@MOLECULE 125497 63 66 1 SMALL USER_CHARGES @ATOM 1 Cl1 -8.9301 -0.0653 6.9789 Cl 1 noname -0.0489 2 C1 -7.6773 0.4028 5.9506 C.2 1 noname 0.0184 3 N1 -6.9327 -0.5657 5.3094 N.2 1 noname -0.2249 4 C2 -7.4118 1.7851 5.7635 C.2 1 noname 0.0041 5 C3 -5.8903 -0.2866 4.4519 C.2 1 noname 0.0076 6 C4 -6.3365 2.0818 4.8794 C.2 1 noname -0.0273 7 C5 -5.5692 1.0877 4.2204 C.2 1 noname 0.0047 8 N2 -4.5522 1.2875 3.3685 N.3 1 noname 0.0152 9 C6 -3.7371 2.1770 2.7223 C.2 1 noname 0.0634 10 N3 -2.9963 1.2878 2.0069 N.2 1 noname -0.2453 11 C7 -3.4987 3.6046 2.6333 C.2 1 noname 0.0133 12 C8 -1.9781 1.6384 1.1952 C.2 1 noname 0.0182 13 C9 -4.2119 4.7333 3.1964 C.2 1 noname 0.0827 14 C10 -2.3643 3.9392 1.8329 C.2 1 noname 0.0039 15 C11 -1.5960 2.9919 1.0930 C.2 1 noname -0.0282 16 N4 -3.8585 6.0475 2.9139 N.2 1 noname -0.2172 17 N5 -5.2568 4.5479 4.0410 N.2 1 noname -0.2385 18 C12 -0.5182 3.4708 0.2052 C.3 1 noname 0.0340 19 C13 -4.5050 7.1098 3.4732 C.2 1 noname 0.0964 20 C14 -5.9333 5.5886 4.6240 C.2 1 noname 0.0686 21 N6 -0.9769 3.8048 -1.2103 N.3 1 noname -0.2912 22 C15 0.8076 2.6417 0.3605 C.3 1 noname -0.0452 23 N7 -5.5364 6.8549 4.3291 N.2 1 noname -0.2274 24 N8 -4.1381 8.3672 3.1904 N.3 1 noname -0.0771 25 C16 -7.0475 5.3436 5.5350 C.3 1 noname 0.0696 26 C17 -2.3520 4.4872 -1.3907 C.3 1 noname 0.0216 27 C18 0.1421 4.3423 -2.0828 C.3 1 noname 0.0133 28 C19 -2.4339 5.5852 -2.5080 C.3 1 noname 0.0316 29 C20 -2.8048 5.0829 -0.0561 C.3 1 noname -0.0482 30 C21 0.0895 5.8960 -2.1824 C.3 1 noname 0.0290 31 N9 -1.2113 6.4134 -2.6836 N.3 1 noname 0.0112 32 S1 -1.4893 7.9971 -2.0398 S 1 noname -0.0612 33 O1 -1.4781 7.9329 -0.4512 O.2 1 noname -0.1932 34 O2 -0.3439 8.9806 -2.5387 O.2 1 noname -0.1932 35 C22 -3.0877 8.6022 -2.6046 C.3 1 noname 0.0604 36 H1 -7.9913 2.5620 6.2622 H 1 noname 0.0655 37 H2 -5.3492 -1.1081 3.9824 H 1 noname 0.0856 38 H3 -6.0872 3.1272 4.6971 H 1 noname 0.0641 39 H4 -4.2795 0.3556 3.0904 H 1 noname 0.1358 40 H5 -1.4769 0.8482 0.6363 H 1 noname 0.0843 41 H6 -2.0653 4.9862 1.7834 H 1 noname 0.0635 42 H7 -0.3023 4.4687 0.5868 H 1 noname 0.0515 43 H8 1.0280 2.5039 1.4191 H 1 noname 0.0250 44 H9 0.6853 1.6685 -0.1149 H 1 noname 0.0250 45 H10 1.6291 3.1777 -0.1149 H 1 noname 0.0250 46 H11 -3.1602 8.5960 3.0839 H 1 noname 0.1273 47 H12 -4.8395 9.0860 3.0839 H 1 noname 0.1273 48 H13 -6.6985 5.4204 6.5648 H 1 noname 0.0312 49 H14 -7.8291 6.0830 5.3603 H 1 noname 0.0312 50 H15 -7.4469 4.3446 5.3603 H 1 noname 0.0312 51 H16 -3.0188 3.6848 -1.7063 H 1 noname 0.0478 52 H17 1.0691 4.0901 -1.5679 H 1 noname 0.0444 53 H18 -0.0481 3.9552 -3.0838 H 1 noname 0.0444 54 H19 -2.5412 5.0563 -3.4550 H 1 noname 0.0461 55 H20 -3.1982 6.2944 -2.1902 H 1 noname 0.0461 56 H21 -3.0408 4.2777 0.6397 H 1 noname 0.0247 57 H22 -2.0052 5.6976 0.3573 H 1 noname 0.0247 58 H23 -3.6908 5.6976 -0.2146 H 1 noname 0.0247 59 H24 0.1736 6.2798 -1.1657 H 1 noname 0.0458 60 H25 0.8196 6.1880 -2.9373 H 1 noname 0.0458 61 H26 -3.7119 8.8385 -1.7428 H 1 noname 0.0440 62 H27 -2.9445 9.4996 -3.2064 H 1 noname 0.0440 63 H28 -3.5747 7.8349 -3.2064 H 1 noname 0.0440 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 1 14 11 14 2 15 12 15 2 16 13 16 2 17 13 17 1 18 14 15 1 19 18 15 1 20 16 19 1 21 17 20 2 22 18 21 1 23 18 22 1 24 19 23 2 25 19 24 1 26 20 25 1 27 20 23 1 28 26 21 1 29 21 27 1 30 26 28 1 31 26 29 1 32 27 30 1 33 28 31 1 34 30 31 1 35 31 32 1 36 32 33 2 37 32 34 2 38 32 35 1 39 4 36 1 40 5 37 1 41 6 38 1 42 8 39 1 43 12 40 1 44 14 41 1 45 18 42 1 46 22 43 1 47 22 44 1 48 22 45 1 49 24 46 1 50 24 47 1 51 25 48 1 52 25 49 1 53 25 50 1 54 26 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 28 55 1 59 29 56 1 60 29 57 1 61 29 58 1 62 30 59 1 63 30 60 1 64 35 61 1 65 35 62 1 66 35 63 1 @SUBSTRUCTURE 1 noname 1