 5.8932 14.4381 8.5129 c3 2 APT 0.5210
   1981 Cc8 6.2075 14.5204 10.0951 c3 2 APT 0.2280
   1982 Cc9 5.4428 14.5303 11.4743 c3 2 APT 0.2280
   1983 Cca 6.2799 14.1956 12.7354 c3 2 APT 0.4210
   1984 N22 5.3514 14.0696 13.9286 n 2 APT -0.2600
   1985 H1cf 6.7734 15.5073 10.1847 hc 2 APT 0.0540
   1986 H1d0 6.9924 13.7121 10.2796 hc 2 APT 0.0540
   1987 H1d1 4.6839 13.6824 11.5169 hc 2 APT 0.0540
   1988 H1d2 4.8846 15.5155 11.6030 hc 2 APT 0.0540
   1989 H1d3 7.0664 14.9972 12.9280 hc 2 APT 0.0540
   1990 H1d4 6.7933 13.1879 12.5852 hc 2 APT 0.0540
   1991 H1d5 4.8237 15.0321 14.0932 hn 2 APT -0.3200
   1992 H1d6 5.9306 13.8050 14.8384 hn 2 APT -0.3200
   1993 O43 6.6743 15.5540 7.9932 os 2 APT -0.4440
   1994 O44 4.7364 13.6007 8.3587 os 2 APT -0.4440
   1995 Ccb 7.5425 14.4882 8.6186 c3 2 APT 0.1300
   1996 Ccc 5.1361 12.9481 9.6557 c3 2 APT 0.1300
   1997 H1d7 8.4925 14.3285 8.0112 h1 2 APT 0.0400
   1998 H1d8 7.7995 14.9123 9.6355 h1 2 APT 0.0400
   1999 H1d9 7.0879 13.4657 8.8321 h1 2 APT 0.0400
   2000 H1da 4.6988 11.9096 9.7980 h1 2 APT 0.0400
   2001 H1db 4.5118 13.6049 10.3295 h1 2 APT 0.0400
   2002 H1dc 6.2486 12.7802 9.8373 h1 2 APT 0.0400
   2003 Ccd 10.1605 11.9810 8.5131 c3 2 APT 0.5210
   2004 Cce 10.4601 12.0636 10.0975 c3 2 APT 0.2280
   2005 Ccf 9.6939 12.0767 11.4760 c3 2 APT 0.2280
   2006 Cd0 10.5322 11.7384 12.7351 c3 2 APT 0.4210
   2007 N23 9.6027 11.6171 13.9279 n 2 APT -0.2600
   2008 H1dd 11.0233 13.0518 10.1887 hc 2 APT 0.0540
   2009 H1de 11.2466 11.2574 10.2838 hc 2 APT 0.0540
   2010 H1df 8.9323 11.2311 11.5174 hc 2 APT 0.0540
   2011 H1e0 9.1382 13.0632 11.6055 hc 2 APT 0.0540
   2012 H1e1 11.3226 12.5364 12.9269 hc 2 APT 0.0540
   2013 H1e2 11.0413 10.7284 12.5852 hc 2 APT 0.0540
   2014 H1e3 9.0785 12.5816 14.0920 hn 2 APT -0.3200
   2015 H1e4 10.1800 11.3497 14.8379 hn 2 APT -0.3200
   2016 O45 10.9242 13.1043 7.9878 os 2 APT -0.4440
   2017 O46 8.9983 11.1602 8.3555 os 2 APT -0.4440
   2018 Cd1 11.7911 12.0390 8.6161 c3 2 APT 0.1300
   2019 Cd2 9.3947 10.5009 9.6521 c3 2 APT 0.1300
   2020 H1e5 12.7411 11.8785 8.0089 h1 2 APT 0.0400
   2021 H1e6 12.0472 12.4670 9.6313 h1 2 APT 0.0400
   2022 H1e7 11.3391 11.0159 8.8328 h1 2 APT 0.0400
   2023 H1e8 8.9463 9.4660 9.7878 h1 2 APT 0.0400
   2024 H1e9 8.7680 11.1546 10.3270 h1 2 APT 0.0400
   2025 H1ea 10.5047 10.3234 9.8394 h1 2 APT 0.0400
   2026 Cd3 14.4176 9.5213 8.5143 c3 2 APT 0.5210
   2027 Cd4 14.7200 9.6054 10.0983 c3 2 APT 0.2280
   2028 Cd5 13.9533 9.6161 11.4765 c3 2 APT 0.2280
   2029 Cd6 14.7905 9.2819 12.7368 c3 2 APT 0.4210
   2030 N24 13.8573 9.1560 13.9262 n 2 APT -0.2600
   2031 H1eb 15.2826 10.5940 10.1896 hc 2 APT 0.0540
   2032 H1ec 15.5070 8.7994 10.2831 hc 2 APT 0.0540
   2033 H1ed 13.1950 8.7675 11.5175 hc 2 APT 0.0540
   2034 H1ee 13.3937 10.6005 11.6053 hc 2 APT 0.0540
   2035 H1ef 15.5764 10.0840 12.9299 hc 2 APT 0.0540
   2036 H1f0 15.3039 8.2740 12.5874 hc 2 APT 0.0540
   2037 H1f1 13.3261 10.1171 14.0875 hn 2 APT -0.3200
   2038 H1f2 14.4339 8.8942 14.8383 hn 2 APT -0.3200
   2039 O47 15.1723 10.6504 7.9876 os 2 APT -0.4440
   2040 O48 13.2566 8.6975 8.3561 os 2 APT -0.4440
   2041 Cd7 16.0454 9.5869 8.6102 c3 2 APT 0.1300
   2042 Cd8 13.6511 8.0430 9.6551 c3 2 APT 0.1300
   2043 H1f3 16.9941 9.4292 8.0003 h1 2 APT 0.0400
   2044 H1f4 16.3026 10.0155 9.6248 h1 2 APT 0.0400
   2045 H1f5 15.5983 8.5624 8.8300 h1 2 APT 0.0400
   2046 H1f6 13.2036 7.0081 9.7943 h1 2 APT 0.0400
   2047 H1f7 13.0243 8.6997 10.3272 h1 2 APT 0.0400
   2048 H1f8 14.7619 7.8662 9.8386 h1 2 APT 0.0400
   2049 Cd9 18.6733 7.0635 8.5125 c3 2 APT 0.5210
   2050 Cda 18.9709 7.1496 10.0969 c3 2 APT 0.2280
   2051 Cdb 18.2040 7.1658 11.4756 c3 2 APT 0.2280
   2052 Cdc 19.0420 6.8330 12.7367 c3 2 APT 0.4210
   2053 N25 18.1173 6.7094 13.9334 n 2 APT -0.2600
   2054 H1f9 19.5327 8.1388 10.1853 hc 2 APT 0.0540
   2055 H1fa 19.7587 6.3451 10.2851 hc 2 APT 0.0540
   2056 H1fb 17.4442 6.3185 11.5193 hc 2 APT 0.0540
   2057 H1fc 17.6458 8.1514 11.6015 hc 2 APT 0.0540
   2058 H1fd 19.8307 7.6333 12.9260 hc 2 APT 0.0540
   2059 H1fe 19.5537 5.8244 12.5870 hc 2 APT 0.0540
   2060 H1ff 17.5884 7.6711 14.0992 hn 2 APT -0.3200
   2061 H200 18.6966 6.4427 14.8424 hn 2 APT -0.3200
   2062 O49 19.4335 8.1903 7.9887 os 2 APT -0.4440
   2063 O4a 17.5117 6.2407 8.3587 os 2 APT -0.4440
   2064 Cdd 20.3045 7.1263 8.6121 c3 2 APT 0.1300
   2065 Cde 17.9045 5.5870 9.6583 c3 2 APT 0.1300
   2066 H201 21.2549 6.9706 8.0043 h1 2 APT 0.0400
   2067 H202 20.5592 7.5522 9.6287 h1 2 APT 0.0400
   2068 H203 19.8540 6.1025 8.8279 h1 2 APT 0.0400
   2069 H204 17.4568 4.5522 9.7978 h1 2 APT 0.0400
   2070 H205 17.2766 6.2439 10.3291 h1 2 APT 0.0400
   2071 H206 19.0149 5.4098 9.8439 h1 2 APT 0.0400
   2072 Cdf 22.9240 4.6157 8.5148 c3 2 APT 0.5210
   2073 Ce0 23.2267 4.6996 10.0986 c3 2 APT 0.2280
   2074 Ce1 22.4597 4.7101 11.4760 c3 2 APT 0.2280
   2075 Ce2 23.3000 4.3725 12.7338 c3 2 APT 0.4210
   2076 N26 22.3732 4.2495 13.9287 n 2 APT -0.2600
   2077 H207 23.7914 5.6869 10.1901 hc 2 APT 0.0540
   2078 H208 24.0123 3.8927 10.2856 hc 2 APT 0.0540
   2079 H209 21.7007 3.8621 11.5179 hc 2 APT 0.0540
   2080 H20a 21.9019 5.6953 11.6061 hc 2 APT 0.0540
   2081 H20b 24.0882 5.1726 12.9253 hc 2 APT 0.0540
   2082 H20c 23.8117 3.3640 12.5822 hc 2 APT 0.0540
   2083 H20d 21.8457 5.2122 14.0925 hn 2 APT -0.3200
   2084 H20e 22.9515 3.9847 14.8389 hn 2 APT -0.3200
   2085 O4b 23.6889 5.7366 7.9856 os 2 APT -0.4440
   2086 O4c 21.7712 3.7804 8.3569 os 2 APT -0.4440
   2087 Ce3 24.5533 4.6697 8.6156 c3 2 APT 0.1300
   2088 Ce4 22.1637 3.1296 9.6583 c3 2 APT 0.1300
   2089 H20f 25.5026 4.5044 8.0087 h1 2 APT 0.0400
   2090 H210 24.8115 5.1024 9.6282 h1 2 APT 0.0400
   2091 H211 24.1011 3.6480 8.8390 h1 2 APT 0.0400
   2092 H212 21.7193 2.0933 9.7976 h1 2 APT 0.0400
   2093 H213 21.5342 3.7861 10.3281 h1 2 APT 0.0400
   2094 H214 23.2742 2.9571 9.8458 h1 2 APT 0.0400
   2095 Ce5 27.1802 2.1584 8.5160 c3 2 APT 0.5210
   2096 Ce6 27.4831 2.2383 10.0994 c3 2 APT 0.2280
   2097 Ce7 26.7132 2.2532 11.4755 c3 2 APT 0.2280
   2098 Ce8 27.5511 1.9164 12.7351 c3 2 APT 0.4210
   2099 N27 26.6245 1.7955 13.9300 n 2 APT -0.2600
   2100 H215 28.0504 3.2241 10.1915 hc 2 APT 0.0540
   2101 H216 28.2666 1.4293 10.2861 hc 2 APT 0.0540
   2102 H217 25.9522 1.4069 11.5161 hc 2 APT 0.0540
   2103 H218 26.1571 3.2399 11.6031 hc 2 APT 0.0540
   2104 H219 28.3401 2.7160 12.9256 hc 2 APT 0.0540
   2105 H21a 28.0616 0.9070 12.5855 hc 2 APT 0.0540
   2106 H21b 26.0965 2.7580 14.0935 hn 2 APT -0.3200
   2107 H21c 27.2031 1.5293 14.8396 hn 2 APT -0.3200
   2108 O4d 27.9468 3.2795 7.9922 os 2 APT -0.4440
   2109 O4e 26.0249 1.3285 8.3552 os 2 APT -0.4440
   2110 Ce9 28.8129 2.2094 8.6137 c3 2 APT 0.1300
   2111 Cea 26.4195 0.6714 9.6529 c3 2 APT 0.1300
   2112 H21d 29.7633 2.0538 8.0059 h1 2 APT 0.0400
   2113 H21e 29.0689 2.6358 9.6293 h1 2 APT 0.0400
   2114 H21f 28.3637 1.1858 8.8344 h1 2 APT 0.0400
   2115 H220 25.9698 -0.3626 9.7924 h1 2 APT 0.0400
   2116 H221 25.7936 1.3284 10.3250 h1 2 APT 0.0400
   2117 H222 27.5303 0.4962 9.8369 h1 2 APT 0.0400
   2118 Ceb 31.4456 -0.3055 8.5136 c3 2 APT 0.5210
   2119 Cec 31.7425 -0.2181 10.0981 c3 2 APT 0.2280
   2120 Ced 30.9732 -0.2061 11.4744 c3 2 APT 0.2280
   2121 Cee 31.8136 -0.5401 12.7327 c3 2 APT 0.4210
   2122 N28 30.8873 -0.6672 13.9271 n 2 APT -0.2600
   2123 H223 32.3071 0.7694 10.1892 hc 2 APT 0.0540
   2124 H224 32.5277 -1.0252 10.2858 hc 2 APT 0.0540
   2125 H225 30.2159 -1.0556 11.5160 hc 2 APT 0.0540
   2126 H226 30.4134 0.7782 11.6032 hc 2 APT 0.0540
   2127 H227 32.6001 0.2617 12.9243 hc 2 APT 0.0540
   2128 H228 32.3267 -1.5478 12.5814 hc 2 APT 0.0540
   2129 H229 30.3554 0.2927 14.0930 hn 2 APT -0.3200
   2130 H22a 31.4678 -0.9317 14.8359 hn 2 APT -0.3200
   2131 O4f 32.1986 0.8212 7.9809 os 2 APT -0.4440
   2132 O50 30.2790 -1.1203 8.3550 os 2 APT -0.4440
   2133 Cef 33.0667 -0.2451 8.6065 c3 2 APT 0.1300
   2134 Cf0 30.6731 -1.7817 9.6507 c3 2 APT 0.1300
   2135 H22b 34.0170 -0.4038 7.9994 h1 2 APT 0.0400
   2136 H22c 33.3237 0.1851 9.6200 h1 2 APT 0.0400
   2137 H22d 32.6162 -1.2677 8.8291 h1 2 APT 0.0400
   2138 H22e 30.2244 -2.8166 9.7861 h1 2 APT 0.0400
   2139 H22f 30.0472 -1.1276 10.3258 h1 2 APT 0.0400
   2140 H230 31.7836 -1.9583 9.8363 h1 2 APT 0.0400
   2141 Cf1 35.6934 -2.7519 8.5145 c3 2 APT 0.5210
   2142 Cf2 35.9948 -2.6734 10.0986 c3 2 APT 0.2280
   2143 Cf3 35.2246 -2.6625 11.4750 c3 2 APT 0.2280
   2144 Cf4 36.0642 -2.9959 12.7339 c3 2 APT 0.4210
   2145 N29 35.1359 -3.1250 13.9271 n 2 APT -0.2600
   2146 H231 36.5564 -1.6847 10.1928 hc 2 APT 0.0540
   2147 H232 36.7827 -3.4789 10.2813 hc 2 APT 0.0540
   2148 H233 34.4660 -3.5110 11.5156 hc 2 APT 0.0540
   2149 H234 34.6658 -1.6775 11.6041 hc 2 APT 0.0540
   2150 H235 36.8502 -2.1934 12.9250 hc 2 APT 0.0540
   2151 H236 36.5783 -4.0030 12.5818 hc 2 APT 0.0540
   2152 H237 34.6036 -2.1655 14.0940 hn 2 APT -0.3200
   2153 H238 35.7132 -3.3921 14.8372 hn 2 APT -0.3200
   2154 O51 36.4527 -1.6280 7.9807 os 2 APT -0.4440
   2155 O52 34.5391 -3.5847 8.3529 os 2 APT -0.4440
   2156 Cf5 37.3337 -2.6819 8.6024 c3 2 APT 0.1300
   2157 Cf6 34.9283 -4.2374 9.6542 c3 2 APT 0.1300
   2158 H239 38.2891 -2.8275 8.0006 h1 2 APT 0.0400
   2159 H23a 37.5760 -2.2515 9.6196 h1 2 APT 0.0400
   2160 H23b 36.8896 -3.7087 8.8199 h1 2 APT 0.0400
   2161 H23c 34.4805 -5.2724 9.7912 h1 2 APT 0.0400
   2162 H23d 34.2983 -3.5813 10.3242 h1 2 APT 0.0400
   2163 H23e 36.0377 -4.4140 9.8457 h1 2 APT 0.0400
   2164 Cf7 40.0272 -5.2131 8.5075 c3 2 APT 0.5210
   2165 Cf8 40.3283 -5.1317 10.0863 c3 2 APT 0.2280
   2166 Cf9 39.5161 -5.1089 11.4510 c3 2 APT 0.2280
   2167 Cfa 40.3199 -5.4480 12.7332 c3 2 APT 0.4210
   2168 N2a 39.3895 -5.5705 13.9266 n 2 APT -0.2600
   2169 H23f 40.9257 -4.1658 10.1794 hc 2 APT 0.0540
   2170 H240 41.0875 -5.9627 10.2607 hc 2 APT 0.0540
   2171 H241 38.7491 -5.9496 11.4989 hc 2 APT 0.0540
   2172 H242 38.9594 -4.1209 11.5690 hc 2 APT 0.0540
   2173 H243 41.1100 -4.6522 12.9332 hc 2 APT 0.0540
   2174 H244 40.8281 -6.4591 12.5894 hc 2 APT 0.0540
   2175 H245 38.8645 -4.6072 14.0950 hn 2 APT -0.3200
   2176 H246 39.9672 -5.8412 14.8357 hn 2 APT -0.3200
   2177 O53 40.8343 -4.0569 8.0778 os 2 APT -0.4440
   2178 O54 38.8218 -6.0039 8.3698 os 2 APT -0.4440
   2179 Cfb 42.0225 -4.7989 8.6434 c3 2 APT 0.1300
   2180 Cfc 39.1875 -6.6905 9.6602 c3 2 APT 0.1300
   2181 H247 42.7851 -4.9680 7.8166 h1 2 APT 0.0400
   2182 H248 42.4813 -4.2177 9.5094 h1 2 APT 0.0400
   2183 H249 41.6967 -5.8316 9.0066 h1 2 APT 0.0400
   2184 H24a 38.7310 -7.7236 9.7825 h1 2 APT 0.0400
   2185 H24b 38.5550 -6.0354 10.3273 h1 2 APT 0.0400
   2186 H24c 40.2906 -6.8772 9.8719 h1 2 APT 0.0400
   2187 Cfd 1.4951 21.7285 8.5028 c3 2 APT 0.5210
   2188 Cfe 1.9133 21.7939 10.0600 c3 2 APT 0.2280
   2189 Cff 1.1847 21.8615 11.4542 c3 2 APT 0.2280
   2190 C100 2.0265 21.5576 12.7236 c3 2 APT 0.4210
   2191 N2b 1.1023 21.4507 13.9233 n 2 APT -0.2600
   2192 H24d 2.5217 22.7569 10.1468 hc 2 APT 0.0540
   2193 H24e 2.6231 20.9127 10.2056 hc 2 APT 0.0540
   2194 H24f 0.4059 21.0330 11.5001 hc 2 APT 0.0540
   2195 H250 0.6522 22.8631 11.5681 hc 2 APT 0.0540
   2196 H251 2.8155 22.3608 12.9017 hc 2 APT 0.0540
   2197 H252 2.5391 20.5470 12.5934 hc 2 APT 0.0540
   2198 H253 0.5746 22.4141 14.0820 hn 2 APT -0.3200
   2199 H254 1.6791 21.1889 14.8354 hn 2 APT -0.3200
   2200 O55 2.3299 22.8429 8.0178 os 2 APT -0.4440
   2201 O56 0.3224 20.8493 8.3216 os 2 APT -0.4440
   2202 C101 3.2763 21.8309 8.6123 c3 2 APT 0.1300
   2203 C102 0.4586 20.2973 9.6994 c3 2 APT 0.1300
   2204 H255 4.2157 21.7184 7.9786 h1 2 APT 0.0400
   2205 H256 3.5310 22.2501 9.6311 h1 2 APT 0.0400
   2206 H257 2.8699 20.7860 8.8148 h1 2 APT 0.0400
   2207 H258 -0.2114 19.3946 9.8554 h1 2 APT 0.0400
   2208 H259 0.0266 21.1531 10.3052 h1 2 APT 0.0400
   2209 H25a 1.5349 20.0079 9.9550 h1 2 APT 0.0400
   2210 C103 5.9080 19.3450 8.5138 c3 2 APT 0.5210
   2211 C104 6.2122 19.4342 10.0975 c3 2 APT 0.2280
   2212 C105 5.4454 19.4477 11.4755 c3 2 APT 0.2280
   2213 C106 6.2830 19.1125 12.7355 c3 2 APT 0.4210
   2214 N2c 5.3525 18.9909 13.9275 n 2 APT -0.2600
   2215 H25b 6.7761 20.4224 10.1860 hc 2 APT 0.0540
   2216 H25c 6.9979 18.6275 10.2851 hc 2 APT 0.0540
   2217 H25d 4.6860 18.6002 11.5206 hc 2 APT 0.0540
   2218 H25e 4.8875 20.4332 11.6033 hc 2 APT 0.0540
   2219 H25f 7.0727 19.9115 12.9260 hc 2 APT 0.0540
   2220 H260 6.7924 18.1026 12.5863 hc 2 APT 0.0540
   2221 H261 4.8283 19.9552 14.0928 hn 2 APT -0.3200
   2222 H262 5.9281 18.7204 14.8378 hn 2 APT -0.3200
   2223 O57 6.6734 20.4679 7.9876 os 2 APT -0.4440
   2224 O58 4.7371 18.5283 8.3646 os 2 APT -0.4440
   2225 C107 7.5423 19.4023 8.6116 c3 2 APT 0.1300
   2226 C108 5.1382 17.8660 9.6572 c3 2 APT 0.1300
   2227 H263 8.4919 19.2434 8.0033 h1 2 APT 0.0400
   2228 H264 7.7975 19.8329 9.6255 h1 2 APT 0.0400
   2229 H265 7.0909 18.3800 8.8336 h1 2 APT 0.0400
   2230 H266 4.6969 16.8288 9.7963 h1 2 APT 0.0400
   2231 H267 4.5149 18.5199 10.3342 h1 2 APT 0.0400
   2232 H268 6.2506 17.6947 9.8382 h1 2 APT 0.0400
   2233 C109 10.1591 16.8992 8.5140 c3 2 APT 0.5210
   2234 C10a 10.4632 16.9787 10.0972 c3 2 APT 0.2280
   2235 C10b 9.6949 16.9930 11.4739 c3 2 APT 0.2280
   2236 C10c 10.5348 16.6552 12.7318 c3 2 APT 0.4210
   2237 N2d 9.6092 16.5279 13.9270 n 2 APT -0.2600
   2238 H269 11.0263 17.9667 10.1898 hc 2 APT 0.0540
   2239 H26a 11.2501 16.1727 10.2832 hc 2 APT 0.0540
   2240 H26b 8.9337 16.1470 11.5173 hc 2 APT 0.0540
   2241 H26c 9.1397 17.9799 11.6026 hc 2 APT 0.0540
   2242 H26d 11.3244 17.4540 12.9234 hc 2 APT 0.0540
   2243 H26e 11.0447 15.6461 12.5791 hc 2 APT 0.0540
   2244 H26f 9.0824 17.4901 14.0959 hn 2 APT -0.3200
   2245 H270 10.1895 16.2580 14.8344 hn 2 APT -0.3200
   2246 O59 10.9232 18.0225 7.9890 os 2 APT -0.4440
   2247 O5a 9.0126 16.0559 8.3570 os 2 APT -0.4440
   2248 C10d 11.7908 16.9572 8.6159 c3 2 APT 0.1300
   2249 C10e 9.4037 15.4079 9.6599 c3 2 APT 0.1300
   2250 H271 12.7404 16.7976 8.0081 h1 2 APT 0.0400
   2251 H272 12.0493 17.3839 9.6313 h1 2 APT 0.0400
   2252 H273 11.3410 15.9332 8.8335 h1 2 APT 0.0400
   2253 H274 8.9591 14.3715 9.7960 h1 2 APT 0.0400
   2254 H275 8.7713 16.0630 10.3282 h1 2 APT 0.0400
   2255 H276 10.5132 15.2348 9.8531 h1 2 APT 0.0400
   2256 C10f 14.4162 14.4393 8.5141 c3 2 APT 0.5210
   2257 C110 14.7184 14.5240 10.0975 c3 2 APT 0.2280
   2258 C111 13.9495 14.5362 11.4741 c3 2 APT 0.2280
   2259 C112 14.7919 14.2050 12.7320 c3 2 APT 0.4210
   2260 N2e 13.8622 14.0758 13.9236 n 2 APT -0.2600
   2261 H277 15.2836 15.5111 10.1887 hc 2 APT 0.0540
   2262 H278 15.5041 13.7174 10.2841 hc 2 APT 0.0540
   2263 H279 13.1925 13.6865 11.5180 hc 2 APT 0.0540
   2264 H27a 13.3890 15.5203 11.6013 hc 2 APT 0.0540
   2265 H27b 15.5770 15.0082 12.9241 hc 2 APT 0.0540
   2266 H27c 15.3068 13.1981 12.5812 hc 2 APT 0.0540
   2267 H27d 13.3307 15.0359 14.0901 hn 2 APT -0.3200
   2268 H27e 14.4385 13.8072 14.8339 hn 2 APT -0.3200
   2269 O5b 15.1826 15.5604 7.9873 os 2 APT -0.4440
   2270 O5c 13.2599 13.6076 8.3612 os 2 APT -0.4440
   2271 C113 16.0512 14.4944 8.6100 c3 2 APT 0.1300
   2272 C114 13.6534 12.9522 9.6596 c3 2 APT 0.1300
   2273 H27f 17.0015 14.3378 8.0024 h1 2 APT 0.0400
   2274 H280 16.3050 14.9213 9.6258 h1 2 APT 0.0400
   2275 H281 15.5995 13.4717 8.8287 h1 2 APT 0.0400
   2276 H282 13.2060 11.9170 9.7966 h1 2 APT 0.0400
   2277 H283 13.0240 13.6086 10.3293 h1 2 APT 0.0400
   2278 H284 14.7640 12.7803 9.8483 h1 2 APT 0.0400
   2279 C115 18.6738 11.9794 8.5105 c3 2 APT 0.5210
   2280 C116 18.9705 12.0618 10.0953 c3 2 APT 0.2280
   2281 C117 18.2054 12.0730 11.4741 c3 2 APT 0.2280
   2282 C118 19.0468 11.7387 12.7321 c3 2 APT 0.4210
   2283 N2f 18.1228 11.6199 13.9296 n 2 APT -0.2600
   2284 H285 19.5323 13.0507 10.1863 hc 2 APT 0.0540
   2285 H286 19.7581 11.2570 10.2825 hc 2 APT 0.0540
   2286 H287 17.4466 11.2248 11.5160 hc 2 APT 0.0540
   2287 H288 17.6469 13.0580 11.6030 hc 2 APT 0.0540
   2288 H289 19.8362 12.5386 12.9197 hc 2 APT 0.0540
   2289 H28a 19.5574 10.7292 12.5831 hc 2 APT 0.0540
   2290 H28b 17.5950 12.5824 14.0938 hn 2 APT -0.3200
