@MOLECULE DB02240 58 60 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.5868 1.6942 -0.4222 Cl 1 noname -0.0830 2 C1 1.9139 1.5746 -0.2398 C.2 1 noname -0.0033 3 C2 1.3003 0.2882 -0.2645 C.2 1 noname 0.0150 4 C3 1.1438 2.7648 -0.0640 C.2 1 noname -0.0256 5 C4 -0.1142 0.2284 -0.1076 C.2 1 noname 0.0281 6 C5 -0.2716 2.7184 0.0938 C.2 1 noname -0.0318 7 N1 -0.7322 -0.9764 -0.1281 N.2 1 noname -0.2721 8 C6 -0.8945 1.4406 0.0683 C.2 1 noname -0.0317 9 C7 -2.0799 -1.0890 0.0163 C.2 1 noname 0.0280 10 C8 -2.2844 1.3558 0.2244 C.2 1 noname -0.0052 11 C9 -2.8918 0.0880 0.2233 C.2 1 noname -0.0305 12 C10 -2.6724 -2.3821 -0.0223 C.2 1 noname -0.0011 13 N2 -3.0222 2.4645 0.3724 N.3 1 noname -0.1350 14 C11 -4.2874 -0.0189 0.4791 C.2 1 noname 0.0026 15 C12 -4.0867 -2.4818 0.1616 C.2 1 noname -0.0042 16 C13 -3.4337 2.9277 -0.8942 C.3 1 noname 0.0086 17 C14 -4.8759 -1.3200 0.4357 C.2 1 noname 0.0076 18 C15 -4.2761 4.1937 -0.7253 C.3 1 noname -0.0365 19 C16 -4.2686 1.8480 -1.5856 C.3 1 noname -0.0494 20 O1 -6.2007 -1.4559 0.6572 O.3 1 noname -0.2771 21 C17 -3.4412 5.2734 -0.0339 C.3 1 noname -0.0389 22 C18 -6.8995 -1.3538 -0.5747 C.3 1 noname 0.0423 23 C19 -4.2837 6.5394 0.1350 C.3 1 noname -0.0016 24 N3 -3.4859 7.5711 0.7956 N.3 1 noname -0.3009 25 C20 -4.2909 8.7808 0.9570 C.3 1 noname 0.0119 26 C21 -3.0593 7.0908 2.1089 C.3 1 noname 0.0119 27 C22 -4.7374 9.2834 -0.4174 C.3 1 noname 0.0351 28 C23 -2.2244 8.1705 2.8003 C.3 1 noname 0.0351 29 Cl2 -5.7048 10.7372 -0.2234 Cl 1 noname -0.1252 30 Cl3 -1.7117 7.5933 4.3786 Cl 1 noname -0.1252 31 H1 1.8917 -0.6175 -0.3987 H 1 noname 0.0661 32 H2 1.6481 3.7310 -0.0499 H 1 noname 0.0638 33 H3 -0.8570 3.6279 0.2292 H 1 noname 0.0630 34 H4 -2.0614 -3.2695 -0.1876 H 1 noname 0.0646 35 H5 -3.2297 2.8749 1.2716 H 1 noname 0.1284 36 H6 -4.8849 0.8653 0.7008 H 1 noname 0.0657 37 H7 -4.5697 -3.4564 0.0919 H 1 noname 0.0650 38 H8 -2.5103 3.1298 -1.4370 H 1 noname 0.0465 39 H9 -4.4972 4.5606 -1.7276 H 1 noname 0.0283 40 H10 -5.0900 3.9417 -0.0454 H 1 noname 0.0283 41 H11 -4.7509 1.2242 -0.8331 H 1 noname 0.0246 42 H12 -5.0289 2.3197 -2.2082 H 1 noname 0.0246 43 H13 -3.6208 1.2309 -2.2082 H 1 noname 0.0246 44 H14 -3.2202 4.9065 0.9684 H 1 noname 0.0280 45 H15 -2.6274 5.5254 -0.7139 H 1 noname 0.0280 46 H16 -7.1148 -2.3527 -0.9542 H 1 noname 0.0535 47 H17 -7.8342 -0.8152 -0.4187 H 1 noname 0.0535 48 H18 -6.2860 -0.8152 -1.2969 H 1 noname 0.0535 49 H19 -4.5046 6.9227 -0.8612 H 1 noname 0.0430 50 H20 -5.0973 6.3038 0.8210 H 1 noname 0.0430 51 H21 -5.1845 8.4763 1.5020 H 1 noname 0.0442 52 H22 -3.6235 9.5312 1.3807 H 1 noname 0.0442 53 H23 -3.9714 6.9576 2.6907 H 1 noname 0.0442 54 H24 -2.4047 6.2401 1.9194 H 1 noname 0.0442 55 H25 -3.8080 9.5390 -0.9263 H 1 noname 0.0448 56 H26 -5.3690 8.4841 -0.8050 H 1 noname 0.0448 57 H27 -1.3489 8.2854 2.1612 H 1 noname 0.0448 58 H28 -2.9156 9.0029 2.9325 H 1 noname 0.0448 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 8 1 9 7 9 1 10 8 10 2 11 9 11 1 12 9 12 2 13 10 13 1 14 10 11 1 15 11 14 2 16 12 15 1 17 16 13 1 18 14 17 1 19 15 17 2 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 20 22 1 25 21 23 1 26 23 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 30 1 33 3 31 1 34 4 32 1 35 6 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 16 38 1 41 18 39 1 42 18 40 1 43 19 41 1 44 19 42 1 45 19 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 53 25 51 1 54 25 52 1 55 26 53 1 56 26 54 1 57 27 55 1 58 27 56 1 59 28 57 1 60 28 58 1 @SUBSTRUCTURE 1 noname 1