@MOLECULE DB07471 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.8635 -1.8766 -3.8728 Cl 1 noname -0.0803 2 C1 7.1995 -1.6498 -2.8680 C.2 1 noname -0.0003 3 C2 7.0209 -1.4981 -1.4979 C.2 1 noname -0.0088 4 C3 8.4789 -1.6147 -3.4102 C.2 1 noname -0.0245 5 C4 8.1218 -1.3113 -0.6700 C.2 1 noname -0.0385 6 C5 5.6771 -1.5350 -0.9284 C.3 1 noname 0.0879 7 C6 9.5797 -1.4279 -2.5824 C.2 1 noname -0.0507 8 C7 9.4012 -1.2762 -1.2122 C.2 1 noname -0.0551 9 O1 5.5882 -2.6003 0.0063 O.3 1 noname -0.2549 10 C8 5.3866 -0.2100 -0.2205 C.3 1 noname -0.0338 11 C9 4.3456 -2.6344 0.5329 C.2 1 noname 0.0693 12 C10 3.3286 -3.3908 -0.0591 C.2 1 noname 0.0402 13 C11 4.0252 -1.9051 1.7055 C.2 1 noname 0.0378 14 S1 2.0138 -3.1720 1.0879 S.3 1 noname -0.2100 15 C12 3.3512 -4.1217 -1.2412 C.2 1 noname 0.0339 16 C13 2.7064 -1.9873 2.1903 C.2 1 noname 0.0747 17 O2 2.3311 -4.7412 -1.6127 O.2 1 noname -0.2888 18 N1 4.4667 -4.1623 -1.9826 N.3 1 noname -0.0807 19 N2 2.0349 -1.2360 3.1507 N.3 1 noname -0.0211 20 C14 0.8330 -1.4880 3.7349 C.2 1 noname -0.0452 21 C15 2.4004 0.0062 3.5761 C.2 1 noname -0.0337 22 C16 0.4705 -0.3261 4.4654 C.2 1 noname 0.0095 23 C17 -0.0298 -2.6372 3.7230 C.2 1 noname 0.0128 24 N3 1.4693 0.5621 4.3771 N.2 1 noname -0.2428 25 C18 -0.7752 -0.1907 5.1424 C.2 1 noname 0.0325 26 C19 -1.2822 -2.5162 4.4011 C.2 1 noname 0.0464 27 C20 -1.6547 -1.3084 5.0759 C.2 1 noname 0.0482 28 O3 -2.1337 -3.5639 4.4058 O.3 1 noname -0.2646 29 O4 -2.8679 -1.2282 5.6625 O.3 1 noname -0.2647 30 C21 -2.9975 -3.4768 3.2821 C.3 1 noname 0.0424 31 C22 -2.7744 -1.6762 7.0067 C.3 1 noname 0.0424 32 H1 8.6189 -1.7337 -4.4846 H 1 noname 0.0638 33 H2 7.9817 -1.1923 0.4044 H 1 noname 0.0627 34 H3 4.9634 -1.7544 -1.7224 H 1 noname 0.0657 35 H4 10.5830 -1.4003 -3.0076 H 1 noname 0.0623 36 H5 10.2644 -1.1296 -0.5631 H 1 noname 0.0622 37 H6 5.4195 -0.3598 0.8586 H 1 noname 0.0260 38 H7 6.1361 0.5274 -0.5080 H 1 noname 0.0260 39 H8 4.3974 0.1462 -0.5080 H 1 noname 0.0260 40 H9 4.7710 -1.2987 2.2194 H 1 noname 0.0679 41 H10 4.8553 -5.0517 -2.2620 H 1 noname 0.1275 42 H11 4.9189 -3.3035 -2.2620 H 1 noname 0.1275 43 H12 3.3337 0.5003 3.3059 H 1 noname 0.1019 44 H13 0.2539 -3.5620 3.2207 H 1 noname 0.0671 45 H14 -1.0408 0.7184 5.6818 H 1 noname 0.0674 46 H15 -3.2570 -4.4802 2.9446 H 1 noname 0.0535 47 H16 -3.9049 -2.9416 3.5620 H 1 noname 0.0535 48 H17 -2.4938 -2.9416 2.4772 H 1 noname 0.0535 49 H18 -2.7729 -2.7661 7.0272 H 1 noname 0.0535 50 H19 -1.8513 -1.3033 7.4505 H 1 noname 0.0535 51 H20 -3.6270 -1.3033 7.5741 H 1 noname 0.0535 @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 6 9 1 9 6 10 1 10 7 8 1 11 9 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 19 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 22 25 1 27 22 24 1 28 23 26 2 29 25 27 2 30 26 28 1 31 26 27 1 32 27 29 1 33 28 30 1 34 29 31 1 35 4 32 1 36 5 33 1 37 6 34 1 38 7 35 1 39 8 36 1 40 10 37 1 41 10 38 1 42 10 39 1 43 13 40 1 44 18 41 1 45 18 42 1 46 21 43 1 47 23 44 1 48 25 45 1 49 30 46 1 50 30 47 1 51 30 48 1 52 31 49 1 53 31 50 1 54 31 51 1 @SUBSTRUCTURE 1 noname 1