@MOLECULE 50126732 60 63 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3298 3.5055 -0.5303 Cl 1 noname -0.0784 2 C1 3.7166 3.9991 -0.5333 C.2 1 noname -0.0029 3 C2 2.7134 3.0980 -0.1958 C.2 1 noname 0.0332 4 C3 3.3906 5.3068 -0.8733 C.2 1 noname -0.0261 5 N1 3.0277 1.8373 0.1319 N.3 1 noname 0.0261 6 C4 1.3843 3.5047 -0.1983 C.2 1 noname -0.0029 7 C5 2.0614 5.7135 -0.8758 C.2 1 noname -0.0631 8 C6 1.9086 1.1577 0.4170 C.2 1 noname 0.0013 9 Cl2 0.1668 2.4111 0.2114 Cl 1 noname -0.0784 10 C7 1.0583 4.8125 -0.5382 C.2 1 noname -0.0261 11 N2 1.1796 0.4695 -0.4877 N.2 1 noname -0.2291 12 N3 1.3587 1.0693 1.6485 N.3 1 noname -0.0228 13 C8 0.1378 -0.0678 0.1769 C.2 1 noname 0.0131 14 C9 0.2780 0.2759 1.5365 C.2 1 noname -0.0488 15 C10 1.8277 1.6895 2.8247 C.3 1 noname -0.0531 16 C11 -0.9318 -0.8861 -0.2969 C.2 1 noname 0.0032 17 C12 -0.6114 -0.2217 2.5408 C.2 1 noname 0.0163 18 C13 -1.8490 -1.3566 0.6878 C.2 1 noname -0.0194 19 C14 -0.7122 0.4298 3.7645 C.2 1 noname 0.0455 20 C15 -1.6799 -1.0468 2.0823 C.2 1 noname 0.0083 21 O1 0.2246 1.1531 4.1665 O.2 1 noname -0.2894 22 N4 -1.8137 0.2824 4.5133 N.3 1 noname 0.0168 23 C16 -2.6096 -1.5232 2.9993 C.2 1 noname -0.0179 24 C17 -2.7207 -0.7624 4.2152 C.2 1 noname -0.0674 25 C18 -3.4171 -2.7129 2.7461 C.3 1 noname -0.0376 26 C19 -3.7163 -1.0526 5.0951 C.2 1 noname -0.0481 27 C20 -4.2258 -0.0936 5.8628 C.2 1 noname -0.0579 28 C21 -5.2727 -0.3988 6.7880 C.3 1 noname 0.0167 29 N5 -5.6566 0.8148 7.5071 N.3 1 noname -0.3001 30 C22 -6.7269 0.5028 8.4530 C.3 1 noname -0.0043 31 C23 -4.5006 1.3368 8.2342 C.3 1 noname -0.0043 32 C24 -7.9367 -0.0435 7.6921 C.3 1 noname -0.0524 33 C25 -4.9024 2.6068 8.9868 C.3 1 noname -0.0524 34 H1 4.1772 6.0134 -1.1380 H 1 noname 0.0638 35 H2 3.9634 1.4580 0.1598 H 1 noname 0.1371 36 H3 1.8057 6.7390 -1.1424 H 1 noname 0.0623 37 H4 0.0160 5.1314 -0.5402 H 1 noname 0.0638 38 H5 2.1159 0.9265 3.5477 H 1 noname 0.0437 39 H6 2.6915 2.3108 2.5882 H 1 noname 0.0437 40 H7 1.0381 2.3108 3.2474 H 1 noname 0.0437 41 H8 -1.0421 -1.1376 -1.3518 H 1 noname 0.0646 42 H9 -2.6955 -1.9646 0.3685 H 1 noname 0.0630 43 H10 -1.9547 0.9333 5.2726 H 1 noname 0.1374 44 H11 -3.7182 -3.1564 3.6951 H 1 noname 0.0280 45 H12 -4.3044 -2.4353 2.1770 H 1 noname 0.0280 46 H13 -2.8317 -3.4350 2.1770 H 1 noname 0.0280 47 H14 -4.1101 -2.0649 5.1859 H 1 noname 0.0636 48 H15 -3.8023 0.9031 5.7387 H 1 noname 0.0589 49 H16 -6.1318 -0.7040 6.1906 H 1 noname 0.0475 50 H17 -4.8462 -1.0849 7.5197 H 1 noname 0.0475 51 H18 -6.3454 -0.3000 9.0839 H 1 noname 0.0427 52 H19 -7.0204 1.4533 8.8984 H 1 noname 0.0427 53 H20 -4.2468 0.5807 8.9772 H 1 noname 0.0427 54 H21 -3.7719 1.6211 7.4751 H 1 noname 0.0427 55 H22 -8.6898 -0.3835 8.4030 H 1 noname 0.0243 56 H23 -8.3574 0.7431 7.0657 H 1 noname 0.0243 57 H24 -7.6249 -0.8792 7.0657 H 1 noname 0.0243 58 H25 -4.8453 2.4265 10.0603 H 1 noname 0.0243 59 H26 -4.2256 3.4179 8.7182 H 1 noname 0.0243 60 H27 -5.9226 2.8810 8.7182 H 1 noname 0.0243 @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 1 8 6 9 1 9 6 10 2 10 7 10 1 11 8 11 2 12 8 12 1 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 13 14 2 18 14 17 1 19 16 18 2 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 2 24 19 22 1 25 20 23 1 26 22 24 1 27 23 25 1 28 23 24 2 29 24 26 1 30 26 27 2 31 27 28 1 32 28 29 1 33 29 30 1 34 29 31 1 35 30 32 1 36 31 33 1 37 4 34 1 38 5 35 1 39 7 36 1 40 10 37 1 41 15 38 1 42 15 39 1 43 15 40 1 44 16 41 1 45 18 42 1 46 22 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 30 51 1 55 30 52 1 56 31 53 1 57 31 54 1 58 32 55 1 59 32 56 1 60 32 57 1 61 33 58 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1