@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3476 82 85 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.6725 -6.2872 0.8965 Cl 1 noname -0.0774 2 C1 17.7814 -6.0912 -0.7894 C.2 1 noname 0.0115 3 C2 16.7013 -6.3491 -1.6793 C.2 1 noname 0.0254 4 C3 19.0243 -5.6611 -1.2944 C.2 1 noname -0.0217 5 C4 16.9013 -6.1631 -3.0753 C.2 1 noname 0.0115 6 C5 15.4482 -6.7931 -1.1803 C.2 1 noname 0.0287 7 C6 19.2093 -5.4851 -2.6713 C.2 1 noname -0.0405 8 Cl2 15.6892 -6.4240 -4.2383 Cl 1 noname -0.0774 9 C7 18.1532 -5.7330 -3.5573 C.2 1 noname -0.0217 10 C8 15.0692 -8.1580 -1.2282 C.2 1 noname 0.0663 11 C9 14.5352 -5.8530 -0.6462 C.2 1 noname 0.0052 12 N1 13.8711 -8.5130 -0.7012 N.2 1 noname -0.1814 13 N2 15.8701 -9.1020 -1.7982 N.3 1 noname -0.1056 14 C10 13.2871 -6.2730 -0.1481 C.2 1 noname 0.0050 15 C11 12.9910 -7.6479 -0.1611 C.2 1 noname 0.0613 16 C12 15.5451 -10.3989 -2.0421 C.2 1 noname 0.0446 17 C13 12.2910 -5.4219 0.3588 C.2 1 noname 0.0304 18 N3 11.8249 -8.1119 0.3308 N.2 1 noname -0.1929 19 O1 16.4170 -11.1139 -2.5831 O.2 1 noname -0.2733 20 N4 14.3190 -10.9089 -1.7791 N.3 1 noname -0.0566 21 N5 11.1220 -5.9429 0.8128 N.2 1 noname -0.2262 22 C14 10.8809 -7.2768 0.8169 C.2 1 noname 0.0981 23 C15 13.8630 -12.2139 -2.1011 C.3 1 noname 0.0171 24 N6 9.7118 -7.7528 1.2909 N.3 1 noname -0.0681 25 C16 12.6969 -12.1198 -3.1030 C.3 1 noname 0.0180 26 C17 9.4408 -9.1377 1.4910 C.3 1 noname 0.0041 27 N7 11.8178 -11.0417 -2.7790 N.3 1 noname -0.0371 28 C18 9.4537 -10.0107 0.2200 C.3 1 noname -0.0273 29 C19 11.6258 -9.9656 -3.5740 C.2 1 noname 0.0487 30 C20 8.3207 -9.6537 -0.7549 C.3 1 noname -0.0005 31 O2 12.1678 -9.9066 -4.6989 O.2 1 noname -0.2530 32 O3 10.8638 -8.9416 -3.0999 O.3 1 noname -0.1970 33 N8 8.4836 -10.3326 -2.0598 N.3 1 noname -0.3006 34 C21 10.7867 -7.6605 -3.7459 C.3 1 noname 0.0710 35 C22 7.3935 -9.9106 -2.9617 C.3 1 noname 0.0111 36 C23 8.4696 -11.8056 -1.9278 C.3 1 noname 0.0111 37 C24 9.9407 -6.7594 -2.8318 C.3 1 noname -0.0357 38 C25 12.1757 -7.0115 -3.8998 C.3 1 noname -0.0357 39 C26 10.0847 -7.7395 -5.1148 C.3 1 noname -0.0357 40 C27 7.5435 -10.5796 -4.3357 C.3 1 noname 0.0108 41 C28 8.5955 -12.4765 -3.3037 C.3 1 noname 0.0108 42 N9 7.4954 -12.0445 -4.1846 N.3 1 noname -0.3037 43 C29 7.6284 -12.6885 -5.5026 C.3 1 noname -0.0132 44 H1 19.8063 -5.4741 -0.6633 H 1 noname 0.0638 45 H2 20.1142 -5.1760 -3.0293 H 1 noname 0.0623 46 H3 18.3072 -5.5970 -4.5582 H 1 noname 0.0638 47 H4 14.7771 -4.8610 -0.6272 H 1 noname 0.0638 48 H5 16.7471 -8.8149 -2.0951 H 1 noname 0.1400 49 H6 12.4360 -4.4108 