@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3473 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.5927 1.6981 -3.7564 Cl 1 noname -0.0774 2 C1 3.6436 2.3051 -2.5665 C.2 1 noname 0.0115 3 C2 3.3545 2.2632 -1.1745 C.2 1 noname 0.0254 4 C3 4.8524 2.8672 -3.0174 C.2 1 noname -0.0217 5 C4 4.3024 2.7932 -0.2565 C.2 1 noname 0.0115 6 C5 2.1436 1.6853 -0.7075 C.2 1 noname 0.0287 7 C6 5.7793 3.3872 -2.1044 C.2 1 noname -0.0405 8 Cl2 4.0714 2.7942 1.4283 Cl 1 noname -0.0774 9 C7 5.5053 3.3503 -0.7305 C.2 1 noname -0.0217 10 C8 2.0505 0.3084 -0.3885 C.2 1 noname 0.0663 11 C9 1.0006 2.4983 -0.5545 C.2 1 noname 0.0052 12 N1 0.8615 -0.1804 0.0524 N.2 1 noname -0.1814 13 N2 3.1414 -0.4944 -0.5145 N.3 1 noname -0.1055 14 C10 -0.2052 1.9474 -0.0885 C.2 1 noname 0.0051 15 C11 -0.2514 0.5715 0.2135 C.2 1 noname 0.0613 16 C12 3.2183 -1.8223 -0.2604 C.2 1 noname 0.0455 17 C13 -1.3852 2.6833 0.1035 C.2 1 noname 0.0304 18 N3 -1.3923 0.0056 0.6685 N.2 1 noname -0.1929 19 O1 4.3402 -2.3532 -0.4114 O.2 1 noname -0.2731 20 N4 2.1633 -2.5742 0.1315 N.3 1 noname -0.0544 21 N5 -2.4982 2.0634 0.5645 N.2 1 noname -0.2262 22 C14 -2.5163 0.7396 0.8495 C.2 1 noname 0.0981 23 C15 2.2253 -3.9660 0.4235 C.3 1 noname 0.0291 24 N6 -3.6513 0.1847 1.3115 N.3 1 noname -0.0681 25 C16 1.6863 -4.2129 1.7734 C.2 1 noname -0.0486 26 C17 -3.7683 -1.1961 1.6186 C.3 1 noname 0.0041 27 C18 0.5103 -4.9688 1.9535 C.2 1 noname -0.0531 28 C19 2.3462 -3.6889 2.9054 C.2 1 noname -0.0531 29 C20 -5.1663 -1.5160 2.1746 C.3 1 noname -0.0273 30 C21 -0.0026 -5.1937 3.2434 C.2 1 noname -0.0594 31 C22 1.8341 -3.9128 4.1954 C.2 1 noname -0.0594 32 C23 -6.2803 -1.3140 1.1297 C.3 1 noname -0.0005 33 C24 0.6582 -4.6637 4.3634 C.2 1 noname -0.0613 34 N7 -6.3503 0.0719 0.6208 N.3 1 noname -0.3006 35 C25 -6.8573 1.0049 1.6488 C.3 1 noname 0.0111 36 C26 -7.2303 0.1250 -0.5629 C.3 1 noname 0.0111 37 C27 -6.8884 2.4328 1.0849 C.3 1 noname 0.0108 38 C28 -7.2693 1.5529 -1.1269 C.3 1 noname 0.0108 39 N8 -7.7673 2.4849 -0.0979 N.3 1 noname -0.3037 40 C29 -7.8024 3.8558 -0.6358 C.3 1 noname -0.0132 41 H1 5.0714 2.9022 -4.0152 H 1 noname 0.0638 42 H2 6.6532 3.7922 -2.4394 H 1 noname 0.0623 43 H3 6.1942 3.7333 -0.0794 H 1 noname 0.0638 44 H4 1.0485 3.4953 -0.7775 H 1 noname 0.0638 45 H5 3.9613 -0.0734 -0.8134 H 1 noname 0.1400 46 H6 -1.4123 3.6833 -0.0984 H 1 noname 0.0848 47 H7 1.3024 -2.1381 0.2175 H 1 noname 0.1327 48 H8 1.6273 -4.4889 -0.3253 H 1 noname 0.0483 49 H9 3.2462 -4.3489 0.3696 H 1 noname 0.0483 50 H10 -4.4283 0.7537 1.4256 H 1 noname 0.1312 51 H11 -3.0265 -1.4640 2.3736 H 1 noname 0.0433 52 H12 -3.5934 -1.7910 0.7207 H 1 noname 0.0433 53 H13 0.0222 -5.3558 1.1455 H 1 noname 0.0626 54 H14 3.1991 -3.1409 2.7895 H 1 noname 0.0626 55 H15 -5.3584 -0.9040 3.0546 H 1 noname 0.0293 56 H16 -5.1774 -2.5629 2.4816 H 1 noname 0.0293 57 H17 -0.8557 -5.7397 3.3645 H 1 noname 0.0622 58 H18 2.3151 -3.5288 5.0084 H 1 noname 0.0622 59 H19 -7.2373 -1.5939 1.5737 H 1 noname 0.0431 60 H20 -6.0773 -1.9919 0.2988 H 1 noname 0.0431 61 H21 0.2841 -4.8246 5.2994 H 1 noname 0.0622 62 H22 -7.8633 0.7180 1.9598 H 1 noname 0.0443 63 H23 -6.2024 1.0009 2.5188 H 1 noname 0.0443 64 H24 -8.2423 -0.1839 -0.2969 H 1 noname 0.0443 65 H25 -6.8464 -0.5418 -1.3358 H 1 noname 0.0443 66 H26 -7.2684 3.1058 1.8549 H 1 noname 0.0443 67 H27 -5.8735 2.7349 0.8180 H 1 noname 0.0443 68 H28 -7.9344 1.5719 -1.9897 H 1 noname 0.0443 69 H29 -6.2644 1.8399 -1.4448 H 1 noname 0.0443 70 H30 -8.4704 3.8948 -1.4967 H 1 noname 0.0394 71 H31 -8.1774 4.5398 0.1271 H 1 noname 0.0394 72 H32 -6.8046 4.1728 -0.9418 H 1 noname 0.0394 @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 41 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 42 1 14 9 43 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 44 1 19 12 15 1 20 13 16 1 21 13 45 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 46 1 29 18 22 1 30 20 23 1 31 20 47 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 48 1 36 23 49 1 37 24 26 1 38 24 50 1 39 25 27 2 40 25 28 1 41 26 29 1 42 26 51 1 43 26 52 1 44 27 30 1 45 27 53 1 46 28 31 2 47 28 54 1 48 29 32 1 49 29 55 1 50 29 56 1 51 30 33 2 52 30 57 1 53 31 33 1 54 31 58 1 55 32 34 1 56 32 59 1 57 32 60 1 58 33 61 1 59 34 35 1 60 34 36 1 61 35 37 1 62 35 62 1 63 35 63 1 64 36 38 1 65 36 64 1 66 36 65 1 67 37 39 1 68 37 66 1 69 37 67 1 70 38 39 1 71 38 68 1 72 38 69 1 73 39 40 1 74 40 70 1 75 40 71 1 76 40 72 1 @SUBSTRUCTURE 1 noname 1