@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3465 71 74 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.4156 1.5304 1.0801 Cl 1 noname -0.0774 2 C1 4.4836 2.1824 -0.4887 C.2 1 noname 0.0115 3 C2 3.3705 2.2035 -1.3746 C.2 1 noname 0.0254 4 C3 5.7185 2.7205 -0.8976 C.2 1 noname -0.0217 5 C4 3.5305 2.7685 -2.6705 C.2 1 noname 0.0115 6 C5 2.1225 1.6596 -0.9745 C.2 1 noname 0.0287 7 C6 5.8634 3.2785 -2.1746 C.2 1 noname -0.0405 8 Cl2 2.2805 2.8345 -3.8214 Cl 1 noname -0.0774 9 C7 4.7754 3.3025 -3.0564 C.2 1 noname -0.0217 10 C8 1.8305 0.2806 -1.1125 C.2 1 noname 0.0663 11 C9 1.1375 2.5116 -0.4295 C.2 1 noname 0.0052 12 N1 0.6195 -0.1752 -0.6975 N.2 1 noname -0.1814 13 N2 2.7514 -0.5612 -1.6564 N.3 1 noname -0.1054 14 C10 -0.1044 1.9936 -0.0245 C.2 1 noname 0.0051 15 C11 -0.3415 0.6118 -0.1624 C.2 1 noname 0.0613 16 C12 2.6124 -1.8850 -1.9004 C.2 1 noname 0.0457 17 C13 -1.1424 2.7696 0.5135 C.2 1 noname 0.0304 18 N3 -1.5194 0.0738 0.2265 N.2 1 noname -0.1929 19 O1 3.6013 -2.4570 -2.4093 O.2 1 noname -0.2730 20 N4 1.4784 -2.5800 -1.6403 N.3 1 noname -0.0539 21 N5 -2.3074 2.1777 0.8765 N.2 1 noname -0.2262 22 C14 -2.5035 0.8428 0.7446 C.2 1 noname 0.0981 23 C15 1.2673 -3.9648 -1.8963 C.3 1 noname 0.0182 24 N6 -3.6545 0.2489 1.1026 N.3 1 noname -0.0681 25 C16 1.3783 -4.2878 -3.3992 C.3 1 noname -0.0469 26 C17 2.2392 -4.8448 -1.0863 C.3 1 noname -0.0469 27 C18 -0.1676 -4.2788 -1.4392 C.3 1 noname -0.0469 28 C19 -4.7894 0.9600 1.5696 C.3 1 noname 0.0041 29 C20 -5.9395 -0.0029 1.9087 C.3 1 noname -0.0273 30 C21 -6.2925 -0.9368 0.7357 C.3 1 noname -0.0005 31 N7 -5.2626 -1.9837 0.5548 N.3 1 noname -0.3006 32 C22 -5.2846 -2.5117 -0.8220 C.3 1 noname 0.0111 33 C23 -5.4496 -3.0926 1.5138 C.3 1 noname 0.0111 34 C24 -4.1667 -3.5496 -1.0009 C.3 1 noname 0.0108 35 C25 -4.3377 -4.1345 1.3319 C.3 1 noname 0.0108 36 N8 -4.3588 -4.6585 -0.0469 N.3 1 noname -0.3037 37 C26 -3.2948 -5.6625 -0.2139 C.3 1 noname -0.0132 38 H1 6.5244 2.7105 -0.2686 H 1 noname 0.0638 39 H2 6.7623 3.6665 -2.4625 H 1 noname 0.0623 40 H3 4.9013 3.7106 -3.9844 H 1 noname 0.0638 41 H4 1.3255 3.5126 -0.3304 H 1 noname 0.0638 42 H5 3.6023 -0.1711 -1.9084 H 1 noname 0.1400 43 H6 -1.0305 3.7777 0.6335 H 1 noname 0.0848 44 H7 0.7404 -2.0899 -1.2483 H 1 noname 0.1329 45 H8 -3.7195 -0.7129 1.0046 H 1 noname 0.1312 46 H9 1.0982 -5.3267 -3.5741 H 1 noname 0.0249 47 H10 0.7112 -3.6388 -3.9671 H 1 noname 0.0249 48 H11 2.4012 -4.1377 -3.7451 H 1 noname 0.0249 49 H12 1.9772 -5.8957 -1.2122 H 1 noname 0.0249 50 H13 3.2621 -4.6957 -1.4312 H 1 noname 0.0249 51 H14 2.1772 -4.5857 -0.0283 H 1 noname 0.0249 52 H15 -0.3876 -5.3347 -1.6022 H 1 noname 0.0249 53 H16 -0.2766 -4.0518 -0.3782 H 1 noname 0.0249 54 H17 -0.8796 -3.6768 -2.0062 H 1 noname 0.0249 55 H18 -5.1255 1.6550 0.7967 H 1 noname 0.0433 56 H19 -4.5285 1.5250 2.4656 H 1 noname 0.0433 57 H20 -6.8205 0.5921 2.1527 H 1 noname 0.0293 58 H21 -5.6695 -0.5898 2.7867 H 1 noname 0.0293 59 H22 -6.3696 -0.3268 -0.1661 H 1 noname 0.0431 60 H23 -7.2635 -1.3987 0.9188 H 1 noname 0.0431 61 H24 -5.1176 -1.6976 -1.5289 H 1 noname 0.0443 62 H25 -6.2496 -2.9756 -1.0339 H 1 noname 0.0443 63 H26 -5.4036 -2.7196 2.5358 H 1 noname 0.0443 64 H27 -6.4176 -3.5706 1.3539 H 1 noname 0.0443 65 H28 -3.1998 -3.0696 -0.8359 H 1 noname 0.0443 66 H29 -4.2038 -3.9335 -2.0209 H 1 noname 0.0443 67 H30 -3.3728 -3.6705 1.5469 H 1 noname 0.0443 68 H31 -4.5037 -4.9515 2.0359 H 1 noname 0.0443 69 H32 -3.4789 -6.5044 0.4550 H 1 noname 0.0394 70 H33 -3.2889 -6.0274 -1.2418 H 1 noname 0.0394 71 H34 -2.3219 -5.2294 0.0191 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 38 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 39 1 14 9 40 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 41 1 19 12 15 1 20 13 16 1 21 13 42 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 43 1 29 18 22 1 30 20 23 1 31 20 44 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 28 1 38 24 45 1 39 25 46 1 40 25 47 1 41 25 48 1 42 26 49 1 43 26 50 1 44 26 51 1 45 27 52 1 46 27 53 1 47 27 54 1 48 28 29 1 49 28 55 1 50 28 56 1 51 29 30 1 52 29 57 1 53 29 58 1 54 30 31 1 55 30 59 1 56 30 60 1 57 31 32 1 58 31 33 1 59 32 34 1 60 32 61 1 61 32 62 1 62 33 35 1 63 33 63 1 64 33 64 1 65 34 36 1 66 34 65 1 67 34 66 1 68 35 36 1 69 35 67 1 70 35 68 1 71 36 37 1 72 37 69 1 73 37 70 1 74 37 71 1 @SUBSTRUCTURE 1 noname 1