@MOLECULE 50401254 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.8078 -6.3774 0.0856 Cl 1 noname -0.0431 2 C1 3.8684 -4.9642 0.0304 C.2 1 noname 0.0266 3 N1 4.5603 -3.8332 -0.2910 N.2 1 noname -0.2252 4 C2 2.4690 -4.9735 0.3007 C.2 1 noname 0.0380 5 C3 3.9293 -2.6319 -0.3700 C.2 1 noname -0.0089 6 N2 1.9915 -6.2222 0.6005 N.3 1 noname 0.0969 7 C4 1.7999 -3.7104 0.2186 C.2 1 noname -0.0146 8 C5 2.5379 -2.5357 -0.1189 C.2 1 noname 0.0054 9 S1 0.5278 -6.9317 0.9998 S 1 noname -0.0402 10 N3 2.1297 -1.2493 -0.2549 N.3 1 noname 0.0134 11 O1 0.7458 -8.4846 1.2627 O.2 1 noname -0.1907 12 O2 -0.5002 -6.7361 -0.1973 O.2 1 noname -0.1907 13 C6 -0.1283 -6.1578 2.4866 C.3 1 noname 0.0605 14 C7 1.0767 -0.3718 -0.1989 C.2 1 noname 0.0497 15 N4 1.6981 0.8196 -0.5168 N.2 1 noname -0.2370 16 C8 -0.3589 -0.4150 0.0839 C.2 1 noname 0.0216 17 C9 1.0779 2.0289 -0.5993 C.2 1 noname 0.0382 18 C10 -1.3436 -1.4740 0.4495 C.2 1 noname 0.0829 19 C11 -0.9653 0.8828 -0.0159 C.2 1 noname 0.0248 20 C12 -0.2994 2.0718 -0.3420 C.2 1 noname 0.0169 21 N5 -2.6649 -1.1088 0.6424 N.2 1 noname -0.2163 22 N6 -1.1517 -2.8263 0.6381 N.2 1 noname -0.2377 23 O3 -1.0065 3.2229 -0.3980 O.3 1 noname -0.2688 24 C13 -3.7026 -1.9080 0.9749 C.2 1 noname 0.0966 25 C14 -2.1964 -3.6651 0.9785 C.2 1 noname 0.0688 26 C15 -1.5032 3.4097 -1.7152 C.3 1 noname 0.0768 27 N7 -3.4568 -3.2119 1.1450 N.2 1 noname -0.2266 28 N8 -4.9316 -1.3941 1.1252 N.3 1 noname -0.0771 29 C16 -2.0980 -5.0964 1.1981 C.3 1 noname 0.0696 30 C17 -2.3033 4.7122 -1.7786 C.3 1 noname 0.0703 31 O4 -2.8000 4.8989 -3.0957 O.3 1 noname -0.3821 32 C18 -3.5426 6.1078 -3.1546 C.3 1 noname 0.0357 33 H1 4.5293 -1.7599 -0.6305 H 1 noname 0.0857 34 H2 2.8742 -6.7049 0.5114 H 1 noname 0.1503 35 H3 0.7295 -3.6431 0.4130 H 1 noname 0.0658 36 H4 2.9570 -0.7249 -0.5011 H 1 noname 0.1358 37 H5 -0.4392 -6.9294 3.1910 H 1 noname 0.0440 38 H6 0.6426 -5.5377 2.9439 H 1 noname 0.0440 39 H7 -0.9858 -5.5377 2.2253 H 1 noname 0.0440 40 H8 1.6543 2.9171 -0.8580 H 1 noname 0.0868 41 H9 -2.0347 0.9741 0.1742 H 1 noname 0.0659 42 H10 -0.6211 3.5242 -2.3451 H 1 noname 0.0596 43 H11 -2.1914 2.5819 -1.8865 H 1 noname 0.0596 44 H12 -5.0571 -0.3935 1.1819 H 1 noname 0.1273 45 H13 -5.7320 -2.0075 1.1819 H 1 noname 0.1273 46 H14 -2.0840 -5.2995 2.2689 H 1 noname 0.0312 47 H15 -2.9559 -5.5933 0.7452 H 1 noname 0.0312 48 H16 -1.1801 -5.4712 0.7452 H 1 noname 0.0312 49 H17 -3.1855 4.5976 -1.1487 H 1 noname 0.0590 50 H18 -1.6151 5.5399 -1.6073 H 1 noname 0.0590 51 H19 -3.7550 6.4535 -2.1429 H 1 noname 0.0529 52 H20 -2.9632 6.8648 -3.6831 H 1 noname 0.0529 53 H21 -4.4798 5.9332 -3.6831 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 20 23 1 25 21 24 1 26 22 25 2 27 23 26 1 28 24 27 2 29 24 28 1 30 25 29 1 31 25 27 1 32 26 30 1 33 30 31 1 34 31 32 1 35 5 33 1 36 6 34 1 37 7 35 1 38 10 36 1 39 13 37 1 40 13 38 1 41 13 39 1 42 17 40 1 43 19 41 1 44 26 42 1 45 26 43 1 46 28 44 1 47 28 45 1 48 29 46 1 49 29 47 1 50 29 48 1 51 30 49 1 52 30 50 1 53 32 51 1 54 32 52 1 55 32 53 1 @SUBSTRUCTURE 1 noname 1