@MOLECULE 172227 45 47 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.3802 3.9791 0.1101 Cl 1 noname -0.0721 2 C1 1.5293 2.5229 0.0723 C.2 1 noname 0.0293 3 C2 2.2619 1.3147 -0.1471 C.2 1 noname 0.0238 4 C3 0.1202 2.5598 0.2604 C.2 1 noname -0.0102 5 C4 3.6402 1.3264 -0.3261 C.2 1 noname 0.0200 6 C5 1.5139 0.0877 -0.1748 C.2 1 noname 0.0063 7 C6 -0.5706 1.3225 0.2241 C.2 1 noname -0.0201 8 O1 4.2549 0.2546 -0.5162 O.2 1 noname -0.2946 9 N1 4.3101 2.4865 -0.2950 N.3 1 noname -0.0787 10 C7 0.0726 0.0394 0.0087 C.2 1 noname -0.0233 11 C8 5.7083 2.4983 -0.4766 C.3 1 noname -0.0085 12 C9 -0.7199 -1.2220 -0.0168 C.2 1 noname -0.0059 13 C10 -2.1726 -1.3057 0.1657 C.2 1 noname 0.0112 14 C11 -0.0326 -2.4806 -0.2355 C.2 1 noname -0.0229 15 C12 -2.9601 -0.2916 0.3736 C.1 1 noname -0.0195 16 C13 -2.8779 -2.5391 0.1307 C.2 1 noname 0.0200 17 C14 -0.7709 -3.6875 -0.2624 C.2 1 noname -0.0099 18 C15 -3.5544 0.7309 0.5513 C.1 1 noname -0.0237 19 N2 -2.1315 -3.6638 -0.0822 N.2 1 noname -0.2616 20 C16 -4.3252 -2.6013 0.3127 C.3 1 noname 0.0381 21 C17 -4.0758 1.8978 0.7256 C.2 1 noname -0.0012 22 C18 -4.5462 2.6455 -0.3872 C.2 1 noname 0.0137 23 C19 -4.2468 2.4255 2.0448 C.2 1 noname -0.0240 24 N3 -5.2120 3.8211 -0.1271 N.2 1 noname -0.2580 25 C20 -4.9394 3.6477 2.2918 C.2 1 noname -0.0291 26 C21 -5.4281 4.3218 1.1436 C.2 1 noname -0.0078 27 C22 -6.1729 5.5670 1.3062 C.3 1 noname 0.0297 28 H1 -0.4090 3.4984 0.4256 H 1 noname 0.0638 29 H2 2.0602 -0.8408 -0.3413 H 1 noname 0.0637 30 H3 -1.6503 1.3596 0.3690 H 1 noname 0.0629 31 H4 3.7756 3.3291 -0.1389 H 1 noname 0.1309 32 H5 6.2010 2.5025 0.4957 H 1 noname 0.0396 33 H6 6.0100 1.6109 -1.0330 H 1 noname 0.0396 34 H7 5.9949 3.3908 -1.0330 H 1 noname 0.0396 35 H8 1.0470 -2.5198 -0.3808 H 1 noname 0.0645 36 H9 -0.2846 -4.6495 -0.4242 H 1 noname 0.0839 37 H10 -4.5574 -2.6113 1.3776 H 1 noname 0.0296 38 H11 -4.7876 -1.7304 -0.1518 H 1 noname 0.0296 39 H12 -4.7112 -3.5087 -0.1518 H 1 noname 0.0296 40 H13 -4.3995 2.3242 -1.4183 H 1 noname 0.0852 41 H14 -3.8348 1.8769 2.8918 H 1 noname 0.0636 42 H15 -5.0862 4.0426 3.2971 H 1 noname 0.0642 43 H16 -6.2995 5.7786 2.3680 H 1 noname 0.0295 44 H17 -5.6239 6.3828 0.8361 H 1 noname 0.0295 45 H18 -7.1514 5.4691 0.8361 H 1 noname 0.0295 @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 2 8 5 9 1 9 6 10 2 10 7 10 1 11 9 11 1 12 10 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 2 18 15 18 3 19 16 19 2 20 16 20 1 21 17 19 1 22 18 21 1 23 21 22 2 24 21 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 4 28 1 31 6 29 1 32 7 30 1 33 9 31 1 34 11 32 1 35 11 33 1 36 11 34 1 37 14 35 1 38 17 36 1 39 20 37 1 40 20 38 1 41 20 39 1 42 22 40 1 43 23 41 1 44 25 42 1 45 27 43 1 46 27 44 1 47 27 45 1 @SUBSTRUCTURE 1 noname 1