@MOLECULE 125309 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.0114 -4.1343 1.3320 Cl 1 noname -0.0789 2 C1 1.7633 -3.8736 0.2273 C.2 1 noname 0.0010 3 C2 1.2882 -2.5712 -0.0375 C.2 1 noname 0.0371 4 C3 1.1623 -4.9541 -0.4606 C.2 1 noname 0.0181 5 N1 0.2654 -2.4061 -0.9235 N.2 1 noname -0.2402 6 C4 0.1111 -4.7811 -1.4091 C.2 1 noname 0.0132 7 C5 -0.3593 -3.4287 -1.6087 C.2 1 noname 0.0570 8 C6 -0.3520 -5.9390 -2.1179 C.2 1 noname 0.0643 9 N2 -1.3958 -3.1079 -2.4514 N.3 1 noname 0.0113 10 N3 0.5366 -6.9415 -2.4680 N.2 1 noname -0.2495 11 C7 -1.6874 -6.1205 -2.5549 C.2 1 noname 0.0379 12 C8 -2.2949 -2.0851 -2.3569 C.2 1 noname -0.0101 13 C9 0.2391 -8.0236 -3.2509 C.2 1 noname 0.0551 14 N4 -2.8259 -5.4362 -2.3738 N.2 1 noname -0.2203 15 C10 -1.9827 -7.2190 -3.3584 C.2 1 noname 0.1149 16 C11 -3.3110 -1.9200 -3.3520 C.2 1 noname 0.0076 17 C12 -2.2742 -1.1664 -1.2584 C.2 1 noname -0.0266 18 N5 -1.0381 -8.1349 -3.7124 N.2 1 noname -0.2286 19 C13 1.2525 -9.0218 -3.5796 C.3 1 noname 0.0663 20 C14 -3.7904 -6.0846 -3.0539 C.2 1 noname -0.0476 21 N6 -3.2844 -7.1776 -3.6618 N.3 1 noname 0.0020 22 N7 -4.2118 -0.8744 -3.2124 N.2 1 noname -0.2277 23 C15 -3.1982 -0.0945 -1.1253 C.2 1 noname 0.0027 24 C16 -4.1709 0.0106 -2.1512 C.2 1 noname 0.0326 25 O1 -5.0835 1.0035 -2.0901 O.3 1 noname -0.2487 26 C17 -4.5832 2.1485 -2.7648 C.3 1 noname 0.0440 27 H1 1.7127 -1.6901 0.4437 H 1 noname 0.0855 28 H2 1.5239 -5.9609 -0.2512 H 1 noname 0.0647 29 H3 -1.5134 -3.7093 -3.2543 H 1 noname 0.1358 30 H4 -3.3983 -2.5861 -4.2103 H 1 noname 0.0857 31 H5 -1.5167 -1.2893 -0.4843 H 1 noname 0.0641 32 H6 1.6696 -9.4326 -2.6602 H 1 noname 0.0312 33 H7 0.7978 -9.8231 -4.1621 H 1 noname 0.0312 34 H8 2.0469 -8.5550 -4.1621 H 1 noname 0.0312 35 H9 -4.8327 -5.7696 -3.1051 H 1 noname 0.1013 36 H10 -3.7857 -7.8402 -4.2360 H 1 noname 0.1552 37 H11 -3.1630 0.6034 -0.2887 H 1 noname 0.0667 38 H12 -4.2597 2.8888 -2.0331 H 1 noname 0.0535 39 H13 -3.7374 1.8613 -3.3895 H 1 noname 0.0535 40 H14 -5.3685 2.5740 -3.3895 H 1 noname 0.0535 @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 8 1 8 6 7 1 9 7 9 1 10 8 10 2 11 8 11 1 12 9 12 1 13 10 13 1 14 11 14 1 15 11 15 2 16 12 16 2 17 12 17 1 18 13 18 2 19 13 19 1 20 14 20 2 21 15 21 1 22 15 18 1 23 16 22 1 24 17 23 2 25 20 21 1 26 22 24 2 27 23 24 1 28 24 25 1 29 25 26 1 30 3 27 1 31 4 28 1 32 9 29 1 33 16 30 1 34 17 31 1 35 19 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 21 36 1 40 23 37 1 41 26 38 1 42 26 39 1 43 26 40 1 @SUBSTRUCTURE 1 noname 1