   2291 H28c 18.7028 11.3548 14.8387 hn 2 APT -0.3200
   2292 O5d 19.4393 13.0998 7.9818 os 2 APT -0.4440
   2293 O5e 17.5145 11.1547 8.3512 os 2 APT -0.4440
   2294 C119 20.3039 12.0342 8.6122 c3 2 APT 0.1300
   2295 C11a 17.9082 10.4983 9.6498 c3 2 APT 0.1300
   2296 H28d 21.2566 11.8740 8.0093 h1 2 APT 0.0400
   2297 H28e 20.5567 12.4632 9.6279 h1 2 APT 0.0400
   2298 H28f 19.8510 11.0120 8.8304 h1 2 APT 0.0400
   2299 H290 17.4603 9.4632 9.7865 h1 2 APT 0.0400
   2300 H291 17.2806 11.1517 10.3244 h1 2 APT 0.0400
   2301 H292 19.0185 10.3215 9.8362 h1 2 APT 0.0400
   2302 C11b 22.9315 9.5248 8.5130 c3 2 APT 0.5210
   2303 C11c 23.2293 9.6079 10.0971 c3 2 APT 0.2280
   2304 C11d 22.4616 9.6185 11.4744 c3 2 APT 0.2280
   2305 C11e 23.3004 9.2881 12.7355 c3 2 APT 0.4210
   2306 N30 22.3703 9.1627 13.9277 n 2 APT -0.2600
   2307 H293 23.7913 10.5967 10.1891 hc 2 APT 0.0540
   2308 H294 24.0162 8.8024 10.2839 hc 2 APT 0.0540
   2309 H295 21.7040 8.7694 11.5186 hc 2 APT 0.0540
   2310 H296 21.9017 10.6029 11.6012 hc 2 APT 0.0540
   2311 H297 24.0876 10.0895 12.9264 hc 2 APT 0.0540
   2312 H298 23.8132 8.2798 12.5873 hc 2 APT 0.0540
   2313 H299 21.8441 10.1255 14.0954 hn 2 APT -0.3200
   2314 H29a 22.9476 8.8924 14.8369 hn 2 APT -0.3200
   2315 O5f 23.6847 10.6569 7.9919 os 2 APT -0.4440
   2316 O60 21.7700 8.7017 8.3619 os 2 APT -0.4440
   2317 C11f 24.5525 9.5875 8.6131 c3 2 APT 0.1300
   2318 C120 22.1668 8.0358 9.6547 c3 2 APT 0.1300
   2319 H29b 25.4996 9.4274 8.0014 h1 2 APT 0.0400
   2320 H29c 24.8143 10.0131 9.6279 h1 2 APT 0.0400
   2321 H29d 24.1032 8.5638 8.8331 h1 2 APT 0.0400
   2322 H29e 21.7209 6.9991 9.7857 h1 2 APT 0.0400
   2323 H29f 21.5378 8.6851 10.3312 h1 2 APT 0.0400
   2324 H2a0 23.2777 7.8647 9.8426 h1 2 APT 0.0400
   2325 C121 27.1750 7.0709 8.5153 c3 2 APT 0.5210
   2326 C122 27.4843 7.1526 10.0975 c3 2 APT 0.2280
   2327 C123 26.7172 7.1644 11.4749 c3 2 APT 0.2280
   2328 C124 27.5559 6.8340 12.7356 c3 2 APT 0.4210
   2329 N31 26.6276 6.7049 13.9290 n 2 APT -0.2600
   2330 H2a1 28.0474 8.1409 10.1879 hc 2 APT 0.0540
   2331 H2a2 28.2713 6.3462 10.2807 hc 2 APT 0.0540
   2332 H2a3 25.9602 6.3145 11.5155 hc 2 APT 0.0540
   2333 H2a4 26.1565 8.1484 11.6024 hc 2 APT 0.0540
   2334 H2a5 28.3398 7.6383 12.9277 hc 2 APT 0.0540
   2335 H2a6 28.0728 5.8281 12.5851 hc 2 APT 0.0540
   2336 H2a7 26.0929 7.6634 14.0948 hn 2 APT -0.3200
   2337 H2a8 27.2057 6.4404 14.8394 hn 2 APT -0.3200
   2338 O61 27.9415 8.1876 7.9813 os 2 APT -0.4440
   2339 O62 26.0277 6.2298 8.3513 os 2 APT -0.4440
   2340 C125 28.8132 7.1252 8.6071 c3 2 APT 0.1300
   2341 C126 26.4177 5.5840 9.6554 c3 2 APT 0.1300
   2342 H2a9 29.7647 6.9691 8.0010 h1 2 APT 0.0400
   2343 H2aa 29.0667 7.5581 9.6205 h1 2 APT 0.0400
   2344 H2ab 28.3656 6.1013 8.8298 h1 2 APT 0.0400
   2345 H2ac 25.9682 4.5504 9.7984 h1 2 APT 0.0400
   2346 H2ad 25.7912 6.2454 10.3235 h1 2 APT 0.0400
   2347 H2ae 27.5282 5.4101 9.8428 h1 2 APT 0.0400
   2348 C127 31.4336 4.6118 8.5131 c3 2 APT 0.5210
   2349 C128 31.7375 4.6951 10.0967 c3 2 APT 0.2280
   2350 C129 30.9705 4.7064 11.4746 c3 2 APT 0.2280
   2351 C12a 31.8096 4.3695 12.7332 c3 2 APT 0.4210
   2352 N32 30.8780 4.2443 13.9240 n 2 APT -0.2600
   2353 H2af 32.3011 5.6829 10.1888 hc 2 APT 0.0540
   2354 H2b0 32.5242 3.8887 10.2813 hc 2 APT 0.0540
   2355 H2b1 30.2101 3.8596 11.5176 hc 2 APT 0.0540
   2356 H2b2 30.4142 5.6925 11.6050 hc 2 APT 0.0540
   2357 H2b3 32.5975 5.1697 12.9264 hc 2 APT 0.0540
   2358 H2b4 32.3215 3.3611 12.5824 hc 2 APT 0.0540
   2359 H2b5 30.3505 5.2069 14.0883 hn 2 APT -0.3200
   2360 H2b6 31.4539 3.9772 14.8350 hn 2 APT -0.3200
   2361 O63 32.1923 5.7380 7.9870 os 2 APT -0.4440
   2362 O64 30.2691 3.7927 8.3588 os 2 APT -0.4440
   2363 C12b 33.0654 4.6742 8.6092 c3 2 APT 0.1300
   2364 C12c 30.6708 3.1306 9.6523 c3 2 APT 0.1300
   2365 H2b7 34.0152 4.5189 8.0004 h1 2 APT 0.0400
   2366 H2b8 33.3211 5.1037 9.6236 h1 2 APT 0.0400
   2367 H2b9 32.6205 3.6492 8.8320 h1 2 APT 0.0400
   2368 H2ba 30.2268 2.0938 9.7889 h1 2 APT 0.0400
   2369 H2bb 30.0436 3.7810 10.3296 h1 2 APT 0.0400
   2370 H2bc 31.7820 2.9560 9.8348 h1 2 APT 0.0400
   2371 C12d 35.6878 2.1589 8.5117 c3 2 APT 0.5210
   2372 C12e 35.9909 2.2403 10.0951 c3 2 APT 0.2280
   2373 C12f 35.2235 2.2509 11.4732 c3 2 APT 0.2280
   2374 C130 36.0662 1.9186 12.7304 c3 2 APT 0.4210
   2375 N33 35.1371 1.7974 13.9231 n 2 APT -0.2600
   2376 H2bd 36.5524 3.2292 10.1875 hc 2 APT 0.0540
   2377 H2be 36.7791 1.4354 10.2786 hc 2 APT 0.0540
   2378 H2bf 34.4652 1.4023 11.5175 hc 2 APT 0.0540
   2379 H2c0 34.6642 3.2353 11.6029 hc 2 APT 0.0540
   2380 H2c1 36.8535 2.7202 12.9203 hc 2 APT 0.0540
   2381 H2c2 36.5778 0.9098 12.5809 hc 2 APT 0.0540
   2382 H2c3 34.6073 2.7592 14.0851 hn 2 APT -0.3200
   2383 H2c4 35.7142 1.5334 14.8342 hn 2 APT -0.3200
   2384 O65 36.4540 3.2830 7.9877 os 2 APT -0.4440
   2385 O66 34.5293 1.3298 8.3601 os 2 APT -0.4440
   2386 C131 37.3361 2.2302 8.6090 c3 2 APT 0.1300
   2387 C132 34.9274 0.6708 9.6553 c3 2 APT 0.1300
   2388 H2c5 38.2877 2.0816 8.0018 h1 2 APT 0.0400
   2389 H2c6 37.5799 2.6591 9.6269 h1 2 APT 0.0400
   2390 H2c7 36.8904 1.2036 8.8233 h1 2 APT 0.0400
   2391 H2c8 34.4805 -0.3651 9.7890 h1 2 APT 0.0400
   2392 H2c9 34.2983 1.3234 10.3288 h1 2 APT 0.0400
   2393 H2ca 36.0381 0.4979 9.8426 h1 2 APT 0.0400
   2394 C133 40.0282 -0.2954 8.5054 c3 2 APT 0.5210
   2395 C134 40.3347 -0.2173 10.0827 c3 2 APT 0.2280
   2396 C135 39.5239 -0.2004 11.4471 c3 2 APT 0.2280
   2397 C136 40.3280 -0.5412 12.7281 c3 2 APT 0.4210
   2398 N34 39.3946 -0.6662 13.9191 n 2 APT -0.2600
   2399 H2cb 40.9320 0.7483 10.1787 hc 2 APT 0.0540
   2400 H2cc 41.0923 -1.0505 10.2531 hc 2 APT 0.0540
   2401 H2cd 38.7594 -1.0434 11.4932 hc 2 APT 0.0540
   2402 H2ce 38.9656 0.7864 11.5678 hc 2 APT 0.0540
   2403 H2cf 41.1184 0.2538 12.9300 hc 2 APT 0.0540
   2404 H2d0 40.8356 -1.5522 12.5822 hc 2 APT 0.0540
   2405 H2d1 38.8655 0.2951 14.0859 hn 2 APT -0.3200
   2406 H2d2 39.9710 -0.9337 14.8300 hn 2 APT -0.3200
   2407 O67 40.8413 0.8569 8.0756 os 2 APT -0.4440
   2408 O68 38.8212 -1.0848 8.3675 os 2 APT -0.4440
   2409 C137 42.0272 0.1117 8.6412 c3 2 APT 0.1300
   2410 C138 39.1856 -1.7755 9.6557 c3 2 APT 0.1300
   2411 H2d3 42.7916 -0.0543 7.8154 h1 2 APT 0.0400
   2412 H2d4 42.4840 0.6903 9.5100 h1 2 APT 0.0400
   2413 H2d5 41.6998 -0.9216 9.0010 h1 2 APT 0.0400
   2414 H2d6 38.7291 -2.8088 9.7773 h1 2 APT 0.0400
   2415 H2d7 38.5546 -1.1190 10.3230 h1 2 APT 0.0400
   2416 H2d8 40.2890 -1.9621 9.8659 h1 2 APT 0.0400
   2417 C139 1.5017 26.6395 8.4977 c3 2 APT 0.5210
   2418 C13a 1.9166 26.7072 10.0557 c3 2 APT 0.2280
   2419 C13b 1.1862 26.7744 11.4495 c3 2 APT 0.2280
   2420 C13c 2.0199 26.4665 12.7238 c3 2 APT 0.4210
   2421 N35 1.0945 26.3536 13.9227 n 2 APT -0.2600
   2422 H2d9 2.5252 27.6701 10.1433 hc 2 APT 0.0540
   2423 H2da 2.6253 25.8255 10.2031 hc 2 APT 0.0540
   2424 H2db 0.4060 25.9472 11.4924 hc 2 APT 0.0540
   2425 H2dc 0.6546 27.7764 11.5638 hc 2 APT 0.0540
   2426 H2dd 2.8073 27.2700 12.9070 hc 2 APT 0.0540
   2427 H2de 2.5348 25.4572 12.5933 hc 2 APT 0.0540
   2428 H2df 0.5646 27.3154 14.0838 hn 2 APT -0.3200
   2429 H2e0 1.6719 26.0911 14.8343 hn 2 APT -0.3200
   2430 O69 2.3380 27.7518 8.0106 os 2 APT -0.4440
   2431 O6a 0.3327 25.7559 8.3156 os 2 APT -0.4440
   2432 C13d 3.2827 26.7425 8.6115 c3 2 APT 0.1300
   2433 C13e 0.4614 25.2101 9.6962 c3 2 APT 0.1300
   2434 H2e1 4.2255 26.6345 7.9821 h1 2 APT 0.0400
   2435 H2e2 3.5358 27.1620 9.6310 h1 2 APT 0.0400
   2436 H2e3 2.8776 25.6969 8.8136 h1 2 APT 0.0400
   2437 H2e4 -0.2114 24.3095 9.8523 h1 2 APT 0.0400
   2438 H2e5 0.0283 26.0690 10.2969 h1 2 APT 0.0400
   2439 H2e6 1.5356 24.9198 9.9597 h1 2 APT 0.0400
   2440 C13f 5.8978 24.2658 8.5134 c3 2 APT 0.5210
   2441 C140 6.2102 24.3462 10.0961 c3 2 APT 0.2280
   2442 C141 5.4444 24.3592 11.4750 c3 2 APT 0.2280
   2443 C142 6.2837 24.0296 12.7359 c3 2 APT 0.4210
   2444 N36 5.3556 23.8988 13.9287 n 2 APT -0.2600
   2445 H2e7 6.7768 25.3325 10.1868 hc 2 APT 0.0540
   2446 H2e8 6.9944 23.5368 10.2789 hc 2 APT 0.0540
   2447 H2e9 4.6863 23.5102 11.5159 hc 2 APT 0.0540
   2448 H2ea 4.8842 25.3435 11.6017 hc 2 APT 0.0540
   2449 H2eb 7.0677 24.8338 12.9284 hc 2 APT 0.0540
   2450 H2ec 6.8000 23.0234 12.5861 hc 2 APT 0.0540
   2451 H2ed 4.8228 24.8581 14.0953 hn 2 APT -0.3200
   2452 H2ee 5.9339 23.6332 14.8386 hn 2 APT -0.3200
   2453 O6b 6.6683 25.3831 7.9815 os 2 APT -0.4440
   2454 O6c 4.7476 23.4218 8.3514 os 2 APT -0.4440
   2455 C143 7.5379 24.3191 8.6079 c3 2 APT 0.1300
   2456 C144 5.1331 22.7813 9.6585 c3 2 APT 0.1300
   2457 H2ef 8.4873 24.1578 7.9999 h1 2 APT 0.0400
   2458 H2f0 7.7945 24.7512 9.6208 h1 2 APT 0.0400
   2459 H2f1 7.0884 23.2968 8.8337 h1 2 APT 0.0400
   2460 H2f2 4.6885 21.7467 9.8066 h1 2 APT 0.0400
   2461 H2f3 4.5096 23.4486 10.3237 h1 2 APT 0.0400
   2462 H2f4 6.2439 22.6060 9.8441 h1 2 APT 0.0400
   2463 C145 10.1583 21.8134 8.5149 c3 2 APT 0.5210
   2464 C146 10.4664 21.8915 10.0971 c3 2 APT 0.2280
   2465 C147 9.6973 21.9033 11.4737 c3 2 APT 0.2280
   2466 C148 10.5351 21.5656 12.7329 c3 2 APT 0.4210
   2467 N37 9.6076 21.4477 13.9277 n 2 APT -0.2600
   2468 H2f5 11.0340 22.8771 10.1888 hc 2 APT 0.0540
   2469 H2f6 11.2513 21.0831 10.2804 hc 2 APT 0.0540
   2470 H2f7 8.9353 21.0580 11.5153 hc 2 APT 0.0540
   2471 H2f8 9.1426 22.8903 11.6031 hc 2 APT 0.0540
   2472 H2f9 11.3265 22.3632 12.9223 hc 2 APT 0.0540
   2473 H2fa 11.0426 20.5547 12.5836 hc 2 APT 0.0540
   2474 H2fb 9.0815 22.4113 14.0913 hn 2 APT -0.3200
   2475 H2fc 10.1846 21.1802 14.8379 hn 2 APT -0.3200
   2476 O6d 10.9327 22.9277 7.9876 os 2 APT -0.4440
   2477 O6e 9.0101 20.9721 8.3562 os 2 APT -0.4440
   2478 C149 11.8001 21.8591 8.6091 c3 2 APT 0.1300
   2479 C14a 9.4010 20.3209 9.6580 c3 2 APT 0.1300
   2480 H2fd 12.7517 21.7042 8.0030 h1 2 APT 0.0400
   2481 H2fe 12.0536 22.2852 9.6255 h1 2 APT 0.0400
   2482 H2ff 11.3499 20.8359 8.8297 h1 2 APT 0.0400
   2483 H300 8.9529 19.2861 9.7972 h1 2 APT 0.0400
   2484 H301 8.7711 20.9786 10.3260 h1 2 APT 0.0400
   2485 H302 10.5105 20.1471 9.8499 h1 2 APT 0.0400
   2486 C14b 14.4192 19.3549 8.5126 c3 2 APT 0.5210
   2487 C14c 14.7200 19.4343 10.0968 c3 2 APT 0.2280
   2488 C14d 13.9499 19.4476 11.4731 c3 2 APT 0.2280
   2489 C14e 14.7903 19.1189 12.7336 c3 2 APT 0.4210
   2490 N38 13.8632 18.9891 13.9274 n 2 APT -0.2600
   2491 H303 15.2855 20.4209 10.1894 hc 2 APT 0.0540
   2492 H304 15.5049 18.6267 10.2831 hc 2 APT 0.0540
   2493 H305 13.1921 18.5985 11.5159 hc 2 APT 0.0540
   2494 H306 13.3892 20.4319 11.5983 hc 2 APT 0.0540
   2495 H307 15.5751 19.9226 12.9249 hc 2 APT 0.0540
   2496 H308 15.3066 18.1125 12.5841 hc 2 APT 0.0540
   2497 H309 13.3283 19.9473 14.0943 hn 2 APT -0.3200
   2498 H30a 14.4426 18.7241 14.8369 hn 2 APT -0.3200
   2499 O6f 15.1865 20.4735 7.9817 os 2 APT -0.4440
   2500 O70 13.2625 18.5258 8.3529 os 2 APT -0.4440
   2501 C14f 16.0530 19.4075 8.6091 c3 2 APT 0.1300
   2502 C150 13.6559 17.8687 9.6510 c3 2 APT 0.1300
   2503 H30b 17.0054 19.2484 8.0053 h1 2 APT 0.0400
   2504 H30c 16.3063 19.8374 9.6240 h1 2 APT 0.0400
   2505 H30d 15.6017 18.3851 8.8308 h1 2 APT 0.0400
   2506 H30e 13.2098 16.8325 9.7834 h1 2 APT 0.0400
   2507 H30f 13.0264 18.5203 10.3255 h1 2 APT 0.0400
   2508 H310 14.7654 17.6927 9.8419 h1 2 APT 0.0400
   2509 C151 18.6774 16.8955 8.5158 c3 2 APT 0.5210
   2510 C152 18.9770 16.9770 10.1004 c3 2 APT 0.2280
   2511 C153 18.2077 16.9895 11.4771 c3 2 APT 0.2280
   2512 C154 19.0471 16.6569 12.7367 c3 2 APT 0.4210
   2513 N39 18.1181 16.5367 13.9302 n 2 APT -0.2600
   2514 H311 19.5411 17.9646 10.1926 hc 2 APT 0.0540
   2515 H312 19.7631 16.1703 10.2865 hc 2 APT 0.0540
   2516 H313 17.4477 16.1422 11.5193 hc 2 APT 0.0540
   2517 H314 17.6498 17.9751 11.6037 hc 2 APT 0.0540
   2518 H315 19.8358 17.4574 12.9252 hc 2 APT 0.0540
   2519 H316 19.5581 15.6476 12.5882 hc 2 APT 0.0540
   2520 H317 17.5905 17.4993 14.0949 hn 2 APT -0.3200
   2521 H318 18.6932 16.2671 14.8410 hn 2 APT -0.3200
   2522 O71 19.4416 18.0160 7.9839 os 2 APT -0.4440
   2523 O72 17.5195 16.0675 8.3589 os 2 APT -0.4440
   2524 C155 20.3076 16.9506 8.6119 c3 2 APT 0.1300
   2525 C156 17.9088 15.4125 9.6588 c3 2 APT 0.1300
   2526 H319 21.2599 16.7944 8.0073 h1 2 APT 0.0400
   2527 H31a 20.5609 17.3790 9.6277 h1 2 APT 0.0400
   2528 H31b 19.8544 15.9279 8.8278 h1 2 APT 0.0400
   2529 H31c 17.4603 14.3777 9.7957 h1 2 APT 0.0400
   2530 H31d 17.2797 16.0692 10.3288 h1 2 APT 0.0400
   2531 H31e 19.0183 15.2355 9.8494 h1 2 APT 0.0400
   2532 C157 22.9208 14.4441 8.5098 c3 2 APT 0.5210
   2533 C158 23.2256 14.5196 10.0924 c3 2 APT 0.2280
   2534 C159 22.4601 14.5310 11.4710 c3 2 APT 0.2280
   2535 C15a 23.2999 14.1964 12.7297 c3 2 APT 0.4210
   2536 N3a 22.3739 14.0712 13.9249 n 2 APT -0.2600
   2537 H31f 23.7876 15.5083 10.1844 hc 2 APT 0.0540
   2538 H320 24.0136 13.7143 10.2764 hc 2 APT 0.0540
   2539 H321 21.7006 13.6836 11.5168 hc 2 APT 0.0540
   2540 H322 21.9026 15.5165 11.5998 hc 2 APT 0.0540
   2541 H323 24.0878 14.9970 12.9210 hc 2 APT 0.0540
   2542 H324 23.8113 13.1879 12.5782 hc 2 APT 0.0540
   2543 H325 21.8459 15.0331 14.0919 hn 2 APT -0.3200
   2544 H326 22.9532 13.8045 14.8339 hn 2 APT -0.3200
   2545 O73 23.6976 15.5607 7.9878 os 2 APT -0.4440
   2546 O74 21.7682 13.6067 8.3618 os 2 APT -0.4440
   2547 C15b 24.5633 14.4944 8.6147 c3 2 APT 0.1300
   2548 C15c 22.1628 12.9471 9.6580 c3 2 APT 0.1300
   2549 H327 25.5153 14.3374 8.0098 h1 2 APT 0.0400
   2550 H328 24.8165 14.9188 9.6327 h1 2 APT 0.0400
   2551 H329 24.1095 13.4710 8.8251 h1 2 APT 0.0400
   2552 H32a 21.7162 11.9110 9.7921 h1 2 APT 0.0400
   2553 H32b 21.5325 13.5997 10.3302 h1 2 APT 0.0400
   2554 H32c 23.2734 12.7754 9.8462 h1 2 APT 0.0400
   2555 C15d 27.1811 11.9819 8.5128 c3 2 APT 0.5210
   2556 C15e 27.4821 12.0635 10.0963 c3 2 APT 0.2280
   2557 C15f 26.7149 12.0746 11.4737 c3 2 APT 0.2280
   2558 C160 27.5536 11.7392 12.7333 c3 2 APT 0.4210
   2559 N3b 26.6296 11.6228 13.9313 n 2 APT -0.2600
   2560 H32d 28.0446 13.0521 10.1872 hc 2 APT 0.0540
   2561 H32e 28.2694 11.2582 10.2828 hc 2 APT 0.0540
   2562 H32f 25.9551 11.2274 11.5168 hc 2 APT 0.0540
   2563 H330 26.1577 13.0603 11.6021 hc 2 APT 0.0540
   2564 H331 28.3451 12.5369 12.9214 hc 2 APT 0.0540
   2565 H332 28.0611 10.7284 12.5834 hc 2 APT 0.0540
   2566 H333 26.1039 12.5864 14.0955 hn 2 APT -0.3200
   2567 H334 27.2081 11.3561 14.8409 hn 2 APT -0.3200
   2568 O75 27.9475 13.1034 7.9872 os 2 APT -0.4440
   2569 O76 26.0243 11.1529 8.3582 os 2 APT -0.4440
   2570 C161 28.8142 12.0373 8.6132 c3 2 APT 0.1300
   2571 C162 26.4213 10.4924 9.6532 c3 2 APT 0.1300
   2572 H335 29.7647 11.8794 8.0064 h1 2 APT 0.0400
   2573 H336 29.0697 12.4642 9.6291 h1 2 APT 0.0400
   2574 H337 28.3621 11.0142 8.8296 h1 2 APT 0.0400
   2575 H338 25.9740 9.4564 9.7853 h1 2 APT 0.0400
   2576 H339 25.7923 11.1436 10.3281 h1 2 APT 0.0400
   2577 H33a 27.5318 10.3204 9.8417 h1 2 APT 0.0400
   2578 C163 31.4335 9.5338 8.5143 c3 2 APT 0.5210
   2579 C164 31.7380 9.6088 10.0976 c3 2 APT 0.2280
   2580 C165 30.9713 9.6174 11.4754 c3 2 APT 0.2280
   2581 C166 31.8107 9.2832 12.7347 c3 2 APT 0.4210
   2582 N3c 30.8814 9.1542 13.9270 n 2 APT -0.2600
   2583 H33b 32.3047 10.5947 10.1919 hc 2 APT 0.0540
   2584 H33c 32.5227 8.8002 10.2802 hc 2 APT 0.0540
   2585 H33d 30.2130 8.7686 11.5172 hc 2 APT 0.0540
   2586 H33e 30.4126 10.6022 11.6047 hc 2 APT 0.0540
   2587 H33f 32.5962 10.0858 12.9280 hc 2 APT 0.0540
   2588 H340 32.3252 8.2762 12.5836 hc 2 APT 0.0540
   2589 H341 30.3510 10.1147 14.0943 hn 2 APT -0.3200
   2590 H342 31.4583 8.8860 14.8371 hn 2 APT -0.3200
   2591 O77 32.2064 10.6495 7.9862 os 2 APT -0.4440
   2592 O78 30.2805 8.6989 8.3572 os 2 APT -0.4440
   2593 C167 33.0680 9.5774 8.6109 c3 2 APT 0.1300
   2594 C168 30.6729 8.0389 9.6548 c3 2 APT 0.1300
   2595 H343 34.0183 9.4147 8.0049 h1 2 APT 0.0400
   2596 H344 33.3239 10.0057 9.6256 h1 2 APT 0.0400
   2597 H345 32.6143 8.5563 8.8338 h1 2 APT 0.0400
   2598 H346 30.2234 7.0042 9.7903 h1 2 APT 0.0400
   2599 H347 30.0454 8.6936 10.3278 h1 2 APT 0.0400
