@MOLECULE 86300657 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.4898 -1.1720 -0.0140 Cl 1 noname -0.0767 2 O1 2.5852 4.1876 0.2899 O.2 1 noname -0.2728 3 N1 3.4026 2.3857 -0.7675 N.3 1 noname -0.0490 4 N2 1.0879 0.9926 -0.0986 N.2 1 noname -0.1882 5 N3 0.2697 2.9063 0.9993 N.2 1 noname -0.1880 6 C1 4.7504 2.7622 -0.5947 C.3 1 noname 0.0141 7 C2 5.3785 1.9150 0.5138 C.3 1 noname -0.0402 8 C3 5.5139 2.5391 -1.9017 C.3 1 noname -0.0491 9 C4 2.4406 2.9973 -0.0632 C.2 1 noname 0.0718 10 C5 4.6150 2.1381 1.8208 C.3 1 noname -0.0639 11 C6 3.0672 1.3657 -1.6814 C.3 1 noname -0.0050 12 C7 1.2817 2.3080 0.2746 C.2 1 noname 0.0976 13 C8 -1.1072 0.8871 0.9710 C.2 1 noname 0.0247 14 C9 -0.0485 0.2918 0.2238 C.2 1 noname 0.0470 15 C10 -0.8837 2.2452 1.3444 C.2 1 noname 0.0501 16 C11 -0.1696 -1.0302 -0.1884 C.2 1 noname 0.0023 17 C12 -1.9583 0.0895 1.7270 C.2 1 noname -0.0208 18 C13 -1.8434 2.9073 2.1011 C.2 1 noname -0.0055 19 C14 -2.5915 0.6156 2.8471 C.2 1 noname -0.0494 20 C15 0.9653 -1.8190 -0.3356 C.2 1 noname 0.0123 21 C16 -1.4257 -1.5633 -0.4533 C.2 1 noname -0.0249 22 C17 -2.7175 2.0702 2.8960 C.2 1 noname -0.0409 23 C18 0.8442 -3.1410 -0.7478 C.2 1 noname -0.0207 24 C19 -1.5468 -2.8852 -0.8655 C.2 1 noname -0.0512 25 C20 -0.4118 -3.6741 -1.0127 C.2 1 noname -0.0429 26 H1 4.8010 3.8157 -0.3196 H 1 noname 0.0469 27 H2 5.3279 0.8615 0.2388 H 1 noname 0.0280 28 H3 6.4204 2.2061 0.6474 H 1 noname 0.0280 29 H4 6.5558 2.8302 -1.7681 H 1 noname 0.0246 30 H5 5.0664 3.1427 -2.6914 H 1 noname 0.0246 31 H6 5.4633 1.4856 -2.1767 H 1 noname 0.0246 32 H7 5.0625 1.5346 2.6105 H 1 noname 0.0231 33 H8 3.5731 1.8470 1.6872 H 1 noname 0.0231 34 H9 4.6656 3.1916 2.0958 H 1 noname 0.0231 35 H10 2.3975 1.7657 -2.4426 H 1 noname 0.0399 36 H11 2.5710 0.5523 -1.1520 H 1 noname 0.0399 37 H12 3.9739 0.9905 -2.1560 H 1 noname 0.0399 38 H13 -2.1182 -0.8818 1.4600 H 1 noname 0.0630 39 H14 -1.9271 3.9239 2.0966 H 1 noname 0.0645 40 H15 -2.9483 0.0191 3.5935 H 1 noname 0.0622 41 H16 -2.2585 -0.9844 -0.3453 H 1 noname 0.0630 42 H17 -3.4249 2.4984 3.4932 H 1 noname 0.0623 43 H18 1.6771 -3.7198 -0.8558 H 1 noname 0.0638 44 H19 -2.4685 -3.2764 -1.0600 H 1 noname 0.0622 45 H20 -0.5007 -4.6441 -1.3152 H 1 noname 0.0623 @BOND 1 1 20 1 2 2 9 2 3 6 3 1 4 3 9 1 5 3 11 1 6 4 12 1 7 4 14 2 8 5 12 2 9 5 15 1 10 6 7 1 11 6 8 1 12 6 26 1 13 7 10 1 14 7 27 1 15 7 28 1 16 8 29 1 17 8 30 1 18 8 31 1 19 9 12 1 20 10 32 1 21 10 33 1 22 10 34 1 23 11 35 1 24 11 36 1 25 11 37 1 26 13 14 1 27 13 15 1 28 13 17 2 29 14 16 1 30 15 18 2 31 16 20 1 32 16 21 2 33 17 19 1 34 17 38 1 35 18 22 1 36 18 39 1 37 19 22 2 38 19 40 1 39 20 23 2 40 21 24 1 41 21 41 1 42 22 42 1 43 23 25 1 44 23 43 1 45 24 25 2 46 24 44 1 47 25 45 1 @SUBSTRUCTURE 1 noname 1