@MOLECULE DB07065 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1231 1.0701 3.3579 Cl 1 noname -0.0662 2 C1 0.0551 2.5477 2.5467 C.2 1 noname 0.0427 3 C2 -0.3596 3.7193 3.2409 C.2 1 noname 0.0245 4 C3 0.4170 2.6191 1.1539 C.2 1 noname 0.0098 5 Cl2 -0.7804 3.6677 4.8738 Cl 1 noname -0.0723 6 C4 -0.4056 4.9396 2.5016 C.2 1 noname -0.0111 7 C5 0.8113 1.4287 0.4878 C.2 1 noname 0.0542 8 C6 0.3678 3.8898 0.4622 C.2 1 noname -0.0235 9 C7 -0.0571 5.0719 1.1299 C.2 1 noname -0.0434 10 N1 1.4712 0.4247 1.1798 N.2 1 noname -0.2447 11 C8 0.5277 1.2443 -0.8890 C.2 1 noname -0.0098 12 C9 1.8707 -0.7180 0.5813 C.2 1 noname 0.0521 13 C10 1.0018 0.0552 -1.4566 C.2 1 noname -0.0131 14 N2 1.6347 -0.8832 -0.7204 N.3 1 noname -0.0590 15 C11 2.5217 -1.8259 1.0771 C.2 1 noname 0.0762 16 N3 0.8606 -0.0586 -2.7477 N.3 1 noname -0.1137 17 N4 2.1029 -2.0188 -1.1180 N.2 1 noname -0.2950 18 S1 3.0505 -2.1402 2.6941 S.3 1 noname -0.0056 19 C12 2.6458 -2.6283 -0.0536 C.2 1 noname 0.0578 20 C13 1.9115 0.3572 -3.6187 C.3 1 noname 0.0264 21 C14 4.1135 -0.9898 3.1521 C.1 1 noname 0.1071 22 C15 1.6512 0.1325 -5.0333 C.2 1 noname -0.0284 23 N5 4.8613 -0.1805 3.4744 N.1 1 noname -0.1631 24 C16 2.6872 0.5800 -5.9123 C.2 1 noname -0.0181 25 C17 0.4342 -0.5062 -5.4575 C.2 1 noname -0.0181 26 C18 2.4667 0.3600 -7.2989 C.2 1 noname -0.0006 27 C19 0.2569 -0.7048 -6.8473 C.2 1 noname -0.0006 28 N6 1.2829 -0.2578 -7.6470 N.2 1 noname -0.2538 29 H1 -0.7317 5.8388 3.0243 H 1 noname 0.0638 30 H2 0.6575 3.9581 -0.5863 H 1 noname 0.0630 31 H3 -0.1129 6.0315 0.6159 H 1 noname 0.0623 32 H4 -0.0243 1.9763 -1.4785 H 1 noname 0.0676 33 H5 -0.0179 -0.4489 -3.0574 H 1 noname 0.1298 34 H6 3.1110 -3.6129 -0.0999 H 1 noname 0.0870 35 H7 1.9785 1.4378 -3.4924 H 1 noname 0.0482 36 H8 2.7622 -0.2751 -3.3645 H 1 noname 0.0482 37 H9 3.5939 1.0615 -5.5461 H 1 noname 0.0642 38 H10 -0.3287 -0.8292 -4.7491 H 1 noname 0.0642 39 H11 3.1803 0.6548 -8.0682 H 1 noname 0.0839 40 H12 -0.6248 -1.1779 -7.2796 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 2 9 7 10 2 10 7 11 1 11 8 9 1 12 10 12 1 13 11 13 2 14 12 14 1 15 12 15 2 16 13 16 1 17 13 14 1 18 14 17 1 19 15 18 1 20 15 19 1 21 16 20 1 22 17 19 2 23 18 21 1 24 20 22 1 25 21 23 3 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 27 28 1 32 6 29 1 33 8 30 1 34 9 31 1 35 11 32 1 36 16 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 24 37 1 41 25 38 1 42 26 39 1 43 27 40 1 @SUBSTRUCTURE 1 noname 1