@MOLECULE DB03693 30 31 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3296 -1.3796 -0.1532 Cl 1 noname -0.0762 2 C1 1.3927 0.0137 0.0112 C.2 1 noname 0.0199 3 C2 -0.0292 -0.0516 -0.0090 C.2 1 noname 0.0209 4 C3 2.0019 1.2961 0.1751 C.2 1 noname -0.0026 5 C4 -0.8336 1.1530 0.1332 C.2 1 noname 0.0352 6 C5 -0.6318 -1.3278 -0.1721 C.2 1 noname 0.0180 7 C6 1.2062 2.4795 0.3148 C.2 1 noname 0.0167 8 C7 -0.2178 2.4237 0.2958 C.2 1 noname 0.0346 9 C8 -2.2446 1.0599 0.1097 C.2 1 noname 0.0310 10 C9 -2.0531 -1.3544 -0.1876 C.2 1 noname 0.0155 11 S1 -1.1682 3.8593 0.4653 S 1 noname -0.1138 12 N1 -2.7759 -0.1912 -0.0497 N.2 1 noname -0.2277 13 O1 -0.2068 5.1151 0.6290 O.2 1 noname -0.1977 14 O2 -2.0746 4.0506 -0.8269 O.2 1 noname -0.1977 15 N2 -2.1796 3.7202 1.8645 N.3 1 noname 0.0002 16 C10 -1.3451 3.5994 3.0589 C.3 1 noname 0.0257 17 C11 -2.2385 3.4766 4.2949 C.3 1 noname 0.0063 18 N3 -1.4041 3.3558 5.4893 N.3 1 noname -0.3291 19 H1 3.0891 1.3727 0.1939 H 1 noname 0.0638 20 H2 -0.0374 -2.2352 -0.2794 H 1 noname 0.0645 21 H3 1.6960 3.4454 0.4386 H 1 noname 0.0640 22 H4 -2.9011 1.9241 0.2110 H 1 noname 0.0846 23 H5 -2.6017 -2.2886 -0.3079 H 1 noname 0.0839 24 H6 -3.1833 3.7103 1.9759 H 1 noname 0.1443 25 H7 -0.8014 2.6608 2.9516 H 1 noname 0.0455 26 H8 -0.7991 4.5393 3.1400 H 1 noname 0.0455 27 H9 -2.7822 4.4152 4.4022 H 1 noname 0.0439 28 H10 -2.7845 2.5367 4.2138 H 1 noname 0.0439 29 H11 -0.3988 3.3141 5.4009 H 1 noname 0.1184 30 H12 -1.8329 3.3141 6.4028 H 1 noname 0.1184 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 3 6 2 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 7 8 2 11 8 11 1 12 9 12 1 13 10 12 2 14 11 13 2 15 11 14 2 16 11 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 4 19 1 21 6 20 1 22 7 21 1 23 9 22 1 24 10 23 1 25 15 24 1 26 16 25 1 27 16 26 1 28 17 27 1 29 17 28 1 30 18 29 1 31 18 30 1 @SUBSTRUCTURE 1 noname 1