   2600 H348 31.7828 7.8643 9.8447 h1 2 APT 0.0400
   2601 C169 35.6924 7.0750 8.5136 c3 2 APT 0.5210
   2602 C16a 35.9950 7.1567 10.0973 c3 2 APT 0.2280
   2603 C16b 35.2238 7.1673 11.4730 c3 2 APT 0.2280
   2604 C16c 36.0639 6.8368 12.7330 c3 2 APT 0.4210
   2605 N3d 35.1396 6.7108 13.9292 n 2 APT -0.2600
   2606 H349 36.5585 8.1446 10.1902 hc 2 APT 0.0540
   2607 H34a 36.7808 6.3495 10.2819 hc 2 APT 0.0540
   2608 H34b 34.4673 6.3170 11.5148 hc 2 APT 0.0540
   2609 H34c 34.6624 8.1510 11.5998 hc 2 APT 0.0540
   2610 H34d 36.8492 7.6404 12.9220 hc 2 APT 0.0540
   2611 H34e 36.5793 5.8300 12.5836 hc 2 APT 0.0540
   2612 H34f 34.6089 7.6716 14.0940 hn 2 APT -0.3200
   2613 H350 35.7200 6.4465 14.8382 hn 2 APT -0.3200
   2614 O79 36.4592 8.1955 7.9834 os 2 APT -0.4440
   2615 O7a 34.5331 6.2482 8.3541 os 2 APT -0.4440
   2616 C16d 37.3351 7.1402 8.6098 c3 2 APT 0.1300
   2617 C16e 34.9261 5.5889 9.6510 c3 2 APT 0.1300
   2618 H351 38.2875 6.9874 8.0052 h1 2 APT 0.0400
   2619 H352 37.5823 7.5697 9.6265 h1 2 APT 0.0400
   2620 H353 36.8852 6.1154 8.8247 h1 2 APT 0.0400
   2621 H354 34.4797 4.5529 9.7856 h1 2 APT 0.0400
   2622 H355 34.2983 6.2423 10.3252 h1 2 APT 0.0400
   2623 H356 36.0367 5.4155 9.8378 h1 2 APT 0.0400
   2624 C16f 40.0213 4.6299 8.5088 c3 2 APT 0.5210
   2625 C170 40.3336 4.6991 10.0859 c3 2 APT 0.2280
   2626 C171 39.5205 4.7149 11.4491 c3 2 APT 0.2280
   2627 C172 40.3237 4.3769 12.7310 c3 2 APT 0.4210
   2628 N3e 39.3892 4.2515 13.9212 n 2 APT -0.2600
   2629 H357 40.9314 5.6642 10.1841 hc 2 APT 0.0540
   2630 H358 41.0919 3.8659 10.2540 hc 2 APT 0.0540
   2631 H359 38.7550 3.8724 11.4920 hc 2 APT 0.0540
   2632 H35a 38.9621 5.7015 11.5698 hc 2 APT 0.0540
   2633 H35b 41.1130 5.1733 12.9320 hc 2 APT 0.0540
   2634 H35c 40.8332 3.3666 12.5862 hc 2 APT 0.0540
   2635 H35d 38.8592 5.2122 14.0886 hn 2 APT -0.3200
   2636 H35e 39.9644 3.9822 14.8323 hn 2 APT -0.3200
   2637 O7b 40.8481 5.7724 8.0776 os 2 APT -0.4440
   2638 O7c 38.8368 3.8079 8.3642 os 2 APT -0.4440
   2639 C173 42.0296 5.0252 8.6493 c3 2 APT 0.1300
   2640 C174 39.1921 3.1337 9.6624 c3 2 APT 0.1300
   2641 H35f 42.7961 4.8567 7.8260 h1 2 APT 0.0400
   2642 H360 42.4852 5.6039 9.5187 h1 2 APT 0.0400
   2643 H361 41.6985 3.9925 9.0073 h1 2 APT 0.0400
   2644 H362 38.7321 2.1028 9.7916 h1 2 APT 0.0400
   2645 H363 38.5589 3.8003 10.3179 h1 2 APT 0.0400
   2646 H364 40.2943 2.9496 9.8797 h1 2 APT 0.0400
   2647 C175 1.4978 31.5487 8.5004 c3 2 APT 0.5210
   2648 C176 1.9145 31.6183 10.0577 c3 2 APT 0.2280
   2649 C177 1.1817 31.6892 11.4490 c3 2 APT 0.2280
   2650 C178 2.0227 31.3814 12.7177 c3 2 APT 0.4210
   2651 N3f 1.0982 31.2721 13.9169 n 2 APT -0.2600
   2652 H365 2.5247 32.5800 10.1461 hc 2 APT 0.0540
   2653 H366 2.6214 30.7353 10.2061 hc 2 APT 0.0540
   2654 H367 0.4010 30.8626 11.4951 hc 2 APT 0.0540
   2655 H368 0.6518 32.6923 11.5628 hc 2 APT 0.0540
   2656 H369 2.8125 32.1836 12.8969 hc 2 APT 0.0540
   2657 H36a 2.5346 30.3707 12.5858 hc 2 APT 0.0540
   2658 H36b 0.5720 32.2361 14.0777 hn 2 APT -0.3200
   2659 H36c 1.6750 31.0078 14.8283 hn 2 APT -0.3200
   2660 O7d 2.3305 32.6616 8.0091 os 2 APT -0.4440
   2661 O7e 0.3189 30.6780 8.3195 os 2 APT -0.4440
   2662 C179 3.2794 31.6567 8.6103 c3 2 APT 0.1300
   2663 C17a 0.4595 30.1164 9.6930 c3 2 APT 0.1300
   2664 H36d 4.2213 31.5482 7.9795 h1 2 APT 0.0400
   2665 H36e 3.5324 32.0791 9.6284 h1 2 APT 0.0400
   2666 H36f 2.8765 30.6108 8.8147 h1 2 APT 0.0400
   2667 H370 -0.2082 29.2116 9.8480 h1 2 APT 0.0400
   2668 H371 0.0276 30.9694 10.3021 h1 2 APT 0.0400
   2669 H372 1.5375 29.8302 9.9448 h1 2 APT 0.0400
   2670 C17b 5.9042 29.1791 8.5150 c3 2 APT 0.5210
   2671 C17c 6.2101 29.2612 10.0992 c3 2 APT 0.2280
   2672 C17d 5.4453 29.2662 11.4788 c3 2 APT 0.2280
   2673 C17e 6.2868 28.9341 12.7376 c3 2 APT 0.4210
   2674 N40 5.3601 28.8059 13.9321 n 2 APT -0.2600
   2675 H373 6.7713 30.2505 10.1919 hc 2 APT 0.0540
   2676 H374 6.9976 28.4553 10.2825 hc 2 APT 0.0540
   2677 H375 4.6905 28.4145 11.5204 hc 2 APT 0.0540
   2678 H376 4.8821 30.2482 11.6093 hc 2 APT 0.0540
   2679 H377 7.0724 29.7372 12.9279 hc 2 APT 0.0540
   2680 H378 6.8015 27.9273 12.5854 hc 2 APT 0.0540
   2681 H379 4.8266 29.7653 14.0960 hn 2 APT -0.3200
   2682 H37a 5.9388 28.5420 14.8424 hn 2 APT -0.3200
   2683 O7f 6.6708 30.2989 7.9822 os 2 APT -0.4440
   2684 O80 4.7400 28.3532 8.3592 os 2 APT -0.4440
   2685 C17f 7.5402 29.2378 8.6125 c3 2 APT 0.1300
   2686 C180 5.1388 27.6938 9.6535 c3 2 APT 0.1300
   2687 H37b 8.4918 29.0767 8.0079 h1 2 APT 0.0400
   2688 H37c 7.7933 29.6721 9.6259 h1 2 APT 0.0400
   2689 H37d 7.0890 28.2153 8.8330 h1 2 APT 0.0400
   2690 H37e 4.7003 26.6551 9.7895 h1 2 APT 0.0400
   2691 H37f 4.5143 28.3461 10.3315 h1 2 APT 0.0400
   2692 H380 6.2513 27.5232 9.8342 h1 2 APT 0.0400
   2693 C181 10.1552 26.7295 8.5162 c3 2 APT 0.5210
   2694 C182 10.4655 26.8037 10.0982 c3 2 APT 0.2280
   2695 C183 9.6973 26.8160 11.4750 c3 2 APT 0.2280
   2696 C184 10.5366 26.4849 12.7346 c3 2 APT 0.4210
   2697 N41 9.6063 26.3604 13.9262 n 2 APT -0.2600
   2698 H381 11.0315 27.7901 10.1917 hc 2 APT 0.0540
   2699 H382 11.2507 25.9951 10.2800 hc 2 APT 0.0540
   2700 H383 8.9381 25.9681 11.5172 hc 2 APT 0.0540
   2701 H384 9.1390 27.8011 11.6033 hc 2 APT 0.0540
   2702 H385 11.3239 27.2861 12.9259 hc 2 APT 0.0540
   2703 H386 11.0489 25.4766 12.5848 hc 2 APT 0.0540
   2704 H387 9.0773 27.3219 14.0925 hn 2 APT -0.3200
   2705 H388 10.1814 26.0905 14.8369 hn 2 APT -0.3200
   2706 O81 10.9295 27.8436 7.9877 os 2 APT -0.4440
   2707 O82 9.0118 25.8825 8.3555 os 2 APT -0.4440
   2708 C185 11.7967 26.7767 8.6118 c3 2 APT 0.1300
   2709 C186 9.4004 25.2323 9.6581 c3 2 APT 0.1300
   2710 H389 12.7481 26.6191 8.0060 h1 2 APT 0.0400
   2711 H38a 12.0518 27.2041 9.6275 h1 2 APT 0.0400
   2712 H38b 11.3448 25.7539 8.8301 h1 2 APT 0.0400
   2713 H38c 8.9500 24.1982 9.7947 h1 2 APT 0.0400
   2714 H38d 8.7721 25.8908 10.3269 h1 2 APT 0.0400
   2715 H38e 10.5097 25.0580 9.8508 h1 2 APT 0.0400
   2716 C187 14.4232 24.2608 8.5104 c3 2 APT 0.5210
   2717 C188 14.7217 24.3497 10.0941 c3 2 APT 0.2280
   2718 C189 13.9532 24.3579 11.4711 c3 2 APT 0.2280
   2719 C18a 14.7903 24.0210 12.7306 c3 2 APT 0.4210
   2720 N42 13.8621 23.8968 13.9241 n 2 APT -0.2600
   2721 H38f 15.2824 25.3395 10.1841 hc 2 APT 0.0540
   2722 H390 15.5103 23.5457 10.2809 hc 2 APT 0.0540
   2723 H391 13.1954 23.5089 11.5131 hc 2 APT 0.0540
   2724 H392 13.3934 25.3419 11.6012 hc 2 APT 0.0540
   2725 H393 15.5779 24.8215 12.9229 hc 2 APT 0.0540
   2726 H394 15.3020 23.0125 12.5802 hc 2 APT 0.0540
   2727 H395 13.3344 24.8593 14.0887 hn 2 APT -0.3200
   2728 H396 14.4413 23.6316 14.8336 hn 2 APT -0.3200
   2729 O83 15.1771 25.3882 7.9799 os 2 APT -0.4440
   2730 O84 13.2595 23.4404 8.3586 os 2 APT -0.4440
   2731 C18b 16.0472 24.3237 8.6050 c3 2 APT 0.1300
   2732 C18c 13.6557 22.7816 9.6544 c3 2 APT 0.1300
   2733 H397 16.9967 24.1645 7.9969 h1 2 APT 0.0400
   2734 H398 16.3042 24.7538 9.6186 h1 2 APT 0.0400
   2735 H399 15.5972 23.3007 8.8269 h1 2 APT 0.0400
   2736 H39a 13.2106 21.7455 9.7926 h1 2 APT 0.0400
   2737 H39b 13.0257 23.4359 10.3253 h1 2 APT 0.0400
   2738 H39c 14.7667 22.6093 9.8404 h1 2 APT 0.0400
   2739 C18d 18.6783 21.8098 8.5141 c3 2 APT 0.5210
   2740 C18e 18.9755 21.8947 10.0979 c3 2 APT 0.2280
   2741 C18f 18.2071 21.9060 11.4749 c3 2 APT 0.2280
   2742 C190 19.0459 21.5707 12.7344 c3 2 APT 0.4210
   2743 N43 18.1217 21.4408 13.9307 n 2 APT -0.2600
   2744 H39d 19.5362 22.8845 10.1887 hc 2 APT 0.0540
   2745 H39e 19.7640 21.0908 10.2854 hc 2 APT 0.0540
   2746 H39f 17.4500 21.0567 11.5196 hc 2 APT 0.0540
   2747 H3a0 17.6467 22.8900 11.6035 hc 2 APT 0.0540
   2748 H3a1 19.8325 22.3724 12.9264 hc 2 APT 0.0540
   2749 H3a2 19.5592 20.5633 12.5816 hc 2 APT 0.0540
   2750 H3a3 17.5896 22.4002 14.0993 hn 2 APT -0.3200
   2751 H3a4 18.7029 21.1744 14.8386 hn 2 APT -0.3200
   2752 O85 19.4367 22.9373 7.9902 os 2 APT -0.4440
   2753 O86 17.5203 20.9813 8.3657 os 2 APT -0.4440
   2754 C191 20.3040 21.8700 8.6143 c3 2 APT 0.1300
   2755 C192 17.9133 20.3193 9.6613 c3 2 APT 0.1300
   2756 H3a5 21.2531 21.7096 8.0057 h1 2 APT 0.0400
   2757 H3a6 20.5614 22.2949 9.6306 h1 2 APT 0.0400
   2758 H3a7 19.8504 20.8473 8.8293 h1 2 APT 0.0400
   2759 H3a8 17.4661 19.2829 9.7906 h1 2 APT 0.0400
   2760 H3a9 17.2818 20.9702 10.3339 h1 2 APT 0.0400
   2761 H3aa 19.0233 20.1491 9.8550 h1 2 APT 0.0400
   2762 C193 22.9328 19.3469 8.5138 c3 2 APT 0.5210
   2763 C194 23.2290 19.4338 10.0988 c3 2 APT 0.2280
   2764 C195 22.4605 19.4465 11.4760 c3 2 APT 0.2280
   2765 C196 23.2984 19.1133 12.7368 c3 2 APT 0.4210
   2766 N44 22.3724 18.9887 13.9327 n 2 APT -0.2600
   2767 H3ab 23.7932 20.4216 10.1901 hc 2 APT 0.0540
   2768 H3ac 24.0149 18.6277 10.2874 hc 2 APT 0.0540
   2769 H3ad 21.7017 18.5984 11.5191 hc 2 APT 0.0540
   2770 H3ae 21.9021 20.4318 11.6034 hc 2 APT 0.0540
   2771 H3af 24.0857 19.9150 12.9260 hc 2 APT 0.0540
   2772 H3b0 23.8114 18.1054 12.5866 hc 2 APT 0.0540
   2773 H3b1 21.8441 19.9507 14.0983 hn 2 APT -0.3200
   2774 H3b2 22.9535 18.7243 14.8412 hn 2 APT -0.3200
   2775 O87 23.6889 20.4758 7.9903 os 2 APT -0.4440
   2776 O88 21.7630 18.5358 8.3608 os 2 APT -0.4440
   2777 C197 24.5567 19.4080 8.6132 c3 2 APT 0.1300
   2778 C198 22.1654 17.8676 9.6513 c3 2 APT 0.1300
   2779 H3b3 25.5062 19.2516 8.0043 h1 2 APT 0.0400
   2780 H3b4 24.8141 19.8321 9.6295 h1 2 APT 0.0400
   2781 H3b5 24.1071 18.3841 8.8307 h1 2 APT 0.0400
   2782 H3b6 21.7215 16.8303 9.7843 h1 2 APT 0.0400
   2783 H3b7 21.5382 18.5147 10.3314 h1 2 APT 0.0400
   2784 H3b8 23.2767 17.6943 9.8347 h1 2 APT 0.0400
   2785 C199 27.1808 16.9035 8.5125 c3 2 APT 0.5210
   2786 C19a 27.4829 16.9824 10.0971 c3 2 APT 0.2280
   2787 C19b 26.7157 16.9877 11.4759 c3 2 APT 0.2280
   2788 C19c 27.5571 16.6552 12.7349 c3 2 APT 0.4210
   2789 N45 26.6342 16.5356 13.9335 n 2 APT -0.2600
   2790 H3b9 28.0457 17.9706 10.1904 hc 2 APT 0.0540
   2791 H3ba 28.2711 16.1773 10.2801 hc 2 APT 0.0540
   2792 H3bb 25.9596 16.1370 11.5177 hc 2 APT 0.0540
   2793 H3bc 26.1538 17.9706 11.6062 hc 2 APT 0.0540
   2794 H3bd 28.3451 17.4568 12.9212 hc 2 APT 0.0540
   2795 H3be 28.0695 15.6467 12.5861 hc 2 APT 0.0540
   2796 H3bf 26.1044 17.4972 14.0970 hn 2 APT -0.3200
   2797 H3c0 27.2143 16.2723 14.8430 hn 2 APT -0.3200
   2798 O89 27.9484 18.0217 7.9801 os 2 APT -0.4440
   2799 O8a 26.0269 16.0691 8.3597 os 2 APT -0.4440
   2800 C19d 28.8141 16.9546 8.6056 c3 2 APT 0.1300
   2801 C19e 26.4236 15.4077 9.6545 c3 2 APT 0.1300
   2802 H3c1 29.7661 16.7957 8.0012 h1 2 APT 0.0400
   2803 H3c2 29.0671 17.3839 9.6209 h1 2 APT 0.0400
   2804 H3c3 28.3621 15.9324 8.8261 h1 2 APT 0.0400
   2805 H3c4 25.9793 14.3707 9.7886 h1 2 APT 0.0400
   2806 H3c5 25.7940 16.0588 10.3289 h1 2 APT 0.0400
   2807 H3c6 27.5348 15.2386 9.8414 h1 2 APT 0.0400
   2808 C19f 31.4331 14.4455 8.5144 c3 2 APT 0.5210
   2809 C1a0 31.7399 14.5249 10.0978 c3 2 APT 0.2280
   2810 C1a1 30.9736 14.5330 11.4762 c3 2 APT 0.2280
   2811 C1a2 31.8144 14.2029 12.7351 c3 2 APT 0.4210
   2812 N46 30.8825 14.0761 13.9251 n 2 APT -0.2600
   2813 H3c7 32.3031 15.5130 10.1902 hc 2 APT 0.0540
   2814 H3c8 32.5269 13.7185 10.2816 hc 2 APT 0.0540
   2815 H3c9 30.2183 13.6817 11.5200 hc 2 APT 0.0540
   2816 H3ca 30.4116 15.5159 11.6055 hc 2 APT 0.0540
   2817 H3cb 32.5993 15.0062 12.9276 hc 2 APT 0.0540
   2818 H3cc 32.3295 13.1957 12.5868 hc 2 APT 0.0540
   2819 H3cd 30.3497 15.0360 14.0884 hn 2 APT -0.3200
   2820 H3ce 31.4571 13.8107 14.8373 hn 2 APT -0.3200
   2821 O8b 32.2008 15.5668 7.9893 os 2 APT -0.4440
   2822 O8c 30.2783 13.6116 8.3620 os 2 APT -0.4440
   2823 C1a3 33.0667 14.4979 8.6121 c3 2 APT 0.1300
   2824 C1a4 30.6754 12.9536 9.6582 c3 2 APT 0.1300
   2825 H3cf 34.0156 14.3395 8.0027 h1 2 APT 0.0400
   2826 H3d0 33.3246 14.9281 9.6257 h1 2 APT 0.0400
   2827 H3d1 32.6178 13.4745 8.8350 h1 2 APT 0.0400
   2828 H3d2 30.2286 11.9180 9.7941 h1 2 APT 0.0400
   2829 H3d3 30.0470 13.6070 10.3316 h1 2 APT 0.0400
   2830 H3d4 31.7861 12.7813 9.8457 h1 2 APT 0.0400
   2831 C1a5 35.6827 11.9917 8.5150 c3 2 APT 0.5210
   2832 C1a6 35.9937 12.0674 10.0971 c3 2 APT 0.2280
   2833 C1a7 35.2256 12.0771 11.4749 c3 2 APT 0.2280
   2834 C1a8 36.0615 11.7470 12.7378 c3 2 APT 0.4210
   2835 N47 35.1325 11.6206 13.9309 n 2 APT -0.2600
   2836 H3d5 36.5550 13.0564 10.1907 hc 2 APT 0.0540
   2837 H3d6 36.7820 11.2617 10.2768 hc 2 APT 0.0540
   2838 H3d7 34.4692 11.2269 11.5178 hc 2 APT 0.0540
   2839 H3d8 34.6640 13.0607 11.6011 hc 2 APT 0.0540
   2840 H3d9 36.8474 12.5494 12.9296 hc 2 APT 0.0540
   2841 H3da 36.5759 10.7396 12.5894 hc 2 APT 0.0540
   2842 H3db 34.6041 12.5822 14.0987 hn 2 APT -0.3200
   2843 H3dc 35.7105 11.3509 14.8399 hn 2 APT -0.3200
   2844 O8d 36.4519 13.1075 7.9791 os 2 APT -0.4440
   2845 O8e 34.5390 11.1433 8.3597 os 2 APT -0.4440
   2846 C1a9 37.3329 12.0566 8.6047 c3 2 APT 0.1300
   2847 C1aa 34.9282 10.4920 9.6611 c3 2 APT 0.1300
   2848 H3dd 38.2872 11.9114 8.0012 h1 2 APT 0.0400
   2849 H3de 37.5763 12.4880 9.6214 h1 2 APT 0.0400
   2850 H3df 36.8892 11.0292 8.8202 h1 2 APT 0.0400
   2851 H3e0 34.4804 9.4567 9.7972 h1 2 APT 0.0400
   2852 H3e1 34.2983 11.1498 10.3293 h1 2 APT 0.0400
   2853 H3e2 36.0382 10.3216 9.8532 h1 2 APT 0.0400
   2854 C1ab 40.0206 9.5421 8.5115 c3 2 APT 0.5210
   2855 C1ac 40.3322 9.6102 10.0891 c3 2 APT 0.2280
   2856 C1ad 39.5215 9.6245 11.4543 c3 2 APT 0.2280
   2857 C1ae 40.3228 9.2884 12.7385 c3 2 APT 0.4210
   2858 N48 39.3881 9.1666 13.9293 n 2 APT -0.2600
   2859 H3e3 40.9296 10.5756 10.1869 hc 2 APT 0.0540
   2860 H3e4 41.0922 8.7783 10.2559 hc 2 APT 0.0540
   2861 H3e5 38.7564 8.7815 11.4949 hc 2 APT 0.0540
   2862 H3e6 38.9620 10.6106 11.5737 hc 2 APT 0.0540
   2863 H3e7 41.1109 10.0862 12.9384 hc 2 APT 0.0540
   2864 H3e8 40.8335 8.2783 12.5958 hc 2 APT 0.0540
   2865 H3e9 38.8612 10.1292 14.0960 hn 2 APT -0.3200
   2866 H3ea 39.9626 8.8964 14.8406 hn 2 APT -0.3200
   2867 O8f 40.8453 10.6846 8.0770 os 2 APT -0.4440
   2868 O90 38.8377 8.7182 8.3622 os 2 APT -0.4440
   2869 C1af 42.0258 9.9366 8.6484 c3 2 APT 0.1300
   2870 C1b0 39.1936 8.0477 9.6616 c3 2 APT 0.1300
   2871 H3eb 42.7943 9.7721 7.8262 h1 2 APT 0.0400
   2872 H3ec 42.4790 10.5129 9.5206 h1 2 APT 0.0400
   2873 H3ed 41.6940 8.9028 9.0031 h1 2 APT 0.0400
   2874 H3ee 38.7345 7.0165 9.7903 h1 2 APT 0.0400
   2875 H3ef 38.5612 8.7138 10.3188 h1 2 APT 0.0400
   2876 H3f0 40.2963 7.8624 9.8757 h1 2 APT 0.0400
   2877 C1b1 1.5059 36.4620 8.5010 c3 2 APT 0.5210
   2878 C1b2 1.9169 36.5335 10.0601 c3 2 APT 0.2280
   2879 C1b3 1.1854 36.6052 11.4528 c3 2 APT 0.2280
   2880 C1b4 2.0282 36.2959 12.7200 c3 2 APT 0.4210
   2881 N49 1.1062 36.1793 13.9206 n 2 APT -0.2600
   2882 H3f1 2.5258 37.4962 10.1475 hc 2 APT 0.0540
   2883 H3f2 2.6245 35.6513 10.2107 hc 2 APT 0.0540
   2884 H3f3 0.4054 35.7779 11.4999 hc 2 APT 0.0540
   2885 H3f4 0.6541 37.6074 11.5680 hc 2 APT 0.0540
   2886 H3f5 2.8159 37.0999 12.9002 hc 2 APT 0.0540
   2887 H3f6 2.5419 35.2866 12.5840 hc 2 APT 0.0540
   2888 H3f7 0.5725 37.1387 14.0837 hn 2 APT -0.3200
   2889 H3f8 1.6858 35.9173 14.8308 hn 2 APT -0.3200
   2890 O91 2.3350 37.5787 8.0128 os 2 APT -0.4440
   2891 O92 0.3275 35.5907 8.3252 os 2 APT -0.4440
   2892 C1b5 3.2767 36.5672 8.6161 c3 2 APT 0.1300
   2893 C1b6 0.4651 35.0341 9.7011 c3 2 APT 0.1300
   2894 H3f9 4.2188 36.4554 7.9863 h1 2 APT 0.0400
   2895 H3fa 3.5330 36.9876 9.6343 h1 2 APT 0.0400
   2896 H3fb 2.8710 35.5219 8.8193 h1 2 APT 0.0400
   2897 H3fc -0.2040 34.1306 9.8571 h1 2 APT 0.0400
   2898 H3fd 0.0313 35.8888 10.3066 h1 2 APT 0.0400
   2899 H3fe 1.5419 34.7461 9.9562 h1 2 APT 0.0400
   2900 C1b7 5.9022 34.0899 8.5121 c3 2 APT 0.5210
   2901 C1b8 6.2079 34.1757 10.0957 c3 2 APT 0.2280
   2902 C1b9 5.4396 34.1879 11.4729 c3 2 APT 0.2280
   2903 C1ba 6.2770 33.8517 12.7331 c3 2 APT 0.4210
   2904 N4a 5.3457 33.7251 13.9241 n 2 APT -0.2600
   2905 H3ff 6.7720 35.1637 10.1863 hc 2 APT 0.0540
   2906 H400 6.9933 33.3686 10.2829 hc 2 APT 0.0540
   2907 H401 4.6793 33.3413 11.5166 hc 2 APT 0.0540
   2908 H402 4.8829 35.1741 11.6010 hc 2 APT 0.0540
   2909 H403 7.0643 34.6522 12.9266 hc 2 APT 0.0540
