@MOLECULE 00000001 25 25 1 0 0 SMALL NO_CHARGES **** Generated from the CSD @ATOM 1 N -2.0490 -0.1590 -0.1050 N.3 1 LIG1 -0.047 2 C -0.9920 0.0810 -0.8880 C.2 1 LIG1 -0.059 3 C -1.8180 0.4210 1.1270 C.2 1 LIG1 -0.127 4 C -0.5940 1.0150 1.0660 C.2 1 LIG1 -0.124 5 N -0.0930 0.7900 -0.2010 N.3 1 LIG1 0.0081 6 H -0.8840 -0.2450 -1.9090 H 1 LIG1 0.188 7 H -0.0510 1.5720 1.8090 H 1 LIG1 0.185 8 H -2.5330 0.3660 1.9300 H 1 LIG1 0.187 9 C -3.2570 -0.9050 -0.4900 C.3 1 LIG1 -0.215 10 H -4.1250 -0.2500 -0.4230 H 1 LIG1 0.211 11 H -3.3820 -1.7600 0.1730 H 1 LIG1 0.210 12 H -3.1450 -1.2540 -1.5140 H 1 LIG1 0.179 13 C 1.2160 1.2660 -0.7170 C.3 1 LIG1 -0.267 14 C 2.4370 0.6860 0.0030 C.3 1 LIG1 -0.190 15 C 2.7340 -0.8060 -0.2270 C.3 1 LIG1 -0.205 16 C 1.8730 -1.7930 0.5730 C.3 1 LIG1 -0.480 17 H 1.2360 1.0160 -1.7800 H 1 LIG1 0.170 18 H 1.2030 2.3550 -0.6340 H 1 LIG1 0.2070 19 H 2.3720 0.9000 1.0760 H 1 LIG1 0.1550 20 H 3.2840 1.2750 -0.3630 H 1 LIG1 0.1830 21 H 2.6670 -1.0290 -1.2990 H 1 LIG1 0.150 22 H 3.7810 -0.9720 0.0410 H 1 LIG1 0.173 23 H 0.8180 -1.7710 0.2840 H 1 LIG1 0.1570 24 H 2.2240 -2.8150 0.4180 H 1 LIG1 0.1090 25 H 1.9320 -1.5880 1.6460 H 1 LIG1 0.171 @BOND 1 1 2 2 2 1 3 1 3 3 4 2 4 2 5 1 5 4 5 1 6 2 6 1 7 4 7 1 8 3 8 1 9 1 9 1 10 9 10 1 11 9 11 1 12 9 12 1 13 5 13 1 14 13 14 1 15 14 15 1 16 15 16 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 15 21 1 22 15 22 1 23 16 23 1 24 16 24 1 25 16 25 1 @SUBSTRUCTURE 1 LIG1 1 GROUP 0 **** LIG 0