@MOLECULE DB01131 33 33 1 SMALL USER_CHARGES @ATOM 1 Cl1 -0.8510 -1.3608 -0.4486 Cl 1 noname -0.0904 2 C1 -0.0632 0.1075 -0.1853 C.2 1 noname -0.0351 3 C2 1.3236 0.1740 -0.2525 C.2 1 noname -0.0267 4 C3 -0.8008 1.2509 0.0987 C.2 1 noname -0.0267 5 C4 1.9727 1.3839 -0.0356 C.2 1 noname -0.0458 6 C5 -0.1517 2.4607 0.3156 C.2 1 noname -0.0458 7 C6 1.2351 2.5272 0.2485 C.2 1 noname -0.0247 8 N1 1.8608 3.6935 0.4576 N.3 1 noname -0.0098 9 C7 1.9942 4.3278 -0.6809 C.2 1 noname -0.0925 10 N2 2.5662 5.4668 -0.7128 N.2 1 noname -0.2092 11 N3 1.5397 3.7918 -1.7864 N.3 1 noname -0.1250 12 C8 2.6960 6.0841 -1.8209 C.2 1 noname -0.0144 13 N4 3.2681 7.2231 -1.8528 N.2 1 noname -0.2216 14 N5 2.2415 5.5481 -2.9264 N.3 1 noname -0.1007 15 C9 3.4080 7.8889 -3.0478 C.3 1 noname 0.0478 16 C10 4.1225 9.2206 -2.8090 C.3 1 noname -0.0428 17 C11 2.0263 8.1522 -3.6497 C.3 1 noname -0.0428 18 H1 1.9021 -0.7226 -0.4752 H 1 noname 0.0638 19 H2 -1.8883 1.1988 0.1513 H 1 noname 0.0638 20 H3 3.0602 1.4360 -0.0882 H 1 noname 0.0639 21 H4 -0.7302 3.3573 0.5384 H 1 noname 0.0639 22 H5 2.1859 4.0447 1.3470 H 1 noname 0.1367 23 H6 0.5555 3.5852 -1.8801 H 1 noname 0.1268 24 H7 2.1735 3.5852 -2.5452 H 1 noname 0.1268 25 H8 1.2573 5.3415 -3.0201 H 1 noname 0.1273 26 H9 2.8754 5.3415 -3.6852 H 1 noname 0.1273 27 H10 4.0003 7.2070 -3.6580 H 1 noname 0.0546 28 H11 4.2163 9.3955 -1.7372 H 1 noname 0.0252 29 H12 5.1143 9.1867 -3.2599 H 1 noname 0.0252 30 H13 3.5458 10.0282 -3.2599 H 1 noname 0.0252 31 H14 1.3010 8.2904 -2.8479 H 1 noname 0.0252 32 H15 2.0633 9.0511 -4.2651 H 1 noname 0.0252 33 H16 1.7301 7.3026 -4.2651 H 1 noname 0.0252 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 15 16 1 17 15 17 1 18 3 18 1 19 4 19 1 20 5 20 1 21 6 21 1 22 8 22 1 23 11 23 1 24 11 24 1 25 14 25 1 26 14 26 1 27 15 27 1 28 16 28 1 29 16 29 1 30 16 30 1 31 17 31 1 32 17 32 1 33 17 33 1 @SUBSTRUCTURE 1 noname 1