@MOLECULE DB03865 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.3210 -3.6038 -0.3518 Cl 1 noname -0.0712 2 C1 -0.2842 -2.2920 -0.1276 C.2 1 noname 0.0319 3 C2 1.1278 -2.5200 0.0092 C.2 1 noname 0.0276 4 C3 -0.8248 -0.9625 -0.0761 C.2 1 noname -0.0009 5 C4 1.6056 -3.7931 -0.0141 C.2 1 noname 0.0099 6 C5 2.0417 -1.4254 0.1701 C.2 1 noname 0.0047 7 C6 0.1019 0.1092 0.0640 C.2 1 noname -0.0689 8 N1 2.8568 -4.0067 0.1064 N.2 1 noname 0.1657 9 N2 0.7804 -4.7999 -0.1605 N.3 1 noname -0.0994 10 C7 1.4903 -0.1151 0.1621 C.2 1 noname -0.0198 11 N3 -0.1031 1.4336 0.0340 N.3 1 noname -0.0562 12 C8 2.1186 1.1206 0.1671 C.2 1 noname -0.0166 13 C9 1.0902 2.0609 0.0830 C.2 1 noname -0.0855 14 C10 1.2692 3.4390 0.0539 C.2 1 noname -0.0051 15 C11 0.3601 4.2438 -0.6228 C.2 1 noname 0.0195 16 C12 2.3573 4.0123 0.7016 C.2 1 noname -0.0414 17 O1 -0.6967 3.6870 -1.2518 O.3 1 noname -0.2789 18 C13 0.5391 5.6219 -0.6518 C.2 1 noname -0.0098 19 C14 2.5362 5.3904 0.6726 C.2 1 noname -0.0658 20 C15 -0.3700 6.4267 -1.3285 C.2 1 noname -0.0386 21 C16 1.6272 6.1952 -0.0041 C.2 1 noname -0.0451 22 C17 -0.1910 7.8048 -1.3576 C.2 1 noname -0.0432 23 C18 -1.4581 5.8534 -1.9762 C.2 1 noname -0.0432 24 C19 -1.1001 8.6097 -2.0343 C.2 1 noname -0.0562 25 C20 -2.3672 6.6582 -2.6529 C.2 1 noname -0.0562 26 C21 -2.1882 8.0364 -2.6820 C.2 1 noname -0.0567 27 H1 -1.8965 -0.7742 -0.1408 H 1 noname 0.0658 28 H2 3.1131 -1.5831 0.2936 H 1 noname 0.0639 29 H3 3.2052 -4.9535 0.1542 H 1 noname 0.2870 30 H4 3.4996 -3.2291 0.1542 H 1 noname 0.2870 31 H5 -0.2142 -4.6335 -0.2169 H 1 noname 0.1297 32 H6 1.1387 -5.7425 -0.2169 H 1 noname 0.1297 33 H7 -1.0059 1.8836 -0.0170 H 1 noname 0.1528 34 H8 3.1902 1.3117 0.2249 H 1 noname 0.0649 35 H9 3.0701 3.3812 1.2323 H 1 noname 0.0630 36 H10 -1.3203 3.3584 -0.6001 H 1 noname 0.2182 37 H11 3.3895 5.8400 1.1805 H 1 noname 0.0623 38 H12 1.7675 7.2759 -0.0269 H 1 noname 0.0630 39 H13 0.6622 8.2544 -0.8497 H 1 noname 0.0629 40 H14 -1.5984 4.7727 -1.9534 H 1 noname 0.0629 41 H15 -0.9597 9.6903 -2.0570 H 1 noname 0.0622 42 H16 -3.2204 6.2087 -3.1608 H 1 noname 0.0622 43 H17 -2.9010 8.6675 -3.2126 H 1 noname 0.0622 @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 1 9 6 10 2 10 7 11 1 11 7 10 1 12 10 12 1 13 11 13 1 14 12 13 2 15 13 14 1 16 14 15 2 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 2 21 18 20 1 22 18 21 2 23 19 21 1 24 20 22 2 25 20 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 4 27 1 31 6 28 1 32 8 29 1 33 8 30 1 34 9 31 1 35 9 32 1 36 11 33 1 37 12 34 1 38 16 35 1 39 17 36 1 40 19 37 1 41 21 38 1 42 22 39 1 43 23 40 1 44 24 41 1 45 25 42 1 46 26 43 1 @SUBSTRUCTURE 1 noname 1