@MOLECULE 76967394 57 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.4949 2.1299 -0.1713 Cl 1 noname -0.0710 2 Cl2 -4.5669 4.6244 1.3804 Cl 1 noname -0.0712 3 O1 2.9478 3.7943 0.5385 O.3 1 noname -0.3438 4 N1 3.4654 -5.1534 -1.7090 N.3 1 noname -0.3038 5 N2 1.6402 0.7061 -1.9450 N.3 1 noname -0.0949 6 N3 -0.5872 1.2203 -1.3327 N.2 1 noname -0.2365 7 N4 0.2157 3.3902 0.0545 N.2 1 noname -0.2112 8 C1 2.5188 -2.9068 -1.5472 C.3 1 noname -0.0392 9 C2 3.5326 -3.8019 -2.2626 C.3 1 noname -0.0018 10 C3 2.5891 -1.4924 -2.1265 C.3 1 noname -0.0390 11 C4 1.5753 -0.5973 -1.4111 C.3 1 noname 0.0015 12 C5 4.4341 -6.0088 -2.3927 C.3 1 noname -0.0046 13 C6 3.7751 -5.1110 -0.2809 C.3 1 noname -0.0046 14 C7 0.7523 1.4901 -1.3184 C.2 1 noname 0.0723 15 C8 4.1099 -6.0531 -3.8873 C.3 1 noname -0.0524 16 C9 3.7048 -6.5254 0.2984 C.3 1 noname -0.0524 17 C10 1.1481 2.6482 -0.6018 C.2 1 noname 0.0378 18 C11 2.4083 3.2627 -0.5873 C.2 1 noname 0.0739 19 C12 -1.5334 1.9925 -0.7162 C.2 1 noname 0.0659 20 C13 -1.1161 3.1487 0.0315 C.2 1 noname 0.0185 21 C14 4.1776 4.4209 -1.2262 C.2 1 noname 0.0102 22 C15 3.1532 3.6251 -1.7138 C.2 1 noname 0.0308 23 C16 4.0434 4.4927 0.1776 C.2 1 noname 0.0386 24 C17 -2.9190 1.6607 -0.7909 C.2 1 noname 0.0349 25 C18 -2.0423 4.0027 0.6950 C.2 1 noname 0.0297 26 C19 5.1699 5.1590 -1.9266 C.2 1 noname -0.0327 27 C20 4.9318 5.2612 0.9781 C.2 1 noname -0.0044 28 C21 -3.8507 2.5033 -0.1141 C.2 1 noname 0.0341 29 C22 -3.4206 3.6555 0.6102 C.2 1 noname 0.0299 30 C23 6.0371 5.9938 -1.1443 C.2 1 noname -0.0522 31 C24 5.9322 6.0288 0.2903 C.2 1 noname -0.0436 32 H1 1.5155 -3.3082 -1.6896 H 1 noname 0.0280 33 H2 2.7497 -2.8752 -0.4824 H 1 noname 0.0280 34 H3 3.3016 -3.8335 -3.3274 H 1 noname 0.0430 35 H4 4.5359 -3.4005 -2.1202 H 1 noname 0.0430 36 H5 2.3582 -1.5240 -3.1913 H 1 noname 0.0280 37 H6 3.5924 -1.0910 -1.9841 H 1 noname 0.0280 38 H7 0.5720 -0.9987 -1.5535 H 1 noname 0.0432 39 H8 1.8063 -0.5657 -0.3463 H 1 noname 0.0432 40 H9 3.0529 -4.4733 0.2288 H 1 noname 0.0427 41 H10 4.7784 -4.7096 -0.1385 H 1 noname 0.0427 42 H11 4.3840 -7.0164 -1.9800 H 1 noname 0.0427 43 H12 5.4374 -5.6073 -2.2503 H 1 noname 0.0427 44 H13 2.5330 1.0634 -1.8182 H 1 noname 0.1296 45 H14 4.8322 -6.6909 -4.3969 H 1 noname 0.0243 46 H15 3.9357 -6.4938 1.3632 H 1 noname 0.0243 47 H16 2.7015 -6.9268 0.1560 H 1 noname 0.0243 48 H17 4.4270 -7.1631 -0.2112 H 1 noname 0.0243 49 H18 3.1066 -6.4546 -4.0297 H 1 noname 0.0243 50 H19 4.1600 -5.0455 -4.3000 H 1 noname 0.0243 51 H20 2.9803 3.3610 -2.6837 H 1 noname 0.0658 52 H21 -3.2349 0.8437 -1.3137 H 1 noname 0.0662 53 H22 -1.7319 4.8274 1.2087 H 1 noname 0.0662 54 H23 5.2619 5.0981 -2.9406 H 1 noname 0.0629 55 H24 4.8620 5.2672 1.9957 H 1 noname 0.0650 56 H25 6.7370 6.5700 -1.6118 H 1 noname 0.0622 57 H26 6.5782 6.6075 0.8271 H 1 noname 0.0623 @BOND 1 1 28 1 2 2 29 1 3 3 18 1 4 3 23 1 5 4 9 1 6 4 12 1 7 4 13 1 8 5 11 1 9 5 14 1 10 5 44 1 11 6 14 2 12 6 19 1 13 7 17 2 14 7 20 1 15 8 9 1 16 8 10 1 17 8 32 1 18 8 33 1 19 9 34 1 20 9 35 1 21 10 11 1 22 10 36 1 23 10 37 1 24 11 38 1 25 11 39 1 26 12 15 1 27 12 42 1 28 12 43 1 29 13 16 1 30 13 40 1 31 13 41 1 32 14 17 1 33 15 45 1 34 15 49 1 35 15 50 1 36 16 46 1 37 16 47 1 38 16 48 1 39 17 18 1 40 18 22 2 41 19 20 1 42 19 24 2 43 20 25 2 44 21 22 1 45 21 23 1 46 21 26 2 47 22 51 1 48 23 27 2 49 24 28 1 50 24 52 1 51 25 29 1 52 25 53 1 53 26 30 1 54 26 54 1 55 27 31 1 56 27 55 1 57 28 29 2 58 30 31 2 59 30 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1