@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3430 52 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1324 3.3295 0.2696 Cl 1 noname -0.0776 2 C1 4.8684 3.5726 1.9316 C.2 1 noname 0.0091 3 C2 3.7164 3.0986 2.6196 C.2 1 noname 0.0251 4 C3 5.8693 4.2726 2.6326 C.2 1 noname -0.0220 5 C4 3.5993 3.3417 4.0166 C.2 1 noname 0.0091 6 C5 2.6994 2.3957 1.9227 C.2 1 noname -0.0074 7 C6 5.7412 4.5086 4.0085 C.2 1 noname -0.0426 8 Cl2 2.2694 2.8358 4.9465 Cl 1 noname -0.0776 9 C7 4.6132 4.0437 4.6965 C.2 1 noname -0.0220 10 C8 2.6113 0.9849 1.9487 C.2 1 noname 0.0526 11 C9 1.7364 3.1077 1.1767 C.2 1 noname -0.0047 12 N1 1.6213 0.3520 1.2738 N.2 1 noname -0.2208 13 N2 3.4862 0.2260 2.6278 N.3 1 noname -0.1126 14 C10 0.7224 2.4208 0.4868 C.2 1 noname -0.0226 15 C11 0.6834 1.0120 0.5529 C.2 1 noname 0.0525 16 C12 -0.2705 3.0549 -0.2770 C.2 1 noname 0.0249 17 N3 -0.2825 0.3241 -0.0989 N.2 1 noname -0.1940 18 N4 -1.2115 2.3119 -0.9079 N.2 1 noname -0.2270 19 C13 -1.2295 0.9591 -0.8268 C.2 1 noname 0.0980 20 N5 -2.1605 0.2222 -1.4577 N.3 1 noname -0.0682 21 C14 -3.1775 0.7832 -2.2716 C.3 1 noname 0.0041 22 C15 -4.0606 -0.3246 -2.8705 C.3 1 noname -0.0273 23 C16 -3.2656 -1.2485 -3.8114 C.3 1 noname -0.0006 24 N6 -2.2627 -2.0365 -3.0594 N.3 1 noname -0.3037 25 C17 -2.8737 -3.2363 -2.4484 C.3 1 noname -0.0046 26 C18 -1.1049 -2.3874 -3.9093 C.3 1 noname -0.0046 27 C19 -2.0758 -3.6682 -1.2114 C.3 1 noname -0.0524 28 C20 -0.1360 -1.2004 -3.9992 C.3 1 noname -0.0524 29 H1 6.7002 4.6166 2.1487 H 1 noname 0.0638 30 H2 6.4711 5.0166 4.5086 H 1 noname 0.0623 31 H3 4.5382 4.2247 5.6996 H 1 noname 0.0638 32 H4 1.7743 4.1287 1.1368 H 1 noname 0.0638 33 H5 4.2082 0.6410 3.1248 H 1 noname 0.1258 34 H6 3.3922 -0.7388 2.6198 H 1 noname 0.1258 35 H7 -0.2905 4.0719 -0.3610 H 1 noname 0.0848 36 H8 -2.1166 -0.7426 -1.3697 H 1 noname 0.1312 37 H9 -3.8025 1.4442 -1.6686 H 1 noname 0.0433 38 H10 -2.7276 1.3592 -3.0815 H 1 noname 0.0433 39 H11 -4.5096 -0.9046 -2.0645 H 1 noname 0.0293 40 H12 -4.8586 0.1463 -3.4435 H 1 noname 0.0293 41 H13 -3.9547 -1.9184 -4.3284 H 1 noname 0.0431 42 H14 -2.7817 -0.6205 -4.5593 H 1 noname 0.0431 43 H15 -3.8907 -3.0183 -2.1203 H 1 noname 0.0427 44 H16 -2.9118 -4.0542 -3.1693 H 1 noname 0.0427 45 H17 -0.5559 -3.2243 -3.4773 H 1 noname 0.0427 46 H18 -1.4369 -2.6713 -4.9092 H 1 noname 0.0427 47 H19 -2.5858 -4.5001 -0.7254 H 1 noname 0.0243 48 H20 -1.0729 -3.9842 -1.4964 H 1 noname 0.0243 49 H21 -2.0059 -2.8333 -0.5134 H 1 noname 0.0243 50 H22 0.7348 -1.4893 -4.5872 H 1 noname 0.0243 51 H23 -0.6200 -0.3484 -4.4732 H 1 noname 0.0243 52 H24 0.1858 -0.9184 -2.9962 H 1 noname 0.0243 @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 4 29 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 30 1 14 9 31 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 32 1 19 12 15 1 20 13 33 1 21 13 34 1 22 14 16 2 23 14 15 1 24 15 17 2 25 16 18 1 26 16 35 1 27 17 19 1 28 18 19 2 29 19 20 1 30 20 21 1 31 20 36 1 32 21 22 1 33 21 37 1 34 21 38 1 35 22 23 1 36 22 39 1 37 22 40 1 38 23 24 1 39 23 41 1 40 23 42 1 41 24 25 1 42 24 26 1 43 25 27 1 44 25 43 1 45 25 44 1 46 26 28 1 47 26 45 1 48 26 46 1 49 27 47 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1