   2910 H404 6.7894 32.8433 12.5833 hc 2 APT 0.0540
   2911 H405 4.8166 34.6866 14.0903 hn 2 APT -0.3200
   2912 H406 5.9219 33.4568 14.8346 hn 2 APT -0.3200
   2913 O93 6.6702 35.2091 7.9813 os 2 APT -0.4440
   2914 O94 4.7406 33.2610 8.3593 os 2 APT -0.4440
   2915 C1bb 7.5375 34.1474 8.6144 c3 2 APT 0.1300
   2916 C1bc 5.1376 32.6015 9.6545 c3 2 APT 0.1300
   2917 H407 8.4878 33.9848 8.0084 h1 2 APT 0.0400
   2918 H408 7.7932 34.5806 9.6274 h1 2 APT 0.0400
   2919 H409 7.0851 33.1250 8.8335 h1 2 APT 0.0400
   2920 H40a 4.6961 31.5642 9.7928 h1 2 APT 0.0400
   2921 H40b 4.5134 33.2568 10.3292 h1 2 APT 0.0400
   2922 H40c 6.2496 32.4336 9.8400 h1 2 APT 0.0400
   2923 C1bd 10.1626 31.6380 8.5138 c3 2 APT 0.5210
   2924 C1be 10.4629 31.7192 10.0978 c3 2 APT 0.2280
   2925 C1bf 9.6943 31.7298 11.4751 c3 2 APT 0.2280
   2926 C1c0 10.5339 31.3958 12.7346 c3 2 APT 0.4210
   2927 N4b 9.6099 31.2671 13.9311 n 2 APT -0.2600
   2928 H40d 11.0272 32.7068 10.1891 hc 2 APT 0.0540
   2929 H40e 11.2497 30.9131 10.2830 hc 2 APT 0.0540
   2930 H40f 8.9352 30.8816 11.5146 hc 2 APT 0.0540
   2931 H410 9.1351 32.7146 11.6030 hc 2 APT 0.0540
   2932 H411 11.3220 32.1965 12.9249 hc 2 APT 0.0540
   2933 H412 11.0465 30.3881 12.5818 hc 2 APT 0.0540
   2934 H413 9.0800 32.2276 14.0998 hn 2 APT -0.3200
   2935 H414 10.1918 31.0009 14.8386 hn 2 APT -0.3200
   2936 O95 10.9275 32.7585 7.9846 os 2 APT -0.4440
   2937 O96 9.0091 30.8056 8.3507 os 2 APT -0.4440
   2938 C1c1 11.7948 31.6899 8.6069 c3 2 APT 0.1300
   2939 C1c2 9.4003 30.1545 9.6519 c3 2 APT 0.1300
   2940 H415 12.7473 31.5348 8.0022 h1 2 APT 0.0400
   2941 H416 12.0474 32.1168 9.6229 h1 2 APT 0.0400
   2942 H417 11.3446 30.6670 8.8281 h1 2 APT 0.0400
   2943 H418 8.9517 29.1202 9.7914 h1 2 APT 0.0400
   2944 H419 8.7719 30.8119 10.3219 h1 2 APT 0.0400
   2945 H41a 10.5105 29.9783 9.8391 h1 2 APT 0.0400
   2946 C1c3 14.4212 29.1748 8.5150 c3 2 APT 0.5210
   2947 C1c4 14.7219 29.2581 10.0990 c3 2 APT 0.2280
   2948 C1c5 13.9526 29.2716 11.4751 c3 2 APT 0.2280
   2949 C1c6 14.7929 28.9382 12.7334 c3 2 APT 0.4210
   2950 N4c 13.8631 28.8193 13.9261 n 2 APT -0.2600
   2951 H41b 15.2873 30.2451 10.1911 hc 2 APT 0.0540
   2952 H41c 15.5065 28.4504 10.2864 hc 2 APT 0.0540
   2953 H41d 13.1931 28.4242 11.5192 hc 2 APT 0.0540
   2954 H41e 13.3953 30.2575 11.6025 hc 2 APT 0.0540
   2955 H41f 15.5821 29.7382 12.9217 hc 2 APT 0.0540
   2956 H420 15.3031 27.9285 12.5856 hc 2 APT 0.0540
   2957 H421 13.3345 29.7818 14.0880 hn 2 APT -0.3200
   2958 H422 14.4398 28.5541 14.8371 hn 2 APT -0.3200
   2959 O97 15.1805 30.3008 7.9897 os 2 APT -0.4440
   2960 O98 13.2569 28.3557 8.3604 os 2 APT -0.4440
   2961 C1c7 16.0470 29.2327 8.6140 c3 2 APT 0.1300
   2962 C1c8 13.6568 27.6928 9.6535 c3 2 APT 0.1300
   2963 H423 16.9958 29.0741 8.0048 h1 2 APT 0.0400
   2964 H424 16.3061 29.6601 9.6286 h1 2 APT 0.0400
   2965 H425 15.5975 28.2091 8.8340 h1 2 APT 0.0400
   2966 H426 13.2119 26.6560 9.7861 h1 2 APT 0.0400
   2967 H427 13.0284 28.3418 10.3309 h1 2 APT 0.0400
   2968 H428 14.7677 27.5182 9.8379 h1 2 APT 0.0400
   2969 C1c9 18.6737 26.7236 8.5153 c3 2 APT 0.5210
   2970 C1ca 18.9766 26.8006 10.0989 c3 2 APT 0.2280
   2971 C1cb 18.2070 26.8160 11.4748 c3 2 APT 0.2280
   2972 C1cc 19.0475 26.4833 12.7333 c3 2 APT 0.4210
   2973 N4d 18.1237 26.3597 13.9301 n 2 APT -0.2600
   2974 H429 19.5416 27.7875 10.1925 hc 2 APT 0.0540
   2975 H42a 19.7622 25.9929 10.2831 hc 2 APT 0.0540
   2976 H42b 17.4465 25.9694 11.5177 hc 2 APT 0.0540
   2977 H42c 17.6505 27.8024 11.6015 hc 2 APT 0.0540
   2978 H42d 19.8344 27.2857 12.9207 hc 2 APT 0.0540
   2979 H42e 19.5607 25.4753 12.5838 hc 2 APT 0.0540
   2980 H42f 17.5936 27.3210 14.0942 hn 2 APT -0.3200
   2981 H430 18.7048 26.0963 14.8390 hn 2 APT -0.3200
   2982 O99 19.4362 27.8477 7.9899 os 2 APT -0.4440
   2983 O9a 17.5186 25.8925 8.3550 os 2 APT -0.4440
   2984 C1cd 20.3042 26.7777 8.6091 c3 2 APT 0.1300
   2985 C1ce 17.9094 25.2370 9.6545 c3 2 APT 0.1300
   2986 H431 21.2545 26.6215 8.0013 h1 2 APT 0.0400
   2987 H432 20.5597 27.2046 9.6243 h1 2 APT 0.0400
   2988 H433 19.8544 25.7541 8.8290 h1 2 APT 0.0400
   2989 H434 17.4600 24.2022 9.7877 h1 2 APT 0.0400
   2990 H435 17.2809 25.8910 10.3275 h1 2 APT 0.0400
   2991 H436 19.0186 25.0588 9.8459 h1 2 APT 0.0400
   2992 C1cf 22.9289 24.2695 8.5153 c3 2 APT 0.5210
   2993 C1d0 23.2288 24.3484 10.0998 c3 2 APT 0.2280
   2994 C1d1 22.4624 24.3543 11.4779 c3 2 APT 0.2280
   2995 C1d2 23.3013 24.0243 12.7385 c3 2 APT 0.4210
   2996 N4e 22.3721 23.8975 13.9309 n 2 APT -0.2600
   2997 H437 23.7915 25.3366 10.1936 hc 2 APT 0.0540
   2998 H438 24.0165 23.5428 10.2837 hc 2 APT 0.0540
   2999 H439 21.7071 23.5029 11.5175 hc 2 APT 0.0540
   3000 H43a 21.8998 25.3369 11.6073 hc 2 APT 0.0540
   3001 H43b 24.0847 24.8293 12.9300 hc 2 APT 0.0540
   3002 H43c 23.8182 23.0180 12.5902 hc 2 APT 0.0540
   3003 H43d 21.8375 24.8566 14.0928 hn 2 APT -0.3200
   3004 H43e 22.9506 23.6367 14.8421 hn 2 APT -0.3200
   3005 O9b 23.6924 25.3944 7.9930 os 2 APT -0.4440
   3006 O9c 21.7759 23.4355 8.3555 os 2 APT -0.4440
   3007 C1d3 24.5562 24.3231 8.6149 c3 2 APT 0.1300
   3008 C1d4 22.1664 22.7813 9.6558 c3 2 APT 0.1300
   3009 H43f 25.5052 24.1607 8.0069 h1 2 APT 0.0400
   3010 H440 24.8142 24.7484 9.6306 h1 2 APT 0.0400
   3011 H441 24.1026 23.3011 8.8337 h1 2 APT 0.0400
   3012 H442 21.7191 21.7459 9.7924 h1 2 APT 0.0400
   3013 H443 21.5362 23.4364 10.3266 h1 2 APT 0.0400
   3014 H444 23.2764 22.6065 9.8447 h1 2 APT 0.0400
   3015 C1d5 27.1786 21.8116 8.5107 c3 2 APT 0.5210
   3016 C1d6 27.4787 21.8929 10.0952 c3 2 APT 0.2280
   3017 C1d7 26.7143 21.9018 11.4748 c3 2 APT 0.2280
   3018 C1d8 27.5559 21.5717 12.7340 c3 2 APT 0.4210
   3019 N4f 26.6316 21.4463 13.9305 n 2 APT -0.2600
   3020 H445 28.0423 22.8809 10.1868 hc 2 APT 0.0540
   3021 H446 28.2655 21.0870 10.2813 hc 2 APT 0.0540
   3022 H447 25.9574 21.0521 11.5194 hc 2 APT 0.0540
   3023 H448 26.1543 22.8860 11.6032 hc 2 APT 0.0540
   3024 H449 28.3426 22.3743 12.9221 hc 2 APT 0.0540
   3025 H44a 28.0700 20.5643 12.5847 hc 2 APT 0.0540
   3026 H44b 26.1034 22.4082 14.0968 hn 2 APT -0.3200
   3027 H44c 27.2104 21.1779 14.8394 hn 2 APT -0.3200
   3028 O9d 27.9504 22.9287 7.9829 os 2 APT -0.4440
   3029 O9e 26.0198 20.9837 8.3583 os 2 APT -0.4440
   3030 C1d9 28.8119 21.8613 8.6147 c3 2 APT 0.1300
   3031 C1da 26.4167 20.3230 9.6542 c3 2 APT 0.1300
   3032 H44d 29.7632 21.7000 8.0100 h1 2 APT 0.0400
   3033 H44e 29.0671 22.2896 9.6302 h1 2 APT 0.0400
   3034 H44f 28.3570 20.8393 8.8304 h1 2 APT 0.0400
   3035 H450 25.9733 19.2853 9.7863 h1 2 APT 0.0400
   3036 H451 25.7873 20.9720 10.3311 h1 2 APT 0.0400
   3037 H452 27.5273 20.1506 9.8416 h1 2 APT 0.0400
   3038 C1db 31.4411 19.3499 8.5154 c3 2 APT 0.5210
   3039 C1dc 31.7414 19.4349 10.0996 c3 2 APT 0.2280
   3040 C1dd 30.9715 19.4448 11.4753 c3 2 APT 0.2280
   3041 C1de 31.8075 19.1121 12.7370 c3 2 APT 0.4210
   3042 N50 30.8775 18.9878 13.9294 n 2 APT -0.2600
   3043 H453 32.3031 20.4240 10.1919 hc 2 APT 0.0540
   3044 H454 32.5276 18.6285 10.2858 hc 2 APT 0.0540
   3045 H455 30.2135 18.5959 11.5157 hc 2 APT 0.0540
   3046 H456 30.4118 20.4294 11.6021 hc 2 APT 0.0540
   3047 H457 32.5946 19.9133 12.9292 hc 2 APT 0.0540
   3048 H458 32.3204 18.1040 12.5871 hc 2 APT 0.0540
   3049 H459 30.3516 19.9512 14.0948 hn 2 APT -0.3200
   3050 H45a 31.4549 18.7208 14.8395 hn 2 APT -0.3200
   3051 O9f 32.1945 20.4762 7.9826 os 2 APT -0.4440
   3052 Oa0 30.2798 18.5286 8.3542 os 2 APT -0.4440
   3053 C1df 33.0639 19.4137 8.6127 c3 2 APT 0.1300
   3054 C1e0 30.6733 17.8674 9.6503 c3 2 APT 0.1300
   3055 H45b 34.0135 19.2540 8.0050 h1 2 APT 0.0400
   3056 H45c 33.3224 19.8455 9.6256 h1 2 APT 0.0400
   3057 H45d 32.6161 18.3895 8.8334 h1 2 APT 0.0400
   3058 H45e 30.2259 16.8316 9.7843 h1 2 APT 0.0400
   3059 H45f 30.0469 18.5205 10.3259 h1 2 APT 0.0400
   3060 H460 31.7840 17.6939 9.8370 h1 2 APT 0.0400
   3061 C1e1 35.6934 16.8943 8.5141 c3 2 APT 0.5210
   3062 C1e2 35.9960 16.9732 10.0976 c3 2 APT 0.2280
   3063 C1e3 35.2307 16.9855 11.4764 c3 2 APT 0.2280
   3064 C1e4 36.0687 16.6486 12.7358 c3 2 APT 0.4210
   3065 N51 35.1360 16.5295 13.9264 n 2 APT -0.2600
   3066 H461 36.5572 17.9623 10.1909 hc 2 APT 0.0540
   3067 H462 36.7839 16.1676 10.2798 hc 2 APT 0.0540
   3068 H463 34.4687 16.1401 11.5188 hc 2 APT 0.0540
   3069 H464 34.6753 17.9721 11.6063 hc 2 APT 0.0540
   3070 H465 36.8589 17.4467 12.9277 hc 2 APT 0.0540
   3071 H466 36.5769 15.6379 12.5875 hc 2 APT 0.0540
   3072 H467 34.6114 17.4941 14.0889 hn 2 APT -0.3200
   3073 H468 35.7098 16.2617 14.8385 hn 2 APT -0.3200
   3074 Oa1 36.4567 18.0195 7.9904 os 2 APT -0.4440
   3075 Oa2 34.5330 16.0700 8.3596 os 2 APT -0.4440
   3076 C1e5 37.3372 16.9649 8.6115 c3 2 APT 0.1300
   3077 C1e6 34.9310 15.4083 9.6543 c3 2 APT 0.1300
   3078 H469 38.2915 16.8218 8.0074 h1 2 APT 0.0400
   3079 H46a 37.5812 17.3897 9.6310 h1 2 APT 0.0400
   3080 H46b 36.8928 15.9370 8.8231 h1 2 APT 0.0400
   3081 H46c 34.4815 14.3737 9.7896 h1 2 APT 0.0400
   3082 H46d 34.3046 16.0618 10.3294 h1 2 APT 0.0400
   3083 H46e 36.0414 15.2318 9.8405 h1 2 APT 0.0400
   3084 C1e7 40.0252 14.4449 8.5089 c3 2 APT 0.5210
   3085 C1e8 40.3334 14.5257 10.0858 c3 2 APT 0.2280
   3086 C1e9 39.5212 14.5409 11.4490 c3 2 APT 0.2280
   3087 C1ea 40.3279 14.2006 12.7281 c3 2 APT 0.4210
   3088 N52 39.3939 14.0721 13.9184 n 2 APT -0.2600
   3089 H46f 40.9289 15.4928 10.1803 hc 2 APT 0.0540
   3090 H470 41.0925 13.6941 10.2575 hc 2 APT 0.0540
   3091 H471 38.7582 13.6963 11.4932 hc 2 APT 0.0540
   3092 H472 38.9602 15.5260 11.5703 hc 2 APT 0.0540
   3093 H473 41.1160 14.9979 12.9299 hc 2 APT 0.0540
   3094 H474 40.8386 13.1911 12.5813 hc 2 APT 0.0540
   3095 H475 38.8648 15.0329 14.0882 hn 2 APT -0.3200
   3096 H476 39.9687 13.8006 14.8290 hn 2 APT -0.3200
   3097 Oa3 40.8421 15.5968 8.0868 os 2 APT -0.4440
   3098 Oa4 38.8214 13.6513 8.3676 os 2 APT -0.4440
   3099 C1eb 42.0267 14.8462 8.6476 c3 2 APT 0.1300
   3100 C1ec 39.1862 12.9659 9.6577 c3 2 APT 0.1300
   3101 H477 42.7843 14.6767 7.8163 h1 2 APT 0.0400
   3102 H478 42.4917 15.4246 9.5121 h1 2 APT 0.0400
   3103 H479 41.6977 13.8138 9.0090 h1 2 APT 0.0400
   3104 H47a 38.7287 11.9337 9.7838 h1 2 APT 0.0400
   3105 H47b 38.5554 13.6267 10.3211 h1 2 APT 0.0400
   3106 H47c 40.2897 12.7811 9.8690 h1 2 APT 0.0400
   3107 C1ed 1.5042 41.3787 8.5046 c3 2 APT 0.5210
   3108 C1ee 1.9219 41.4400 10.0620 c3 2 APT 0.2280
   3109 C1ef 1.1879 41.5123 11.4533 c3 2 APT 0.2280
   3110 C1f0 2.0272 41.2034 12.7229 c3 2 APT 0.4210
   3111 N53 1.1050 41.0944 13.9239 n 2 APT -0.2600
   3112 H47d 2.5313 42.4016 10.1542 hc 2 APT 0.0540
   3113 H47e 2.6277 40.5556 10.2063 hc 2 APT 0.0540
   3114 H47f 0.4059 40.6869 11.4982 hc 2 APT 0.0540
   3115 H480 0.6594 42.5162 11.5667 hc 2 APT 0.0540
   3116 H481 2.8166 42.0062 12.9008 hc 2 APT 0.0540
   3117 H482 2.5396 40.1931 12.5900 hc 2 APT 0.0540
   3118 H483 0.5768 42.0573 14.0843 hn 2 APT -0.3200
   3119 H484 1.6849 40.8334 14.8343 hn 2 APT -0.3200
   3120 Oa5 2.3308 42.4975 8.0144 os 2 APT -0.4440
   3121 Oa6 0.3294 40.5035 8.3204 os 2 APT -0.4440
   3122 C1f1 3.2885 41.4971 8.6069 c3 2 APT 0.1300
   3123 C1f2 0.4588 39.9476 9.6974 c3 2 APT 0.1300
   3124 H485 4.2311 41.3966 7.9762 h1 2 APT 0.0400
   3125 H486 3.5366 41.9180 9.6263 h1 2 APT 0.0400
   3126 H487 2.8907 40.4484 8.8094 h1 2 APT 0.0400
   3127 H488 -0.2167 39.0485 9.8508 h1 2 APT 0.0400
   3128 H489 0.0301 40.8048 10.3032 h1 2 APT 0.0400
   3129 H48a 1.5329 39.6536 9.9568 h1 2 APT 0.0400
   3130 C1f3 5.8984 39.0038 8.5123 c3 2 APT 0.5210
   3131 C1f4 6.2079 39.0835 10.0954 c3 2 APT 0.2280
   3132 C1f5 5.4447 39.0944 11.4763 c3 2 APT 0.2280
   3133 C1f6 6.2851 38.7641 12.7365 c3 2 APT 0.4210
   3134 N54 5.3563 38.6340 13.9291 n 2 APT -0.2600
   3135 H48b 6.7700 40.0722 10.1867 hc 2 APT 0.0540
   3136 H48c 6.9953 38.2771 10.2763 hc 2 APT 0.0540
   3137 H48d 4.6870 38.2454 11.5205 hc 2 APT 0.0540
   3138 H48e 4.8842 40.0784 11.6044 hc 2 APT 0.0540
   3139 H48f 7.0702 39.5674 12.9284 hc 2 APT 0.0540
   3140 H490 6.8002 37.7572 12.5868 hc 2 APT 0.0540
   3141 H491 4.8224 39.5928 14.0948 hn 2 APT -0.3200
   3142 H492 5.9336 38.3686 14.8397 hn 2 APT -0.3200
   3143 Oa7 6.6697 40.1236 7.9826 os 2 APT -0.4440
   3144 Oa8 4.7380 38.1705 8.3594 os 2 APT -0.4440
   3145 C1f7 7.5513 39.0719 8.6067 c3 2 APT 0.1300
   3146 C1f8 5.1363 37.5138 9.6555 c3 2 APT 0.1300
   3147 H493 8.5073 38.9274 8.0055 h1 2 APT 0.0400
   3148 H494 7.7930 39.5019 9.6244 h1 2 APT 0.0400
   3149 H495 7.1082 38.0443 8.8231 h1 2 APT 0.0400
   3150 H496 4.6954 36.4763 9.7940 h1 2 APT 0.0400
   3151 H497 4.5131 38.1690 10.3320 h1 2 APT 0.0400
   3152 H498 6.2481 37.3428 9.8390 h1 2 APT 0.0400
   3153 C1f9 10.1579 36.5563 8.5142 c3 2 APT 0.5210
   3154 C1fa 10.4683 36.6301 10.0962 c3 2 APT 0.2280
   3155 C1fb 9.6999 36.6435 11.4737 c3 2 APT 0.2280
   3156 C1fc 10.5406 36.3041 12.7304 c3 2 APT 0.4210
   3157 N55 9.6126 36.1835 13.9243 n 2 APT -0.2600
   3158 H499 11.0348 37.6162 10.1895 hc 2 APT 0.0540
   3159 H49a 11.2529 35.8210 10.2769 hc 2 APT 0.0540
   3160 H49b 8.9360 35.8000 11.5179 hc 2 APT 0.0540
   3161 H49c 9.1473 37.6316 11.6046 hc 2 APT 0.0540
   3162 H49d 11.3317 37.1017 12.9206 hc 2 APT 0.0540
   3163 H49e 11.0480 35.2934 12.5794 hc 2 APT 0.0540
   3164 H49f 9.0828 37.1451 14.0872 hn 2 APT -0.3200
   3165 H4a0 10.1875 35.9163 14.8360 hn 2 APT -0.3200
   3166 Oa9 10.9340 37.6730 7.9894 os 2 APT -0.4440
   3167 Oaa 9.0119 35.7100 8.3609 os 2 APT -0.4440
   3168 C1fd 11.8109 36.6136 8.6077 c3 2 APT 0.1300
   3169 C1fe 9.4013 35.0561 9.6614 c3 2 APT 0.1300
   3170 H4a1 12.7645 36.4671 8.0033 h1 2 APT 0.0400
   3171 H4a2 12.0573 37.0380 9.6268 h1 2 APT 0.0400
   3172 H4a3 11.3629 35.5878 8.8220 h1 2 APT 0.0400
   3173 H4a4 8.9503 34.0224 9.7994 h1 2 APT 0.0400
   3174 H4a5 8.7734 35.7153 10.3296 h1 2 APT 0.0400
   3175 H4a6 10.5113 34.8833 9.8513 h1 2 APT 0.0400
   3176 C1ff 14.4255 34.0823 8.5133 c3 2 APT 0.5210
   3177 C200 14.7210 34.1693 10.0982 c3 2 APT 0.2280
   3178 C201 13.9528 34.1874 11.4759 c3 2 APT 0.2280
   3179 C202 14.7914 33.8549 12.7358 c3 2 APT 0.4210
   3180 N56 13.8603 33.7297 13.9269 n 2 APT -0.2600
   3181 H4a7 15.2819 35.1587 10.1894 hc 2 APT 0.0540
   3182 H4a8 15.5080 33.3639 10.2848 hc 2 APT 0.0540
   3183 H4a9 13.1935 33.3400 11.5231 hc 2 APT 0.0540
   3184 H4aa 13.3947 35.1731 11.6020 hc 2 APT 0.0540
   3185 H4ab 15.5793 34.6554 12.9274 hc 2 APT 0.0540
   3186 H4ac 15.3026 32.8461 12.5854 hc 2 APT 0.0540
   3187 H4ad 13.3322 34.6918 14.0923 hn 2 APT -0.3200
   3188 H4ae 14.4354 33.4599 14.8376 hn 2 APT -0.3200
   3189 Oab 15.1732 35.2176 7.9877 os 2 APT -0.4440
   3190 Oac 13.2510 33.2766 8.3650 os 2 APT -0.4440
   3191 C203 16.0574 34.1659 8.6086 c3 2 APT 0.1300
   3192 C204 13.6496 32.6098 9.6569 c3 2 APT 0.1300
   3193 H4af 17.0082 34.0161 8.0005 h1 2 APT 0.0400
   3194 H4b0 16.3056 34.5950 9.6253 h1 2 APT 0.0400
   3195 H4b1 15.6123 33.1390 8.8229 h1 2 APT 0.0400
   3196 H4b2 13.2048 31.5725 9.7863 h1 2 APT 0.0400
   3197 H4b3 13.0218 33.2568 10.3368 h1 2 APT 0.0400
   3198 H4b4 14.7602 32.4315 9.8410 h1 2 APT 0.0400
   3199 C205 18.6679 31.6381 8.5139 c3 2 APT 0.5210
   3200 C206 18.9734 31.7145 10.0970 c3 2 APT 0.2280
   3201 C207 18.2048 31.7248 11.4746 c3 2 APT 0.2280
   3202 C208 19.0434 31.3937 12.7348 c3 2 APT 0.4210
   3203 N57 18.1120 31.2633 13.9252 n 2 APT -0.2600
   3204 H4b5 19.5363 32.7024 10.1903 hc 2 APT 0.0540
   3205 H4b6 19.7607 30.9082 10.2783 hc 2 APT 0.0540
   3206 H4b7 17.4466 30.8759 11.5170 hc 2 APT 0.0540
   3207 H4b8 17.6458 32.7096 11.6030 hc 2 APT 0.0540
   3208 H4b9 19.8274 32.1978 12.9274 hc 2 APT 0.0540
   3209 H4ba 19.5598 30.3875 12.5850 hc 2 APT 0.0540
   3210 H4bb 17.5814 32.2237 14.0925 hn 2 APT -0.3200
   3211 H4bc 18.6888 30.9957 14.8355 hn 2 APT -0.3200
   3212 Oad 19.4406 32.7518 7.9789 os 2 APT -0.4440
   3213 Oae 17.5135 30.8049 8.3561 os 2 APT -0.4440
   3214 C209 20.3185 31.6976 8.6047 c3 2 APT 0.1300
   3215 C20a 17.9104 30.1459 9.6520 c3 2 APT 0.1300
   3216 H4bd 21.2742 31.5483 8.0043 h1 2 APT 0.0400
