@MOLECULE DB06836 40 41 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.1029 2.0910 -1.0559 Cl 1 noname -0.0637 2 C1 2.7837 1.0707 -0.8018 C.2 1 noname 0.0602 3 C2 2.1720 1.0463 0.4929 C.2 1 noname 0.0536 4 C3 2.3182 0.2611 -1.8914 C.2 1 noname 0.0000 5 S1 2.7897 2.0141 1.7870 S 1 noname -0.1090 6 C4 1.0348 0.1983 0.6858 C.2 1 noname 0.0405 7 C5 1.1792 -0.5976 -1.6740 C.2 1 noname -0.0019 8 O1 1.5896 2.4787 2.7209 O.2 1 noname -0.1969 9 O2 3.8250 1.1604 2.6398 O.2 1 noname -0.1969 10 N1 3.5875 3.4069 1.1363 N.3 1 noname 0.0015 11 C6 0.5334 -0.6241 -0.3815 C.2 1 noname -0.0106 12 C7 4.0694 4.2481 2.2307 C.3 1 noname 0.0367 13 C8 -0.5512 -1.5004 -0.0177 C.2 1 noname 0.0045 14 C9 4.7742 5.4785 1.6559 C.3 1 noname 0.0570 15 S2 -2.0215 -1.1704 0.9140 S.3 1 noname -0.0606 16 C10 -0.5672 -2.9062 -0.0219 C.2 1 noname -0.0612 17 O3 5.2423 6.2955 2.7188 O.3 1 noname -0.3949 18 C11 -2.5052 -2.8202 1.3151 C.2 1 noname 0.0133 19 N2 -1.5536 -3.5455 0.6731 N.3 1 noname -0.0064 20 C12 0.4456 -3.6637 -0.7511 C.3 1 noname -0.0282 21 N3 -3.5107 -3.2332 2.0373 N.2 1 noname -0.1437 22 C13 -3.7020 -4.5112 2.2191 C.2 1 noname 0.1687 23 O4 -4.6651 -4.9068 2.9108 O.2 1 noname -0.2557 24 C14 -2.7911 -5.4790 1.6147 C.3 1 noname 0.0172 25 H1 2.8172 0.2975 -2.8598 H 1 noname 0.0638 26 H2 0.5440 0.1784 1.6589 H 1 noname 0.0646 27 H3 0.8076 -1.2249 -2.4843 H 1 noname 0.0629 28 H4 3.7594 3.7069 0.1873 H 1 noname 0.1443 29 H5 3.1801 4.5946 2.7570 H 1 noname 0.0466 30 H6 4.8182 3.6562 2.7570 H 1 noname 0.0466 31 H7 5.6690 5.1413 1.1326 H 1 noname 0.0577 32 H8 4.0308 6.0797 1.1326 H 1 noname 0.0577 33 H9 5.5576 5.7394 3.4349 H 1 noname 0.2100 34 H10 -1.5792 -4.5544 0.7122 H 1 noname 0.1359 35 H11 1.1088 -4.1597 -0.0423 H 1 noname 0.0290 36 H12 -0.0409 -4.4112 -1.3778 H 1 noname 0.0290 37 H13 1.0252 -2.9858 -1.3778 H 1 noname 0.0290 38 H14 -2.2729 -6.0296 2.3998 H 1 noname 0.0330 39 H15 -3.3583 -6.1749 0.9966 H 1 noname 0.0330 40 H16 -2.0622 -4.9550 0.9966 H 1 noname 0.0330 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 2 9 5 10 1 10 6 11 2 11 7 11 1 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 1 18 15 18 1 19 16 19 1 20 16 20 1 21 18 21 2 22 18 19 1 23 21 22 1 24 22 23 2 25 22 24 1 26 4 25 1 27 6 26 1 28 7 27 1 29 10 28 1 30 12 29 1 31 12 30 1 32 14 31 1 33 14 32 1 34 17 33 1 35 19 34 1 36 20 35 1 37 20 36 1 38 20 37 1 39 24 38 1 40 24 39 1 41 24 40 1 @SUBSTRUCTURE 1 noname 1