@MOLECULE DB06970 48 50 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.7014 4.5463 -3.2111 Cl 1 noname -0.0670 2 C1 4.4761 5.0269 -1.7917 C.2 1 noname 0.0590 3 C2 4.2746 4.3152 -0.6148 C.2 1 noname 0.0442 4 C3 5.3160 6.1344 -1.7990 C.2 1 noname 0.0102 5 C4 3.4348 3.2077 -0.6074 C.2 1 noname 0.1005 6 C5 4.9129 4.7112 0.5548 C.2 1 noname 0.0676 7 C6 5.9543 6.5304 -0.6294 C.2 1 noname 0.0424 8 O1 2.8607 2.8516 -1.6592 O.2 1 noname -0.2747 9 N1 3.2405 2.5217 0.5271 N.3 1 noname -0.1123 10 C7 5.7528 5.8188 0.5475 C.2 1 noname 0.0358 11 C8 2.4309 1.4539 0.5342 C.2 1 noname 0.0728 12 S1 6.5472 6.3116 2.0031 S 1 noname -0.1139 13 S2 2.0945 0.3334 -0.7921 S.3 1 noname -0.2183 14 C9 1.6511 0.9644 1.5990 C.2 1 noname 0.0475 15 O2 5.8150 5.6579 3.2539 O.2 1 noname -0.1974 16 O3 6.4935 7.8959 2.1259 O.2 1 noname -0.1974 17 N2 8.1987 5.7912 1.9641 N.3 1 noname 0.0076 18 C10 0.9752 -0.7166 0.0544 C.2 1 noname 0.0115 19 C11 1.6336 1.5322 2.7594 C.1 1 noname 0.0769 20 C12 0.8962 -0.1792 1.3150 C.2 1 noname 0.0139 21 C13 8.2494 4.3301 1.9645 C.3 1 noname 0.0137 22 C14 8.8990 6.3035 3.1408 C.3 1 noname 0.0137 23 C15 0.1999 -1.8868 -0.2291 C.3 1 noname 0.0312 24 N3 1.6180 2.0366 3.7905 N.1 1 noname -0.1806 25 C16 -0.0022 -0.9425 2.1504 C.3 1 noname 0.0230 26 C17 9.7083 3.8703 1.9301 C.3 1 noname -0.0510 27 C18 8.8460 7.8325 3.1403 C.3 1 noname -0.0510 28 C19 -0.4614 -2.0514 1.1661 C.3 1 noname -0.0443 29 H1 5.4740 6.6925 -2.7219 H 1 noname 0.0638 30 H2 4.7549 4.1532 1.4777 H 1 noname 0.0648 31 H3 6.6129 7.3989 -0.6352 H 1 noname 0.0639 32 H4 3.7043 2.8094 1.3769 H 1 noname 0.1383 33 H5 7.8280 4.0154 2.9193 H 1 noname 0.0442 34 H6 7.7827 4.0132 1.0319 H 1 noname 0.0442 35 H7 8.3311 5.9550 4.0034 H 1 noname 0.0442 36 H8 9.9420 6.0106 3.0205 H 1 noname 0.0442 37 H9 -0.5517 -1.6224 -0.9730 H 1 noname 0.0324 38 H10 0.8882 -2.7105 -0.4188 H 1 noname 0.0324 39 H11 0.5920 -1.3876 2.9485 H 1 noname 0.0317 40 H12 -0.8478 -0.2994 2.3944 H 1 noname 0.0317 41 H13 10.0768 3.7542 2.9493 H 1 noname 0.0244 42 H14 9.7763 2.9158 1.4082 H 1 noname 0.0244 43 H15 10.3112 4.6135 1.4082 H 1 noname 0.0244 44 H16 8.8334 8.1960 4.1678 H 1 noname 0.0244 45 H17 9.7228 8.2264 2.6263 H 1 noname 0.0244 46 H18 7.9439 8.1646 2.6263 H 1 noname 0.0244 47 H19 -1.5312 -1.9050 1.0173 H 1 noname 0.0273 48 H20 -0.0914 -2.9931 1.5715 H 1 noname 0.0273 @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 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 12 16 2 17 12 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 17 21 1 22 17 22 1 23 18 23 1 24 18 20 2 25 19 24 3 26 20 25 1 27 21 26 1 28 22 27 1 29 23 28 1 30 25 28 1 31 4 29 1 32 6 30 1 33 7 31 1 34 9 32 1 35 21 33 1 36 21 34 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 25 39 1 42 25 40 1 43 26 41 1 44 26 42 1 45 26 43 1 46 27 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 @SUBSTRUCTURE 1 noname 1