   3217 H4be 20.5586 32.1297 9.6218 h1 2 APT 0.0400
   3218 H4bf 19.8718 30.6720 8.8222 h1 2 APT 0.0400
   3219 H4c0 17.4646 29.1096 9.7863 h1 2 APT 0.0400
   3220 H4c1 17.2823 30.7978 10.3272 h1 2 APT 0.0400
   3221 H4c2 19.0212 29.9726 9.8378 h1 2 APT 0.0400
   3222 C20b 22.9276 29.1833 8.5125 c3 2 APT 0.5210
   3223 C20c 23.2343 29.2618 10.0953 c3 2 APT 0.2280
   3224 C20d 22.4672 29.2771 11.4738 c3 2 APT 0.2280
   3225 C20e 23.3022 28.9398 12.7347 c3 2 APT 0.4210
   3226 N58 22.3702 28.8151 13.9254 n 2 APT -0.2600
   3227 H4c3 23.7981 30.2495 10.1867 hc 2 APT 0.0540
   3228 H4c4 24.0205 28.4545 10.2771 hc 2 APT 0.0540
   3229 H4c5 21.7064 28.4309 11.5186 hc 2 APT 0.0540
   3230 H4c6 21.9108 30.2636 11.6013 hc 2 APT 0.0540
   3231 H4c7 24.0920 29.7381 12.9277 hc 2 APT 0.0540
   3232 H4c8 23.8112 27.9298 12.5853 hc 2 APT 0.0540
   3233 H4c9 21.8415 29.7771 14.0899 hn 2 APT -0.3200
   3234 H4ca 22.9463 28.5474 14.8361 hn 2 APT -0.3200
   3235 Oaf 23.6980 30.2989 7.9774 os 2 APT -0.4440
   3236 Ob0 21.7695 28.3533 8.3614 os 2 APT -0.4440
   3237 C20f 24.5770 29.2456 8.6032 c3 2 APT 0.1300
   3238 C210 22.1621 27.6970 9.6598 c3 2 APT 0.1300
   3239 H4cb 25.5324 29.1005 8.0013 h1 2 APT 0.0400
   3240 H4cc 24.8197 29.6754 9.6207 h1 2 APT 0.0400
   3241 H4cd 24.1315 28.2190 8.8189 h1 2 APT 0.0400
   3242 H4ce 21.7138 26.6620 9.7960 h1 2 APT 0.0400
   3243 H4cf 21.5347 28.3533 10.3314 h1 2 APT 0.0400
   3244 H4d0 23.2721 27.5198 9.8470 h1 2 APT 0.0400
   3245 C211 27.1845 26.7220 8.5144 c3 2 APT 0.5210
   3246 C212 27.4852 26.8036 10.0982 c3 2 APT 0.2280
   3247 C213 26.7145 26.8147 11.4745 c3 2 APT 0.2280
   3248 C214 27.5494 26.4792 12.7369 c3 2 APT 0.4210
   3249 N59 26.6221 26.3563 13.9315 n 2 APT -0.2600
   3250 H4d1 28.0461 27.7927 10.1926 hc 2 APT 0.0540
   3251 H4d2 28.2725 25.9978 10.2818 hc 2 APT 0.0540
   3252 H4d3 25.9550 25.9672 11.5141 hc 2 APT 0.0540
   3253 H4d4 26.1561 27.7999 11.6027 hc 2 APT 0.0540
   3254 H4d5 28.3381 27.2787 12.9291 hc 2 APT 0.0540
   3255 H4d6 28.0607 25.4702 12.5879 hc 2 APT 0.0540
   3256 H4d7 26.0947 27.3189 14.0968 hn 2 APT -0.3200
   3257 H4d8 27.2022 26.0901 14.8402 hn 2 APT -0.3200
   3258 Ob1 27.9400 27.8500 7.9845 os 2 APT -0.4440
   3259 Ob2 26.0322 25.8866 8.3533 os 2 APT -0.4440
   3260 C215 28.8218 26.7979 8.6087 c3 2 APT 0.1300
   3261 C216 26.4183 25.2366 9.6567 c3 2 APT 0.1300
   3262 H4d9 29.7743 26.6515 8.0026 h1 2 APT 0.0400
   3263 H4da 29.0681 27.2288 9.6250 h1 2 APT 0.0400
   3264 H4db 28.3801 25.7699 8.8255 h1 2 APT 0.0400
   3265 H4dc 25.9711 24.2010 9.7925 h1 2 APT 0.0400
   3266 H4dd 25.7869 25.8943 10.3240 h1 2 APT 0.0400
   3267 H4de 27.5274 25.0616 9.8510 h1 2 APT 0.0400
   3268 C217 31.4280 24.2761 8.5117 c3 2 APT 0.5210
   3269 C218 31.7381 24.3506 10.0942 c3 2 APT 0.2280
   3270 C219 30.9731 24.3616 11.4740 c3 2 APT 0.2280
   3271 C21a 31.8102 24.0237 12.7344 c3 2 APT 0.4210
   3272 N5a 30.8838 23.9024 13.9298 n 2 APT -0.2600
   3273 H4df 32.3016 25.3384 10.1869 hc 2 APT 0.0540
   3274 H4e0 32.5255 23.5442 10.2747 hc 2 APT 0.0540
   3275 H4e1 30.2124 23.5155 11.5175 hc 2 APT 0.0540
   3276 H4e2 30.4160 25.3474 11.6035 hc 2 APT 0.0540
   3277 H4e3 32.6000 24.8222 12.9259 hc 2 APT 0.0540
   3278 H4e4 32.3195 23.0138 12.5850 hc 2 APT 0.0540
   3279 H4e5 30.3546 24.8644 14.0928 hn 2 APT -0.3200
   3280 H4e6 31.4630 23.6382 14.8396 hn 2 APT -0.3200
   3281 Ob3 32.2056 25.3907 7.9833 os 2 APT -0.4440
   3282 Ob4 30.2794 23.4319 8.3611 os 2 APT -0.4440
   3283 C21b 33.0815 24.3334 8.6069 c3 2 APT 0.1300
   3284 C21c 30.6735 22.7766 9.6593 c3 2 APT 0.1300
   3285 H4e7 34.0370 24.1864 8.0055 h1 2 APT 0.0400
   3286 H4e8 33.3252 24.7592 9.6261 h1 2 APT 0.0400
   3287 H4e9 32.6340 23.3073 8.8204 h1 2 APT 0.0400
   3288 H4ea 30.2260 21.7412 9.7957 h1 2 APT 0.0400
   3289 H4eb 30.0452 23.4326 10.3303 h1 2 APT 0.0400
   3290 H4ec 31.7839 22.6051 9.8486 h1 2 APT 0.0400
   3291 C21d 35.6967 21.8036 8.5119 c3 2 APT 0.5210
   3292 C21e 35.9977 21.8890 10.0959 c3 2 APT 0.2280
   3293 C21f 35.2302 21.9026 11.4740 c3 2 APT 0.2280
   3294 C220 36.0713 21.5737 12.7335 c3 2 APT 0.4210
   3295 N5b 35.1427 21.4470 13.9263 n 2 APT -0.2600
   3296 H4ed 36.5562 22.8799 10.1865 hc 2 APT 0.0540
   3297 H4ee 36.7869 21.0854 10.2806 hc 2 APT 0.0540
   3298 H4ef 34.4730 21.0532 11.5200 hc 2 APT 0.0540
   3299 H4f0 34.6694 22.8868 11.6000 hc 2 APT 0.0540
   3300 H4f1 36.8573 22.3766 12.9234 hc 2 APT 0.0540
   3301 H4f2 36.5851 20.5660 12.5848 hc 2 APT 0.0540
   3302 H4f3 34.6115 22.4075 14.0915 hn 2 APT -0.3200
   3303 H4f4 35.7190 21.1808 14.8373 hn 2 APT -0.3200
   3304 Ob5 36.4481 22.9345 7.9811 os 2 APT -0.4440
   3305 Ob6 34.5325 20.9829 8.3609 os 2 APT -0.4440
   3306 C221 37.3339 21.8847 8.6029 c3 2 APT 0.1300
   3307 C222 34.9302 20.3206 9.6557 c3 2 APT 0.1300
   3308 H4f5 38.2868 21.7400 7.9969 h1 2 APT 0.0400
   3309 H4f6 37.5791 22.3163 9.6190 h1 2 APT 0.0400
   3310 H4f7 36.8920 20.8567 8.8198 h1 2 APT 0.0400
   3311 H4f8 34.4811 19.2855 9.7890 h1 2 APT 0.0400
   3312 H4f9 34.3032 20.9725 10.3319 h1 2 APT 0.0400
   3313 H4fa 36.0409 20.1468 9.8429 h1 2 APT 0.0400
   3314 C223 40.0243 19.3586 8.5107 c3 2 APT 0.5210
   3315 C224 40.3317 19.4381 10.0880 c3 2 APT 0.2280
   3316 C225 39.5191 19.4558 11.4512 c3 2 APT 0.2280
   3317 C226 40.3266 19.1123 12.7288 c3 2 APT 0.4210
   3318 N5c 39.3923 18.9914 13.9192 n 2 APT -0.2600
   3319 H4fb 40.9296 20.4036 10.1822 hc 2 APT 0.0540
   3320 H4fc 41.0900 18.6059 10.2605 hc 2 APT 0.0540
   3321 H4fd 38.7541 18.6133 11.4982 hc 2 APT 0.0540
   3322 H4fe 38.9613 20.4427 11.5740 hc 2 APT 0.0540
   3323 H4ff 41.1183 19.9065 12.9289 hc 2 APT 0.0540
   3324 H500 40.8320 18.1001 12.5828 hc 2 APT 0.0540
   3325 H501 38.8660 19.9545 14.0847 hn 2 APT -0.3200
   3326 H502 39.9657 18.7211 14.8311 hn 2 APT -0.3200
   3327 Ob7 40.8342 20.5126 8.0804 os 2 APT -0.4440
   3328 Ob8 38.8198 18.5658 8.3729 os 2 APT -0.4440
   3329 C227 42.0207 19.7640 8.6411 c3 2 APT 0.1300
   3330 C228 39.1882 17.8755 9.6602 c3 2 APT 0.1300
   3331 H503 42.7804 19.5937 7.8119 h1 2 APT 0.0400
   3332 H504 42.4842 20.3435 9.5057 h1 2 APT 0.0400
   3333 H505 41.6930 18.7321 9.0050 h1 2 APT 0.0400
   3334 H506 38.7367 16.8399 9.7809 h1 2 APT 0.0400
   3335 H507 38.5546 18.5285 10.3285 h1 2 APT 0.0400
   3336 H508 40.2919 17.6931 9.8714 h1 2 APT 0.0400
   3337 C229 5.9741 43.9278 8.5071 c3 2 APT 0.5210
   3338 C22a 6.2910 43.9990 10.0844 c3 2 APT 0.2280
   3339 C22b 5.4841 44.0113 11.4520 c3 2 APT 0.2280
   3340 C22c 6.2880 43.6745 12.7348 c3 2 APT 0.4210
   3341 N5d 5.3509 43.5588 13.9244 n 2 APT -0.2600
   3342 H509 6.8905 44.9633 10.1816 hc 2 APT 0.0540
   3343 H50a 7.0496 43.1656 10.2502 hc 2 APT 0.0540
   3344 H50b 4.7193 43.1682 11.4948 hc 2 APT 0.0540
   3345 H50c 4.9244 44.9968 11.5742 hc 2 APT 0.0540
   3346 H50d 7.0785 44.4702 12.9339 hc 2 APT 0.0540
   3347 H50e 6.7963 42.6629 12.5942 hc 2 APT 0.0540
   3348 H50f 4.8276 44.5241 14.0869 hn 2 APT -0.3200
   3349 H510 5.9227 43.2898 14.8377 hn 2 APT -0.3200
   3350 Ob9 6.8050 45.0710 8.0806 os 2 APT -0.4440
   3351 Oba 4.7815 43.1112 8.3622 os 2 APT -0.4440
   3352 C22d 7.9879 44.3229 8.6489 c3 2 APT 0.1300
   3353 C22e 5.1446 42.4347 9.6566 c3 2 APT 0.1300
   3354 H511 8.7523 44.1533 7.8238 h1 2 APT 0.0400
   3355 H512 8.4468 44.9006 9.5172 h1 2 APT 0.0400
   3356 H513 7.6577 43.2902 9.0080 h1 2 APT 0.0400
   3357 H514 4.6928 41.4007 9.7862 h1 2 APT 0.0400
   3358 H515 4.5178 43.0985 10.3208 h1 2 APT 0.0400
   3359 H516 6.2494 42.2532 9.8645 h1 2 APT 0.0400
   3360 C22f 10.2399 41.4657 8.5113 c3 2 APT 0.5210
   3361 C230 10.5506 41.5427 10.0884 c3 2 APT 0.2280
   3362 C231 9.7364 41.5592 11.4510 c3 2 APT 0.2280
   3363 C232 10.5440 41.2212 12.7302 c3 2 APT 0.4210
   3364 N5e 9.6121 41.0955 13.9222 n 2 APT -0.2600
   3365 H517 11.1503 42.5068 10.1850 hc 2 APT 0.0540
   3366 H518 11.3074 40.7087 10.2595 hc 2 APT 0.0540
   3367 H519 8.9726 40.7154 11.4977 hc 2 APT 0.0540
   3368 H51a 9.1764 42.5450 11.5716 hc 2 APT 0.0540
   3369 H51b 11.3326 42.0187 12.9296 hc 2 APT 0.0540
   3370 H51c 11.0547 40.2115 12.5843 hc 2 APT 0.0540
   3371 H51d 9.0826 42.0565 14.0893 hn 2 APT -0.3200
   3372 H51e 10.1877 40.8266 14.8331 hn 2 APT -0.3200
   3373 Obb 11.0563 42.6167 8.0851 os 2 APT -0.4440
   3374 Obc 9.0359 40.6714 8.3728 os 2 APT -0.4440
   3375 C233 12.2402 41.8655 8.6487 c3 2 APT 0.1300
   3376 C234 9.4021 39.9820 9.6609 c3 2 APT 0.1300
   3377 H51f 13.0041 41.6989 7.8226 h1 2 APT 0.0400
   3378 H520 12.7006 42.4405 9.5179 h1 2 APT 0.0400
   3379 H521 11.9115 40.8315 9.0061 h1 2 APT 0.0400
   3380 H522 8.9475 38.9479 9.7822 h1 2 APT 0.0400
   3381 H523 8.7694 40.6376 10.3276 h1 2 APT 0.0400
   3382 H524 10.5058 39.7979 9.8710 h1 2 APT 0.0400
   3383 C235 14.4993 39.0077 8.5087 c3 2 APT 0.5210
   3384 C236 14.8074 39.0839 10.0863 c3 2 APT 0.2280
   3385 C237 13.9958 39.1029 11.4505 c3 2 APT 0.2280
   3386 C238 14.8006 38.7652 12.7319 c3 2 APT 0.4210
   3387 N5f 13.8658 38.6430 13.9223 n 2 APT -0.2600
   3388 H525 15.4044 40.0497 10.1816 hc 2 APT 0.0540
   3389 H526 15.5669 38.2524 10.2574 hc 2 APT 0.0540
   3390 H527 13.2304 38.2606 11.4965 hc 2 APT 0.0540
   3391 H528 13.4378 40.0897 11.5711 hc 2 APT 0.0540
   3392 H529 15.5896 39.5620 12.9319 hc 2 APT 0.0540
   3393 H52a 15.3104 37.7547 12.5892 hc 2 APT 0.0540
   3394 H52b 13.3410 39.6067 14.0894 hn 2 APT -0.3200
   3395 H52c 14.4395 38.3711 14.8335 hn 2 APT -0.3200
   3396 Obd 15.3174 40.1560 8.0783 os 2 APT -0.4440
   3397 Obe 13.2977 38.2109 8.3683 os 2 APT -0.4440
   3398 C239 16.5030 39.4127 8.6476 c3 2 APT 0.1300
   3399 C23a 13.6661 37.5232 9.6564 c3 2 APT 0.1300
   3400 H52d 17.2674 39.2441 7.8223 h1 2 APT 0.0400
   3401 H52e 16.9604 39.9937 9.5145 h1 2 APT 0.0400
   3402 H52f 16.1765 38.3797 9.0093 h1 2 APT 0.0400
   3403 H530 13.2122 36.4889 9.7784 h1 2 APT 0.0400
   3404 H531 13.0348 38.1783 10.3246 h1 2 APT 0.0400
   3405 H532 14.7704 37.3392 9.8641 h1 2 APT 0.0400
   3406 C23b 18.7507 36.5537 8.5080 c3 2 APT 0.5210
   3407 C23c 19.0593 36.6306 10.0861 c3 2 APT 0.2280
   3408 C23d 18.2449 36.6481 11.4491 c3 2 APT 0.2280
   3409 C23e 19.0476 36.3045 12.7305 c3 2 APT 0.4210
   3410 N60 18.1139 36.1750 13.9207 n 2 APT -0.2600
   3411 H533 19.6601 37.5939 10.1832 hc 2 APT 0.0540
   3412 H534 19.8162 35.7968 10.2579 hc 2 APT 0.0540
   3413 H535 17.4782 35.8066 11.4898 hc 2 APT 0.0540
   3414 H536 17.6874 37.6351 11.5716 hc 2 APT 0.0540
   3415 H537 19.8353 37.1017 12.9343 hc 2 APT 0.0540
   3416 H538 19.5596 35.2957 12.5838 hc 2 APT 0.0540
   3417 H539 17.5841 37.1357 14.0888 hn 2 APT -0.3200
   3418 H53a 18.6900 35.9062 14.8314 hn 2 APT -0.3200
   3419 Obf 19.5681 37.7014 8.0767 os 2 APT -0.4440
   3420 Oc0 17.5576 35.7457 8.3576 os 2 APT -0.4440
   3421 C23f 20.7530 36.9565 8.6457 c3 2 APT 0.1300
   3422 C240 17.9178 35.0690 9.6533 c3 2 APT 0.1300
   3423 H53b 21.5125 36.7786 7.8179 h1 2 APT 0.0400
   3424 H53c 21.2168 37.5428 9.5055 h1 2 APT 0.0400
   3425 H53d 20.4273 35.9265 9.0163 h1 2 APT 0.0400
   3426 H53e 17.4592 34.0376 9.7820 h1 2 APT 0.0400
   3427 H53f 17.2880 35.7329 10.3145 h1 2 APT 0.0400
   3428 H540 19.0215 34.8841 9.8635 h1 2 APT 0.0400
   3429 C241 23.0002 34.0999 8.5092 c3 2 APT 0.5210
   3430 C242 23.3144 34.1707 10.0859 c3 2 APT 0.2280
   3431 C243 22.5025 34.1922 11.4500 c3 2 APT 0.2280
   3432 C244 23.3056 33.8540 12.7325 c3 2 APT 0.4210
   3433 N61 22.3731 33.7254 13.9239 n 2 APT -0.2600
   3434 H541 23.9180 35.1322 10.1825 hc 2 APT 0.0540
   3435 H542 24.0687 33.3341 10.2554 hc 2 APT 0.0540
   3436 H543 21.7359 33.3508 11.4926 hc 2 APT 0.0540
   3437 H544 21.9460 35.1799 11.5701 hc 2 APT 0.0540
   3438 H545 24.0936 34.6513 12.9353 hc 2 APT 0.0540
   3439 H546 23.8168 32.8447 12.5867 hc 2 APT 0.0540
   3440 H547 21.8450 34.6868 14.0930 hn 2 APT -0.3200
   3441 H548 22.9477 33.4536 14.8347 hn 2 APT -0.3200
   3442 Oc1 23.8235 35.2443 8.0776 os 2 APT -0.4440
   3443 Oc2 21.8113 33.2846 8.3604 os 2 APT -0.4440
   3444 C245 25.0074 34.4931 8.6409 c3 2 APT 0.1300
   3445 C246 22.1679 32.6123 9.6596 c3 2 APT 0.1300
   3446 H549 25.7680 34.3199 7.8130 h1 2 APT 0.0400
   3447 H54a 25.4709 35.0723 9.5057 h1 2 APT 0.0400
   3448 H54b 24.6771 33.4622 9.0054 h1 2 APT 0.0400
   3449 H54c 21.7086 31.5816 9.7916 h1 2 APT 0.0400
   3450 H54d 21.5383 33.2799 10.3178 h1 2 APT 0.0400
   3451 H54e 23.2703 32.4239 9.8724 h1 2 APT 0.0400
   3452 C247 27.2621 31.6406 8.5110 c3 2 APT 0.5210
   3453 C248 27.5715 31.7199 10.0888 c3 2 APT 0.2280
   3454 C249 26.7593 31.7333 11.4532 c3 2 APT 0.2280
   3455 C24a 27.5645 31.3966 12.7350 c3 2 APT 0.4210
   3456 N62 26.6333 31.2725 13.9281 n 2 APT -0.2600
   3457 H54f 28.1685 32.6859 10.1840 hc 2 APT 0.0540
   3458 H550 28.3313 30.8886 10.2596 hc 2 APT 0.0540
   3459 H551 25.9966 30.8885 11.4980 hc 2 APT 0.0540
   3460 H552 26.1974 32.7179 11.5738 hc 2 APT 0.0540
   3461 H553 28.3530 32.1940 12.9349 hc 2 APT 0.0540
   3462 H554 28.0756 30.3869 12.5911 hc 2 APT 0.0540
   3463 H555 26.1014 32.2325 14.0937 hn 2 APT -0.3200
   3464 H556 27.2103 31.0073 14.8393 hn 2 APT -0.3200
   3465 Oc3 28.0737 32.7930 8.0810 os 2 APT -0.4440
   3466 Oc4 26.0600 30.8447 8.3713 os 2 APT -0.4440
   3467 C24b 29.2576 32.0418 8.6436 c3 2 APT 0.1300
   3468 C24c 26.4288 30.1575 9.6594 c3 2 APT 0.1300
   3469 H557 30.0198 31.8729 7.8164 h1 2 APT 0.0400
   3470 H558 29.7192 32.6177 9.5116 h1 2 APT 0.0400
   3471 H559 28.9281 31.0087 9.0028 h1 2 APT 0.0400
   3472 H55a 25.9751 29.1230 9.7809 h1 2 APT 0.0400
   3473 H55b 25.7964 30.8130 10.3264 h1 2 APT 0.0400
   3474 H55c 27.5335 29.9754 9.8666 h1 2 APT 0.0400
   3475 C24d 31.5128 29.1849 8.5079 c3 2 APT 0.5210
   3476 C24e 31.8214 29.2609 10.0854 c3 2 APT 0.2280
   3477 C24f 31.0110 29.2759 11.4502 c3 2 APT 0.2280
   3478 C250 31.8174 28.9387 12.7304 c3 2 APT 0.4210
   3479 N63 30.8832 28.8087 13.9202 n 2 APT -0.2600
   3480 H55d 32.4187 30.2265 10.1813 hc 2 APT 0.0540
   3481 H55e 32.5813 28.4296 10.2560 hc 2 APT 0.0540
   3482 H55f 30.2492 28.4302 11.4961 hc 2 APT 0.0540
   3483 H560 30.4485 30.2600 11.5713 hc 2 APT 0.0540
   3484 H561 32.6034 29.7379 12.9333 hc 2 APT 0.0540
   3485 H562 32.3302 27.9302 12.5844 hc 2 APT 0.0540
   3486 H563 30.3538 29.7696 14.0889 hn 2 APT -0.3200
   3487 H564 31.4590 28.5393 14.8308 hn 2 APT -0.3200
   3488 Oc5 32.3320 30.3345 8.0829 os 2 APT -0.4440
   3489 Oc6 30.3125 28.3862 8.3709 os 2 APT -0.4440
   3490 C251 33.5121 29.5787 8.6468 c3 2 APT 0.1300
   3491 C252 30.6791 27.7014 9.6611 c3 2 APT 0.1300
   3492 H565 34.2750 29.4098 7.8203 h1 2 APT 0.0400
   3493 H566 33.9737 30.1524 9.5163 h1 2 APT 0.0400
   3494 H567 33.1791 28.5456 9.0027 h1 2 APT 0.0400
   3495 H568 30.2215 26.6690 9.7849 h1 2 APT 0.0400
   3496 H569 30.0454 28.3593 10.3248 h1 2 APT 0.0400
   3497 H56a 31.7824 27.5155 9.8727 h1 2 APT 0.0400
   3498 C253 35.7646 26.7301 8.5070 c3 2 APT 0.5210
   3499 C254 36.0754 26.8004 10.0838 c3 2 APT 0.2280
   3500 C255 35.2657 26.8176 11.4489 c3 2 APT 0.2280
   3501 C256 36.0724 26.4774 12.7282 c3 2 APT 0.4210
   3502 N64 35.1384 26.3517 13.9183 n 2 APT -0.2600
   3503 H56b 36.6747 27.7646 10.1807 hc 2 APT 0.0540
   3504 H56c 36.8342 25.9677 10.2524 hc 2 APT 0.0540
   3505 H56d 34.4992 25.9763 11.4949 hc 2 APT 0.0540
   3506 H56e 34.7086 27.8047 11.5713 hc 2 APT 0.0540
   3507 H56f 36.8600 27.2751 12.9305 hc 2 APT 0.0540
   3508 H570 36.5832 25.4677 12.5831 hc 2 APT 0.0540
   3509 H571 34.6099 27.3135 14.0839 hn 2 APT -0.3200
   3510 H572 35.7135 26.0848 14.8302 hn 2 APT -0.3200
   3511 Oc7 36.5893 27.8773 8.0857 os 2 APT -0.4440
   3512 Oc8 34.5643 25.9311 8.3659 os 2 APT -0.4440
   3513 C257 37.7748 27.1277 8.6477 c3 2 APT 0.1300
   3514 C258 34.9333 25.2439 9.6545 c3 2 APT 0.1300
   3515 H573 38.5378 26.9596 7.8210 h1 2 APT 0.0400
   3516 H574 38.2350 27.7044 9.5160 h1 2 APT 0.0400
   3517 H575 37.4454 26.0946 9.0064 h1 2 APT 0.0400
   3518 H576 34.4790 24.2102 9.7800 h1 2 APT 0.0400
   3519 H577 34.3022 25.8995 10.3226 h1 2 APT 0.0400
   3520 H578 36.0372 25.0570 9.8614 h1 2 APT 0.0400
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 3699 3514 3519 1
 3700 3514 3520 1
.<TRIPOS>SUBSTRUCTURE
      1 SUR 1 **** 0 **** ****
      2 APT 1221 **** 0 **** ****


