@MOLECULE DB04330 60 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 6.7675 6.8462 -0.5322 Cl 1 noname -0.0727 2 C1 6.4721 5.1878 -0.6241 C.2 1 noname 0.0215 3 C2 7.5568 4.2451 -0.6506 C.2 1 noname 0.0186 4 C3 5.1276 4.6788 -0.6781 C.2 1 noname -0.0067 5 Cl2 9.1360 4.8324 -0.5650 Cl 1 noname -0.0732 6 C4 7.3585 2.8315 -0.7463 C.2 1 noname -0.0160 7 C5 4.8907 3.2594 -0.7688 C.2 1 noname -0.0304 8 C6 6.0171 2.3654 -0.8220 C.2 1 noname -0.0372 9 C7 3.4728 2.7550 -0.7385 C.3 1 noname 0.0967 10 O1 3.2395 1.8992 0.3944 O.3 1 noname -0.3489 11 C8 2.8104 1.9536 -1.8950 C.3 1 noname 0.0793 12 C9 3.2775 0.4984 0.0027 C.3 1 noname 0.2068 13 C10 3.4568 2.1176 -3.2521 C.2 1 noname 0.1324 14 C11 2.6307 0.4860 -1.3991 C.3 1 noname 0.1028 15 C12 4.6872 -0.1617 0.0965 C.2 1 noname 0.1198 16 C13 2.4679 -0.2547 1.0840 C.2 1 noname 0.1178 17 O2 4.1331 1.1978 -3.7609 O.2 1 noname -0.2737 18 N1 3.2688 3.3572 -3.9322 N.3 1 noname -0.1365 19 C14 2.8311 -0.7634 -2.3304 C.2 1 noname 0.1388 20 O3 5.5157 -0.3625 -0.8177 O.2 1 noname -0.2828 21 C15 4.7987 -0.4809 1.4868 C.2 1 noname 0.0236 22 O4 1.2501 -0.5354 1.1118 O.2 1 noname -0.2830 23 C16 3.5145 -0.5507 2.0681 C.2 1 noname 0.0152 24 C17 3.7464 3.5825 -5.1887 C.2 1 noname -0.0063 25 O5 1.8849 -1.5570 -2.5237 O.2 1 noname -0.2532 26 O6 4.0252 -0.9797 -2.9220 O.3 1 noname -0.2168 27 C18 6.0026 -0.6863 2.2119 C.2 1 noname -0.0089 28 C19 3.3556 -0.8413 3.4520 C.2 1 noname -0.0046 29 C20 3.5557 4.9052 -5.6789 C.2 1 noname -0.0263 30 C21 4.4262 2.5659 -5.9501 C.2 1 noname -0.0263 31 C22 5.8471 -0.9722 3.5992 C.2 1 noname -0.0227 32 C23 4.5520 -1.0486 4.2075 C.2 1 noname -0.0312 33 C24 4.0253 5.2242 -6.9610 C.2 1 noname -0.0189 34 C25 4.8952 2.8877 -7.2293 C.2 1 noname -0.0189 35 C26 7.0346 -1.1924 4.4196 C.3 1 noname 0.0021 36 C27 4.6727 4.1984 -7.7326 C.2 1 noname -0.0279 37 C28 4.9630 4.3374 -9.1147 C.2 1 noname 0.0977 38 N2 5.7042 3.3973 -9.7900 N.2 1 noname -0.1297 39 C29 4.3189 5.2703 -9.9539 C.2 1 noname 0.0903 40 N3 5.6269 3.3422 -11.0927 N.2 1 noname -0.1017 41 S1 4.5217 4.5645 -11.5501 S.3 1 noname -0.1186 42 H1 4.2859 5.3707 -0.6502 H 1 noname 0.0642 43 H2 8.1975 2.1359 -0.7610 H 1 noname 0.0638 44 H3 5.8477 1.2934 -0.9236 H 1 noname 0.0627 45 H4 3.0235 3.7470 -0.6921 H 1 noname 0.0663 46 H5 1.8417 2.3844 -2.1482 H 1 noname 0.0438 47 H6 1.5675 0.2470 -1.3730 H 1 noname 0.0458 48 H7 2.7684 4.1199 -3.4988 H 1 noname 0.1371 49 H8 4.6984 -1.1017 -2.2486 H 1 noname 0.2213 50 H9 6.9812 -0.6284 1.7353 H 1 noname 0.0633 51 H10 2.3683 -0.9020 3.9098 H 1 noname 0.0630 52 H11 3.0555 5.6655 -5.0790 H 1 noname 0.0639 53 H12 4.5847 1.5602 -5.5610 H 1 noname 0.0639 54 H13 4.4749 -1.2700 5.2720 H 1 noname 0.0625 55 H14 3.8915 6.2355 -7.3449 H 1 noname 0.0630 56 H15 5.4204 2.1363 -7.8188 H 1 noname 0.0630 57 H16 6.7623 -1.1419 5.4738 H 1 noname 0.0279 58 H17 7.4517 -2.1749 4.1987 H 1 noname 0.0279 59 H18 7.7762 -0.4248 4.1987 H 1 noname 0.0279 60 H19 3.8559 6.1661 -9.5400 H 1 noname 0.0779 @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 6 8 2 8 9 7 1 9 7 8 1 10 9 10 1 11 9 11 1 12 12 10 1 13 11 13 1 14 11 14 1 15 12 15 1 16 12 16 1 17 12 14 1 18 13 17 2 19 13 18 1 20 14 19 1 21 15 20 2 22 15 21 1 23 16 22 2 24 16 23 1 25 18 24 1 26 19 25 2 27 19 26 1 28 21 27 1 29 21 23 2 30 23 28 1 31 24 29 2 32 24 30 1 33 27 31 2 34 28 32 2 35 29 33 1 36 30 34 2 37 31 35 1 38 31 32 1 39 33 36 2 40 34 36 1 41 36 37 1 42 37 38 1 43 37 39 2 44 38 40 2 45 39 41 1 46 40 41 1 47 4 42 1 48 6 43 1 49 8 44 1 50 9 45 1 51 11 46 1 52 14 47 1 53 18 48 1 54 26 49 1 55 27 50 1 56 28 51 1 57 29 52 1 58 30 53 1 59 32 54 1 60 33 55 1 61 34 56 1 62 35 57 1 63 35 58 1 64 35 59 1 65 39 60 1 @SUBSTRUCTURE 1 noname 1