0.3818 H 1 noname 0.0848 50 H7 13.6679 -10.3188 -1.3770 H 1 noname 0.1324 51 H8 14.6569 -12.8298 -2.5280 H 1 noname 0.0446 52 H9 13.5079 -12.6878 -1.1850 H 1 noname 0.0446 53 H10 9.0498 -7.1087 1.5840 H 1 noname 0.1312 54 H11 13.1178 -12.0047 -4.1040 H 1 noname 0.0447 55 H12 12.1328 -13.0528 -3.0770 H 1 noname 0.0447 56 H13 8.4567 -9.2237 1.9540 H 1 noname 0.0433 57 H14 10.1777 -9.5407 2.1890 H 1 noname 0.0433 58 H15 11.3698 -11.0516 -1.9199 H 1 noname 0.1334 59 H16 9.3307 -11.0457 0.5371 H 1 noname 0.0293 60 H17 10.4077 -9.9237 -0.2969 H 1 noname 0.0293 61 H18 8.3356 -8.5746 -0.9158 H 1 noname 0.0431 62 H19 7.3656 -9.9286 -0.3038 H 1 noname 0.0431 63 H20 7.4245 -8.8295 -3.0977 H 1 noname 0.0443 64 H21 6.4255 -10.1845 -2.5367 H 1 noname 0.0443 65 H22 9.3155 -12.1335 -1.3257 H 1 noname 0.0443 66 H23 7.5435 -12.1315 -1.4517 H 1 noname 0.0443 67 H24 9.8436 -5.7654 -3.2698 H 1 noname 0.0259 68 H25 8.9486 -7.1904 -2.7038 H 1 noname 0.0259 69 H26 10.4186 -6.6744 -1.8578 H 1 noname 0.0259 70 H27 12.0706 -5.9814 -4.2418 H 1 noname 0.0259 71 H28 12.6907 -7.0164 -2.9408 H 1 noname 0.0259 72 H29 12.7737 -7.5604 -4.6258 H 1 noname 0.0259 73 H30 10.0077 -6.7414 -5.5468 H 1 noname 0.0259 74 H31 10.6476 -8.3734 -5.7978 H 1 noname 0.0259 75 H32 9.0826 -8.1474 -4.9908 H 1 noname 0.0259 76 H33 6.7264 -10.2495 -4.9776 H 1 noname 0.0443 77 H34 8.4925 -10.2795 -4.7817 H 1 noname 0.0443 78 H35 8.5515 -13.5585 -3.1697 H 1 noname 0.0443 79 H36 9.5585 -12.2135 -3.7457 H 1 noname 0.0443 80 H37 7.5943 -13.7724 -5.3866 H 1 noname 0.0394 81 H38 6.8033 -12.3814 -6.1456 H 1 noname 0.0394 82 H39 8.5723 -12.4084 -5.9725 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 44 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 45 1 14 9 46 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 47 1 19 12 15 1 20 13 16 1 21 13 48 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 49 1 29 18 22 1 30 20 23 1 31 20 50 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 51 1 36 23 52 1 37 24 26 1 38 24 53 1 39 25 27 1 40 25 54 1 41 25 55 1 42 26 28 1 43 26 56 1 44 26 57 1 45 27 29 1 46 27 58 1 47 28 30 1 48 28 59 1 49 28 60 1 50 29 31 2 51 29 32 1 52 30 33 1 53 30 61 1 54 30 62 1 55 32 34 1 56 33 35 1 57 33 36 1 58 34 37 1 59 34 38 1 60 34 39 1 61 35 40 1 62 35 63 1 63 35 64 1 64 36 41 1 65 36 65 1 66 36 66 1 67 37 67 1 68 37 68 1 69 37 69 1 70 38 70 1 71 38 71 1 72 38 72 1 73 39 73 1 74 39 74 1 75 39 75 1 76 40 42 1 77 40 76 1 78 40 77 1 79 41 42 1 80 41 78 1 81 41 79 1 82 42 43 1 83 43 80 1 84 43 81 1 85 43 82 1 @SUBSTRUCTURE 1 noname 1