#REF:amberlist help "DOCK Amber Score Tetrahedrally Bonded Silicon"
MASS
Si 28.08
O 16.00

BOND
O -Si 314.1 1.61 zero force (distance from mol2 file)
O -c3 301.5 1.439 gaff c3-os
O -O 384.3 1.61 zero force (distance from mol2 file)

ANGLE
Si-O -Si 65.0 143.70 gaff Si -> c3 Vashishta et al -zero force
Si-O -c3 62.1 113.41 gaff c3-os-c3
c3-O -c3 64.0 122.65
O -Si-O 70.0 109.55 gaff Si -> c3 Vashishta et al -zero force
O -c3-O 70.0 109.55
O -c3-os 70.0 109.55
O -O -Si 65.6 103.00 gaff c3-os-o zero force
O -O -O 62.8 114.68 gaff o -os-o
O -c3-c3 67.7 109.43
O -Si-c3 67.7 109.43

DIHE
O -O -O -Si 1 1.0 0.0 1. gaff X-os-os-X
O -O -Si-O 1 1.0 0.0 1.
O -Si-O -Si 1 0.0 0.0 1. gaff Si -> c3 -I set PK to zero, so torsional force is zero
O -Si-c3-c3 6 0.000 0.000 2.000
O -Si-O -c3 1 1.4 180.0 1. gaff o-c-os-c3
O -c3-os-c3 1 1.4 180.0 1. gaff o-c-os-c3
Si-O -Si-O 1 0.0 0.0 1. -PK set to zero, see above
Si-O -c3-O 3 1.15 0.0 3 gaff X-c3-os-X
Si-O -c3-os 3 1.15 0.0 3
Si-O -c3-c3 3 1.15 0.0 3

