@MOLECULE 91827016 62 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 -4.3488 0.4791 0.6311 Cl 1 noname -0.0815 2 Cl2 0.9845 6.9045 1.1187 Cl 1 noname -0.0811 3 N1 3.8895 -1.5473 -5.6483 N.3 1 noname -0.3038 4 N2 2.0698 -1.4948 0.2175 N.3 1 noname -0.1371 5 N3 0.3578 2.2631 -0.1354 N.2 1 noname -0.2753 6 C1 2.9533 -1.1947 -1.9954 C.3 1 noname -0.0365 7 C2 2.1168 -2.0765 -1.0661 C.3 1 noname 0.0086 8 C3 3.0043 -1.8259 -3.3881 C.3 1 noname -0.0389 9 C4 3.8408 -0.9441 -4.3174 C.3 1 noname -0.0018 10 C5 2.7514 -3.4657 -0.9734 C.3 1 noname -0.0494 11 C6 4.6888 -0.7047 -6.5363 C.3 1 noname -0.0046 12 C7 4.4959 -2.8747 -5.5598 C.3 1 noname -0.0046 13 C8 1.5141 -0.2781 0.1364 C.2 1 noname -0.0078 14 C9 0.1097 -0.1292 0.2771 C.2 1 noname -0.0306 15 C10 4.0543 0.6845 -6.6289 C.3 1 noname -0.0524 16 C11 4.5469 -3.5060 -6.9526 C.3 1 noname -0.0524 17 C12 2.3306 0.8610 -0.0903 C.2 1 noname -0.0336 18 C13 -0.4638 1.1956 0.1290 C.2 1 noname 0.0372 19 C14 1.7232 2.1394 -0.2192 C.2 1 noname 0.0064 20 C15 -0.7177 -1.2515 0.5170 C.2 1 noname -0.0261 21 C16 -1.8566 1.4009 0.2303 C.2 1 noname 0.0174 22 C17 -2.1191 -1.0357 0.6220 C.2 1 noname -0.0241 23 C18 -2.6807 0.2727 0.4859 C.2 1 noname 0.0034 24 C19 2.4941 3.2407 -0.4257 C.2 1 noname -0.0106 25 C20 2.0945 4.4263 0.0254 C.2 1 noname -0.0254 26 C21 2.8654 5.5275 -0.1811 C.2 1 noname -0.0120 27 C22 2.4477 6.7666 0.2904 C.2 1 noname -0.0056 28 C23 4.0710 5.4139 -0.8635 C.2 1 noname -0.0433 29 C24 3.2356 7.8921 0.0794 C.2 1 noname -0.0257 30 C25 4.8589 6.5394 -1.0745 C.2 1 noname -0.0562 31 C26 4.4412 7.7785 -0.6031 C.2 1 noname -0.0544 32 H1 2.5012 -0.2050 -2.0613 H 1 noname 0.0283 33 H2 3.9649 -1.1064 -1.5992 H 1 noname 0.0283 34 H3 1.1052 -2.1648 -1.4622 H 1 noname 0.0465 35 H4 1.9927 -1.9143 -3.7843 H 1 noname 0.0280 36 H5 3.4564 -2.8156 -3.3222 H 1 noname 0.0280 37 H6 3.3887 0.0455 -4.3834 H 1 noname 0.0430 38 H7 4.8524 -0.8558 -3.9213 H 1 noname 0.0430 39 H8 2.9701 -1.4162 0.5700 H 1 noname 0.1284 40 H9 2.7877 -3.9154 -1.9657 H 1 noname 0.0246 41 H10 2.1555 -4.0939 -0.3114 H 1 noname 0.0246 42 H11 3.7630 -3.3773 -0.5773 H 1 noname 0.0246 43 H12 3.9000 -3.5029 -4.8977 H 1 noname 0.0427 44 H13 5.5075 -2.7864 -5.1636 H 1 noname 0.0427 45 H14 4.7252 -1.1544 -7.5285 H 1 noname 0.0427 46 H15 5.7004 -0.6163 -6.1401 H 1 noname 0.0427 47 H16 4.6502 1.3127 -7.2910 H 1 noname 0.0243 48 H17 3.0427 0.5961 -7.0251 H 1 noname 0.0243 49 H18 4.0179 1.1342 -5.6367 H 1 noname 0.0243 50 H19 4.9989 -4.4956 -6.8866 H 1 noname 0.0243 51 H20 3.5353 -3.5943 -7.3487 H 1 noname 0.0243 52 H21 5.1428 -2.8777 -7.6146 H 1 noname 0.0243 53 H22 3.3435 0.7629 -0.1599 H 1 noname 0.0662 54 H23 -0.3212 -2.1865 0.6116 H 1 noname 0.0630 55 H24 -2.2593 2.3319 0.1232 H 1 noname 0.0661 56 H25 -2.7357 -1.8290 0.7978 H 1 noname 0.0638 57 H26 3.3528 3.1597 -0.9118 H 1 noname 0.0645 58 H27 1.2358 4.5072 0.5115 H 1 noname 0.0630 59 H28 4.3775 4.5046 -1.2095 H 1 noname 0.0629 60 H29 2.9291 8.8014 0.4253 H 1 noname 0.0638 61 H30 5.7435 6.4560 -1.5753 H 1 noname 0.0622 62 H31 5.0194 8.6044 -0.7579 H 1 noname 0.0623 @BOND 1 1 23 1 2 2 27 1 3 3 9 1 4 3 11 1 5 3 12 1 6 7 4 1 7 4 13 1 8 4 39 1 9 5 18 2 10 5 19 1 11 6 7 1 12 6 8 1 13 6 32 1 14 6 33 1 15 7 10 1 16 7 34 1 17 8 9 1 18 8 35 1 19 8 36 1 20 9 37 1 21 9 38 1 22 10 40 1 23 10 41 1 24 10 42 1 25 11 15 1 26 11 45 1 27 11 46 1 28 12 16 1 29 12 43 1 30 12 44 1 31 13 14 2 32 13 17 1 33 14 18 1 34 14 20 1 35 15 47 1 36 15 48 1 37 15 49 1 38 16 50 1 39 16 51 1 40 16 52 1 41 17 19 2 42 17 53 1 43 18 21 1 44 19 24 1 45 20 22 2 46 20 54 1 47 21 23 2 48 21 55 1 49 22 23 1 50 22 56 1 51 24 25 2 52 24 57 1 53 25 26 1 54 25 58 1 55 26 27 1 56 26 28 2 57 27 29 2 58 28 30 1 59 28 59 1 60 29 31 1 61 29 60 1 62 30 31 2 63 30 61 1 64 31 62 1 @SUBSTRUCTURE 1 noname 1