IMPROPER
Si-c3-c3-c3 1.1 180.0 2.0

NONBON
Si 2.220 0.320 #DOCK vdw_AMBER_parm99.defn
O 1.6837 0.1700 same as os from gaff



          -------------------------------------------------------
          Amber 10 SANDER 2008
          -------------------------------------------------------

| Run on 12/08/2009 at 11:35:44
  [-O]verwriting output

File Assignments:
| MDIN: min1.in
| MDOUT: csurcnwmn1.out
|INPCRD: csurcnw.inpcrd
| PARM: csurcnw.prmtop
|RESTRT: csurcnwmn1.rst
| REFC: csurcnw.inpcrd
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip

|INPTRA: inptraj
|
 
 Here is the input file:
 
System minimization -fixed Surface and functional groups
                                                                               
 &cntrl
  imin = 1,
  maxcyc = 1000,
  ncyc = 500,
  ntf = 2,
  ntc = 2,
  ntb = 1,
  ntr = 1,
  iwrap = 1,
  cut = 12
 /
Hold the Surface-APTMS fixed
40.0
RES 1 2
END
END
                                                                               

--------------------------------------------------------------------------------
   1. RESOURCE USE:
--------------------------------------------------------------------------------

| Flags: MPI
 getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read

| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 20.068
| New format PARM file being parsed.
| Version = 1.000 Date = 12/07/09 Time = 14:46:09
 NATOM = 20959 NTYPES = 9 NBONH = 18839 MBONA = 2300
 NTHETH = 3000 MTHETA = 3620 NPHIH = 3500 MPHIA = 5540
 NHPARM = 0 NPARM = 0 NNB = 42032 NRES = 5815
 NBONA = 2300 NTHETA = 3620 NPHIA = 5540 NUMBND = 11
 NUMANG = 19 NPTRA = 18 NATYP = 10 NPHB = 1
 IFBOX = 1 NMXRS = 2300 IFCAP = 0 NEXTRA = 0
 NCOPY = 0


| Memory Use Allocated
| Real 1488109
| Hollerith 131571
| Integer 683194
| Max Pairs 1597541
| nblistReal 251508
| nblist Int 677245
| Total 25659 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals

     BOX TYPE: RECTILINEAR

--------------------------------------------------------------------------------
   2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------

SUR

General flags:
     imin = 1, nmropt = 0

Nature and format of input:
     ntx = 1, irest = 0, ntrx = 1

Nature and format of output:
     ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500
     iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 0
     ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0

Potential function:
     ntf = 2, ntb = 1, igb = 0, nsnb = 25
     ipol = 0, gbsa = 0, iesp = 0
     dielc = 1.00000, cut = 12.00000, intdiel = 1.00000
     scnb = 2.00000, scee = 1.20000

Frozen or restrained atoms:
     ibelly = 0, ntr = 1

Energy minimization:
     maxcyc = 1000, ncyc = 500, ntmin = 1
     dx0 = 0.01000, drms = 0.00010

SHAKE:
     ntc = 2, jfastw = 0
     tol = 0.00001

Ewald parameters:
     verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
     vdwmeth = 1, eedmeth = 1, netfrc = 0
     Box X = 69.814 Box Y = 98.441 Box Z = 40.136
     Alpha = 90.000 Beta = 90.000 Gamma = 90.000
     NFFT1 = 72 NFFT2 = 100 NFFT3 = 40
     Cutoff= 12.000 Tol =0.100E-04
     Ewald Coefficient = 0.22664
     Interpolation order = 4

| MPI Timing options:
| profile_mpi = 0

    LOADING THE CONSTRAINED ATOMS AS GROUPS


   5. REFERENCE ATOM COORDINATES

  SUR
    ----- READING GROUP 1; TITLE:
 Hold the Surface-APTMS fixed

     GROUP 1 HAS HARMONIC CONSTRAINTS 40.00000
 GRP 1 RES 1 TO 2
      Number of atoms in this group = 3520
    ----- END OF GROUP READ -----

--------------------------------------------------------------------------------
   3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

SUR
 begin time read from input coords = 0.000 ps

 Number of triangulated 3-point waters found: 5813
| Atom division among processors:
| 0 3520 3520 3928 5236 6547 7855 9163
| 10474 11782 13090 14401 15709 17017 18328 19636
| 20959

     Sum of charges from parm topology file = 0.00000000
     Forcing neutrality...
| Running AMBER/MPI version on 16 nodes


--------------------------------------------------------------------------------
   4. RESULTS
--------------------------------------------------------------------------------

 ---------------------------------------------------
 APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
 using 5000.0 points per unit in tabled values
 TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.7967E-11 at 2.716640
 ---------------------------------------------------
| Local SIZE OF NONBOND LIST = 875815
| TOTAL SIZE OF NONBOND LIST = 9266687
***** Processor 0
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
 In this slab, Atoms found: 4251 Allocated: 4191



   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 1.2858E+05 3.7305E+02 4.8973E+03 H507 3335

 BOND = 5242.6357 ANGLE = 26720.1614 DIHED = 2963.6446
 VDWAALS = 170419.4332 EEL = 100757.8615 HBOND = 0.0000
 1-4 VDW = 41425.2882 1-4 EEL = -219114.4585 RESTRAINT = 167.4382
 EAMBER = 128414.5660


   NSTEP ENERGY RMS GMAX NAME NUMBER
     50 -6.7839E+04 1.4281E+01 9.4877E+01 H30c 2504

 BOND = 8473.1177 ANGLE = 22324.8427 DIHED = 2884.2829
 VDWAALS = 11696.4636 EEL = 89972.0206 HBOND = 0.0000
 1-4 VDW = 4836.8995 1-4 EEL = -222236.9301 RESTRAINT = 14210.2613
 EAMBER = -82049.3033


   NSTEP ENERGY RMS GMAX NAME NUMBER
    100 -6.8368E+04 1.3571E+01 1.0973E+02 H30c 2504

 BOND = 7904.9762 ANGLE = 21534.6227 DIHED = 2855.1645
 VDWAALS = 10735.7654 EEL = 90751.1159 HBOND = 0.0000
 1-4 VDW = 4667.1939 1-4 EEL = -222585.5885 RESTRAINT = 15768.7439
 EAMBER = -84136.7498


   NSTEP ENERGY RMS GMAX NAME NUMBER
    150 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9677 ANGLE = 21534.6148 DIHED = 2855.1646
 VDWAALS = 10735.7588 EEL = 90751.1329 HBOND = 0.0000
 1-4 VDW = 4667.1912 1-4 EEL = -222585.5919 RESTRAINT = 15768.7617
 EAMBER = -84136.7617


   NSTEP ENERGY RMS GMAX NAME NUMBER
    200 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9599 ANGLE = 21534.6077 DIHED = 2855.1647
 VDWAALS = 10735.7446 EEL = 90751.1451 HBOND = 0.0000
 1-4 VDW = 4667.1899 1-4 EEL = -222585.5942 RESTRAINT = 15768.7814
 EAMBER = -84136.7824


   NSTEP ENERGY RMS GMAX NAME NUMBER
    250 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9515 ANGLE = 21534.6000 DIHED = 2855.1647
 VDWAALS = 10735.7413 EEL = 90751.1597 HBOND = 0.0000
 1-4 VDW = 4667.1873 1-4 EEL = -222585.5973 RESTRAINT = 15768.7953
 EAMBER = -84136.7929


   NSTEP ENERGY RMS GMAX NAME NUMBER
    300 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9425 ANGLE = 21534.5910 DIHED = 2855.1648
 VDWAALS = 10735.7252 EEL = 90751.1734 HBOND = 0.0000
 1-4 VDW = 4667.1855 1-4 EEL = -222585.6005 RESTRAINT = 15768.8192
 EAMBER = -84136.8181


   NSTEP ENERGY RMS GMAX NAME NUMBER
    350 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9325 ANGLE = 21534.5815 DIHED = 2855.1649
 VDWAALS = 10735.7196 EEL = 90751.1912 HBOND = 0.0000
 1-4 VDW = 4667.1827 1-4 EEL = -222585.6040 RESTRAINT = 15768.8405
 EAMBER = -84136.8316


   NSTEP ENERGY RMS GMAX NAME NUMBER
    400 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9265 ANGLE = 21534.5756 DIHED = 2855.1650
 VDWAALS = 10735.7124 EEL = 90751.2012 HBOND = 0.0000
 1-4 VDW = 4667.1806 1-4 EEL = -222585.6061 RESTRAINT = 15768.8536
 EAMBER = -84136.8447


   NSTEP ENERGY RMS GMAX NAME NUMBER
    450 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9146 ANGLE = 21534.5640 DIHED = 2855.1651
 VDWAALS = 10735.7035 EEL = 90751.2224 HBOND = 0.0000
 1-4 VDW = 4667.1776 1-4 EEL = -222585.6103 RESTRAINT = 15768.8820
 EAMBER = -84136.8631


   NSTEP ENERGY RMS GMAX NAME NUMBER
    500 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9071 ANGLE = 21534.5563 DIHED = 2855.1652
 VDWAALS = 10735.6951 EEL = 90751.2407 HBOND = 0.0000
 1-4 VDW = 4667.1751 1-4 EEL = -222585.6132 RESTRAINT = 15768.8990
 EAMBER = -84136.8737

     .... RESTARTED DUE TO LINMIN FAILURE ...


   NSTEP ENERGY RMS GMAX NAME NUMBER
    550 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9061 ANGLE = 21534.5551 DIHED = 2855.1652
 VDWAALS = 10735.6894 EEL = 90751.2427 HBOND = 0.0000
 1-4 VDW = 4667.1757 1-4 EEL = -222585.6136 RESTRAINT = 15768.9018
 EAMBER = -84136.8793


   NSTEP ENERGY RMS GMAX NAME NUMBER
    600 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.9042 ANGLE = 21534.5532 DIHED = 2855.1652
 VDWAALS = 10735.6875 EEL = 90751.2461 HBOND = 0.0000
 1-4 VDW = 4667.1752 1-4 EEL = -222585.6143 RESTRAINT = 15768.9065
 EAMBER = -84136.8830

     .... RESTARTED DUE TO LINMIN FAILURE ...


   NSTEP ENERGY RMS GMAX NAME NUMBER
    650 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8885 ANGLE = 21534.5381 DIHED = 2855.1653
 VDWAALS = 10735.6704 EEL = 90751.2719 HBOND = 0.0000
 1-4 VDW = 4667.1728 1-4 EEL = -222585.6197 RESTRAINT = 15768.9473
 EAMBER = -84136.9127


   NSTEP ENERGY RMS GMAX NAME NUMBER
    700 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8824 ANGLE = 21534.5323 DIHED = 2855.1654
 VDWAALS = 10735.6647 EEL = 90751.2839 HBOND = 0.0000
 1-4 VDW = 4667.1706 1-4 EEL = -222585.6218 RESTRAINT = 15768.9549
 EAMBER = -84136.9225


   NSTEP ENERGY RMS GMAX NAME NUMBER
    750 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8780 ANGLE = 21534.5278 DIHED = 2855.1654
 VDWAALS = 10735.6658 EEL = 90751.2929 HBOND = 0.0000
 1-4 VDW = 4667.1674 1-4 EEL = -222585.6236 RESTRAINT = 15768.9646
 EAMBER = -84136.9262


   NSTEP ENERGY RMS GMAX NAME NUMBER
    800 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8731 ANGLE = 21534.5223 DIHED = 2855.1655
 VDWAALS = 10735.6483 EEL = 90751.3017 HBOND = 0.0000
 1-4 VDW = 4667.1684 1-4 EEL = -222585.6253 RESTRAINT = 15768.9794
 EAMBER = -84136.9460


   NSTEP ENERGY RMS GMAX NAME NUMBER
    850 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8679 ANGLE = 21534.5181 DIHED = 2855.1655
 VDWAALS = 10735.6523 EEL = 90751.3105 HBOND = 0.0000
 1-4 VDW = 4667.1656 1-4 EEL = -222585.6269 RESTRAINT = 15768.9873
 EAMBER = -84136.9471


   NSTEP ENERGY RMS GMAX NAME NUMBER
    900 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8651 ANGLE = 21534.5153 DIHED = 2855.1655
 VDWAALS = 10735.6434 EEL = 90751.3157 HBOND = 0.0000
 1-4 VDW = 4667.1663 1-4 EEL = -222585.6278 RESTRAINT = 15768.9964
 EAMBER = -84136.9565


   NSTEP ENERGY RMS GMAX NAME NUMBER
    950 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8574 ANGLE = 21534.5077 DIHED = 2855.1656
 VDWAALS = 10735.6378 EEL = 90751.3290 HBOND = 0.0000
 1-4 VDW = 4667.1632 1-4 EEL = -222585.6307 RESTRAINT = 15769.0119
 EAMBER = -84136.9701


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1000 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8525 ANGLE = 21534.5030 DIHED = 2855.1656
 VDWAALS = 10735.6351 EEL = 90751.3387 HBOND = 0.0000
 1-4 VDW = 4667.1615 1-4 EEL = -222585.6325 RESTRAINT = 15769.0234
 EAMBER = -84136.9761


  Maximum number of minimization cycles reached.


                    FINAL RESULTS



   NSTEP ENERGY RMS GMAX NAME NUMBER
   1000 -6.8368E+04 1.3571E+01 1.0974E+02 H30c 2504

 BOND = 7904.8525 ANGLE = 21534.5030 DIHED = 2855.1656
 VDWAALS = 10735.6351 EEL = 90751.3387 HBOND = 0.0000
 1-4 VDW = 4667.1615 1-4 EEL = -222585.6325 RESTRAINT = 15769.0234
 EAMBER = -84136.9761

--------------------------------------------------------------------------------
   5. TIMINGS
--------------------------------------------------------------------------------

| Read coords time 0.02 ( 0.03% of Total)
| Fast Water setup 0.01 ( 0.01% of Total)
| Build the list 0.20 (16.91% of List )
| Other 0.96 (83.09% of List )
| List time 1.16 ( 2.02% of Nonbo)
| Short_ene time 39.43 (93.02% of Direc)
| Other 2.96 ( 6.98% of Direc)
| Direct Ewald time 42.39 (75.67% of Ewald)
| Adjust Ewald time 0.24 ( 0.43% of Ewald)
| Self Ewald time 0.01 ( 0.02% of Ewald)
| Fill Bspline coeffs 1.74 (17.25% of Recip)
| Fill charge grid 0.85 ( 8.46% of Recip)
| Scalar sum 1.07 (10.62% of Recip)
| Grad sum 1.30 (12.90% of Recip)
| FFT back comm time 3.69 (72.38% of FFT t)
| Other 1.41 (27.62% of FFT t)
| FFT time 5.10 (50.42% of Recip)
| Other 0.03 ( 0.34% of Recip)
| Recip Ewald time 10.11 (18.04% of Ewald)
| Force Adjust 1.86 ( 3.32% of Ewald)
| Virial junk 1.23 ( 2.19% of Ewald)
| Start sycnronization 0.00 ( 0.01% of Ewald)
| Other 0.19 ( 0.34% of Ewald)
| Ewald time 56.02 (97.96% of Nonbo)
| Other 0.00 ( 0.01% of Nonbo)
| Nonbond force 57.18 (88.88% of Force)
| Bond/Angle/Dihedral 0.32 ( 0.49% of Force)
| FRC Collect time 4.61 ( 7.16% of Force)
| Other 2.23 ( 3.47% of Force)
| Force time 64.34 (100.0% of Runmd)
| Runmd Time 64.34 (94.00% of Total)
| Other 4.07 ( 5.95% of Total)
| Total time 68.44 (100.0% of ALL )

| Highest rstack allocated: 200970
| Highest istack allocated: 5668
| Job began at 11:35:44.577 on 12/08/2009
| Setup done at 11:35:45.637 on 12/08/2009
| Run done at 11:36:53.058 on 12/08/2009
| wallclock() was called 44012 times



          -------------------------------------------------------
          Amber 10 SANDER 2008
          -------------------------------------------------------

| Run on 12/08/2009 at 11:36:54
  [-O]verwriting output

File Assignments:
| MDIN: min2.in
| MDOUT: csurcnwmn2.out
|INPCRD: csurcnwmn1.rst
| PARM: csurcnw.prmtop
|RESTRT: csurcnwmn2.rst
| REFC: csurcnw.inpcrd
| MDVEL: mdvel
| MDEN: mden
| MDCRD: mdcrd
|MDINFO: mdinfo
|INPDIP: inpdip
|RSTDIP: rstdip

|INPTRA: inptraj
|
 
 Here is the input file:
 
System minimization -fixed surface
                                                                               
 &cntrl
  imin = 1,
  maxcyc = 20000,
  ncyc = 10000,
  ntb = 1,
  ntr = 1,
  iwrap = 1,
  cut = 12
 /
Hold Surface fixed
40.0
RES 1 1
END
END

--------------------------------------------------------------------------------
   1. RESOURCE USE:
--------------------------------------------------------------------------------

| Flags: MPI
 getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read

| peek_ewald_inpcrd: Box info found
|Largest sphere to fit in unit cell has radius = 20.068
| New format PARM file being parsed.
| Version = 1.000 Date = 12/07/09 Time = 14:46:09
 NATOM = 20959 NTYPES = 9 NBONH = 18839 MBONA = 2300
 NTHETH = 3000 MTHETA = 3620 NPHIH = 3500 MPHIA = 5540
 NHPARM = 0 NPARM = 0 NNB = 42032 NRES = 5815
 NBONA = 2300 NTHETA = 3620 NPHIA = 5540 NUMBND = 11
 NUMANG = 19 NPTRA = 18 NATYP = 10 NPHB = 1
 IFBOX = 1 NMXRS = 2300 IFCAP = 0 NEXTRA = 0
 NCOPY = 0


| Memory Use Allocated
| Real 1488109
| Hollerith 131571
| Integer 683194
| Max Pairs 1597541
| nblistReal 251508
| nblist Int 677245
| Total 25659 kbytes
| Duplicated 0 dihedrals
| Duplicated 0 dihedrals

     BOX TYPE: RECTILINEAR

--------------------------------------------------------------------------------
   2. CONTROL DATA FOR THE RUN
--------------------------------------------------------------------------------

SUR

General flags:
     imin = 1, nmropt = 0

Nature and format of input:
     ntx = 1, irest = 0, ntrx = 1

Nature and format of output:
     ntxo = 1, ntpr = 50, ntrx = 1, ntwr = 500
     iwrap = 1, ntwx = 0, ntwv = 0, ntwe = 0
     ioutfm = 0, ntwprt = 0, idecomp = 0, rbornstat= 0

Potential function:
     ntf = 1, ntb = 1, igb = 0, nsnb = 25
     ipol = 0, gbsa = 0, iesp = 0
     dielc = 1.00000, cut = 12.00000, intdiel = 1.00000
     scnb = 2.00000, scee = 1.20000

Frozen or restrained atoms:
     ibelly = 0, ntr = 1

Energy minimization:
     maxcyc = 20000, ncyc = 10000, ntmin = 1
     dx0 = 0.01000, drms = 0.00010

Ewald parameters:
     verbose = 0, ew_type = 0, nbflag = 1, use_pme = 1
     vdwmeth = 1, eedmeth = 1, netfrc = 0
     Box X = 69.814 Box Y = 98.441 Box Z = 40.136
     Alpha = 90.000 Beta = 90.000 Gamma = 90.000
     NFFT1 = 72 NFFT2 = 100 NFFT3 = 40
     Cutoff= 12.000 Tol =0.100E-04
     Ewald Coefficient = 0.22664
     Interpolation order = 4

| MPI Timing options:
| profile_mpi = 0

    LOADING THE CONSTRAINED ATOMS AS GROUPS


   5. REFERENCE ATOM COORDINATES

  SUR
    ----- READING GROUP 1; TITLE:
 Hold Surface fixed

     GROUP 1 HAS HARMONIC CONSTRAINTS 40.00000
 GRP 1 RES 1 TO 1
      Number of atoms in this group = 1220
    ----- END OF GROUP READ -----

--------------------------------------------------------------------------------
   3. ATOMIC COORDINATES AND VELOCITIES
--------------------------------------------------------------------------------

SUR
 begin time read from input coords = 0.000 ps

 Number of triangulated 3-point waters found: 5813
| Atom division among processors:
| 0 3520 3520 3928 5236 6547 7855 9163
| 10474 11782 13090 14401 15709 17017 18328 19636
| 20959

     Sum of charges from parm topology file = 0.00000000
     Forcing neutrality...
| Running AMBER/MPI version on 16 nodes


--------------------------------------------------------------------------------
   4. RESULTS
--------------------------------------------------------------------------------

 ---------------------------------------------------
 APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION
 using 5000.0 points per unit in tabled values
 TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff
| CHECK switch(x): max rel err = 0.2738E-14 at 2.422500
| CHECK d/dx switch(x): max rel err = 0.7967E-11 at 2.716640
 ---------------------------------------------------
| Local SIZE OF NONBOND LIST = 860972
| TOTAL SIZE OF NONBOND LIST = 9275942
***** Processor 0
***** System must be very inhomogeneous.
***** Readjusting recip sizes.
 In this slab, Atoms found: 4271 Allocated: 4191



   NSTEP ENERGY RMS GMAX NAME NUMBER
      1 -7.9515E+04 1.2710E+01 1.4473E+02 H202 2067

 BOND = 7904.8527 ANGLE = 21534.5030 DIHED = 2855.1656
 VDWAALS = 10735.6351 EEL = 90751.3387 HBOND = 0.0000
 1-4 VDW = 4667.1615 1-4 EEL = -222585.6326 RESTRAINT = 4621.9738
 EAMBER = -84136.9761


   NSTEP ENERGY RMS GMAX NAME NUMBER
     50 -1.0321E+05 6.7207E+00 7.7667E+01 H1 10224

 BOND = 9630.4396 ANGLE = 16815.0734 DIHED = 2912.2742
 VDWAALS = 6489.8935 EEL = 75938.8834 HBOND = 0.0000
 1-4 VDW = 2827.2868 1-4 EEL = -222795.8915 RESTRAINT = 4968.7769
 EAMBER = -108182.0406


   NSTEP ENERGY RMS GMAX NAME NUMBER
    100 -1.1332E+05 2.4854E+00 3.6272E+01 H21e 2113

 BOND = 7857.2943 ANGLE = 14452.0648 DIHED = 2939.9184
 VDWAALS = 6604.6700 EEL = 70845.9274 HBOND = 0.0000
 1-4 VDW = 2022.9938 1-4 EEL = -222988.8017 RESTRAINT = 4946.5695
 EAMBER = -118265.9329


   NSTEP ENERGY RMS GMAX NAME NUMBER
    150 -1.1897E+05 5.9188E+00 7.1170E+01 H2 10945

 BOND = 7117.2083 ANGLE = 13226.9462 DIHED = 2987.5711
 VDWAALS = 6983.1959 EEL = 67391.7346 HBOND = 0.0000
 1-4 VDW = 1595.1966 1-4 EEL = -223103.6277 RESTRAINT = 4831.3348
 EAMBER = -123801.7749


   NSTEP ENERGY RMS GMAX NAME NUMBER
    200 -1.2257E+05 3.4255E+00 4.0101E+01 H1 15555

 BOND = 7400.2300 ANGLE = 12675.8644 DIHED = 3023.8501
 VDWAALS = 7530.7346 EEL = 63786.8844 HBOND = 0.0000
 1-4 VDW = 1445.1106 1-4 EEL = -223202.6593 RESTRAINT = 4773.0039
 EAMBER = -127339.9852


   NSTEP ENERGY RMS GMAX NAME NUMBER
    250 -1.2529E+05 1.0425E+00 1.5112E+01 H2c6 2389

 BOND = 6749.6895 ANGLE = 12218.8656 DIHED = 3061.9436
 VDWAALS = 7980.5881 EEL = 61860.9746 HBOND = 0.0000
 1-4 VDW = 1366.8394 1-4 EEL = -223285.9681 RESTRAINT = 4753.2192
 EAMBER = -130047.0673


   NSTEP ENERGY RMS GMAX NAME NUMBER
    300 -1.2746E+05 2.9609E+00 3.6088E+01 H1 15555

 BOND = 6403.5413 ANGLE = 11814.1188 DIHED = 3087.7179
 VDWAALS = 8396.9264 EEL = 60151.6449 HBOND = 0.0000
 1-4 VDW = 1318.2755 1-4 EEL = -223355.9366 RESTRAINT = 4722.1704
 EAMBER = -132183.7119


   NSTEP ENERGY RMS GMAX NAME NUMBER
    350 -1.2944E+05 8.9722E-01 1.4556E+01 O2fd 1011

 BOND = 6636.5965 ANGLE = 11381.2261 DIHED = 3105.5393
 VDWAALS = 8778.0494 EEL = 58071.2129 HBOND = 0.0000
 1-4 VDW = 1268.3941 1-4 EEL = -223387.7005 RESTRAINT = 4701.8894
 EAMBER = -134146.6822


   NSTEP ENERGY RMS GMAX NAME NUMBER
    400 -1.3109E+05 2.5296E+00 3.0532E+01 H2 11116

 BOND = 6927.1341 ANGLE = 11005.7657 DIHED = 3103.6125
 VDWAALS = 9118.6764 EEL = 56266.6019 HBOND = 0.0000
 1-4 VDW = 1220.5084 1-4 EEL = -223420.3463 RESTRAINT = 4687.3355
 EAMBER = -135778.0473


   NSTEP ENERGY RMS GMAX NAME NUMBER
    450 -1.3254E+05 7.5943E-01 1.1463E+01 O1dd 627

 BOND = 6506.4480 ANGLE = 10723.2090 DIHED = 3096.8561
 VDWAALS = 9420.0986 EEL = 55317.1025 HBOND = 0.0000
 1-4 VDW = 1184.0032 1-4 EEL = -223464.8328 RESTRAINT = 4678.9469
 EAMBER = -137217.1153


   NSTEP ENERGY RMS GMAX NAME NUMBER
    500 -1.3369E+05 2.1765E+00 2.5636E+01 H2 11116

 BOND = 6291.4184 ANGLE = 10515.1961 DIHED = 3084.8640
 VDWAALS = 9710.9101 EEL = 54397.1183 HBOND = 0.0000
 1-4 VDW = 1161.0259 1-4 EEL = -223524.3786 RESTRAINT = 4676.9522
 EAMBER = -138363.8458


   NSTEP ENERGY RMS GMAX NAME NUMBER
    550 -1.3474E+05 6.5526E-01 8.7584E+00 H33a 2577

 BOND = 6566.7068 ANGLE = 10342.8986 DIHED = 3071.6656
 VDWAALS = 9977.7849 EEL = 53061.6881 HBOND = 0.0000
 1-4 VDW = 1141.4472 1-4 EEL = -223576.1614 RESTRAINT = 4676.7024
 EAMBER = -139413.9701


   NSTEP ENERGY RMS GMAX NAME NUMBER
    600 -1.3563E+05 1.8529E+00 2.0047E+01 H2 15619

 BOND = 6825.1490 ANGLE = 10186.3625 DIHED = 3054.9366
 VDWAALS = 10226.1408 EEL = 51898.2194 HBOND = 0.0000
 1-4 VDW = 1121.4762 1-4 EEL = -223618.2323 RESTRAINT = 4676.8965
 EAMBER = -140305.9480


   NSTEP ENERGY RMS GMAX NAME NUMBER
    650 -1.3649E+05 5.9068E-01 1.5344E+01 H159 1790

 BOND = 6544.1615 ANGLE = 10045.0575 DIHED = 3037.5286
 VDWAALS = 10450.7575 EEL = 51307.6318 HBOND = 0.0000
 1-4 VDW = 1098.5661 1-4 EEL = -223647.9414 RESTRAINT = 4677.0244
 EAMBER = -141164.2384


   NSTEP ENERGY RMS GMAX NAME NUMBER
    700 -1.1815E+06 1.3899E+08 1.9264E+10 H1 17484

 BOND = 6676.8792 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1562 EEL = -993865.3914 HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = -1186146.3696


   NSTEP ENERGY RMS GMAX NAME NUMBER
    750 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
    800 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
    850 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
    900 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
    950 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1000 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1050 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1100 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1150 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1200 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1250 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1300 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1350 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1400 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1450 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1500 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1550 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1600 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1650 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1700 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1750 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1800 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1850 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1900 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   1950 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2000 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2050 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2100 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2150 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2200 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2250 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2300 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2350 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2400 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2450 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2500 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2550 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2600 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2650 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2700 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2750 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2800 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2850 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2900 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   2950 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3000 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3050 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3100 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3150 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3200 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3250 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3300 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3350 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3400 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3450 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3500 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3550 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3600 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3650 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3700 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3750 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3800 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3850 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3900 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   3950 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4000 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4050 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4100 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4150 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4200 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4250 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4300 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4350 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4400 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4450 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4500 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4550 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4600 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4650 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4700 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4750 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4800 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4850 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4900 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   4950 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5000 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5050 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5100 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5150 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5200 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5250 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5300 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5350 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5400 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5450 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5500 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5550 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5600 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5650 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5700 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5750 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5800 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5850 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5900 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   5950 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6000 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6050 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6100 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6150 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6200 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6250 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6300 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6350 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6400 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6450 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6500 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6550 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6600 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6650 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6700 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6750 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6800 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6850 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6900 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   6950 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7000 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7050 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7100 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7150 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7200 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7250 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7300 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7350 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7400 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7450 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7500 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7550 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7600 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7650 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7700 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7750 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7800 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7850 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7900 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   7950 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8000 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8050 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8100 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8150 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8200 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8250 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8300 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8350 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8400 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8450 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8500 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8550 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8600 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8650 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8700 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8750 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8800 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8850 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8900 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   8950 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9000 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9050 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9100 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9150 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9200 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9250 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9300 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9350 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9400 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9450 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9500 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9550 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9600 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9650 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9700 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9750 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9800 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9850 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9900 -4.9358E+07 3.0838E+11 4.2742E+13 H36c 2659

 BOND = 6676.8950 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
   9950 -7.9186E+07 7.9538E+11 1.1024E+14 H36c 2659

 BOND = 6676.8949 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1656 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


   NSTEP ENERGY RMS GMAX NAME NUMBER
  10000 -1.8872E+07 4.4679E+10 6.1925E+12 H36c 2659

 BOND = 6676.8955 ANGLE = 10001.7369 DIHED = 3032.5522
 VDWAALS = 10573.1660 EEL = ************* HBOND = 0.0000
 1-4 VDW = 1090.1171 1-4 EEL = -223655.4199 RESTRAINT = 4677.4457
 EAMBER = *************


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Received on Tue Dec 08 2009 - 11:00:02 PST