@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439762 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 10.1367 -16.9639 6.1616 F 1 noname -0.1536 2 C1 9.0967 -17.6358 6.5727 C.2 1 noname 0.0621 3 C2 8.1507 -18.1217 5.6497 C.2 1 noname 0.0523 4 C3 8.9226 -17.8687 7.9486 C.2 1 noname 0.0275 5 O1 8.2976 -17.8607 4.3188 O.3 1 noname -0.1901 6 C4 7.0257 -18.8287 6.1168 C.2 1 noname -0.0008 7 C5 7.8006 -18.5846 8.4177 C.2 1 noname -0.0130 8 C6 8.5796 -18.8596 3.4299 C.2 1 noname 0.0164 9 C7 6.8497 -19.0536 7.4917 C.2 1 noname -0.0266 10 N1 7.5606 -18.7836 9.7387 N.3 1 noname -0.1294 11 C8 7.7346 -19.0685 2.3190 C.2 1 noname 0.0038 12 C9 9.7385 -19.6475 3.5840 C.2 1 noname -0.0059 13 C10 8.4725 -19.1445 10.6777 C.2 1 noname 0.0848 14 C11 8.0805 -20.0794 1.3881 C.2 1 noname 0.0407 15 C12 6.5616 -18.3155 2.1091 C.2 1 noname 0.0234 16 C13 10.0284 -20.6384 2.6360 C.2 1 noname -0.0051 17 O2 9.6674 -19.3855 10.3947 O.2 1 noname -0.2617 18 N2 8.1035 -19.2605 11.9676 N.3 1 noname 0.0761 19 N3 9.2004 -20.8204 1.5791 N.2 1 noname -0.2634 20 C14 7.2705 -20.3104 0.2662 C.2 1 noname 0.0346 21 C15 5.7366 -18.5505 0.9942 C.2 1 noname 0.0426 22 N4 6.9275 -19.0055 12.3507 N.2 1 noname -0.2603 23 C16 6.1095 -19.5434 0.0572 C.2 1 noname 0.0550 24 O3 4.6156 -17.7705 0.9182 O.3 1 noname -0.2657 25 C17 6.5695 -19.0634 13.6077 C.2 1 noname 0.0177 26 O4 5.3695 -19.7873 -1.0546 O.3 1 noname -0.2611 27 C18 3.5526 -17.9874 -0.0116 C.3 1 noname 0.0424 28 C19 5.2625 -18.7554 13.9997 C.2 1 noname -0.0881 29 C20 5.8494 -19.2713 -2.2985 C.3 1 noname 0.0547 30 N5 4.8124 -18.7863 15.2657 N.3 1 noname -0.0613 31 C21 4.2055 -18.3644 13.1807 C.2 1 noname -0.0274 32 C22 4.8474 -19.6343 -3.4014 C.3 1 noname -0.0162 33 C23 3.5174 -18.4363 15.2987 C.2 1 noname -0.1050 34 C24 3.1055 -18.1633 14.0008 C.2 1 noname -0.0457 35 C25 5.1204 -18.8343 -4.6853 C.3 1 noname 0.0004 36 N6 6.5383 -18.8912 -5.1012 N.3 1 noname -0.3031 37 C26 6.7723 -17.8893 -6.1631 C.3 1 noname -0.0018 38 C27 6.8932 -20.2401 -5.5901 C.3 1 noname -0.0018 39 C28 8.2522 -17.8672 -6.5710 C.3 1 noname -0.0403 40 C29 8.3771 -20.3011 -5.9831 C.3 1 noname -0.0403 41 C30 8.6831 -19.2551 -7.0629 C.3 1 noname -0.0509 42 H1 9.6076 -17.5037 8.6116 H 1 noname 0.0671 43 H2 6.3267 -19.1676 5.4538 H 1 noname 0.0651 44 H3 6.0237 -19.5575 7.8177 H 1 noname 0.0640 45 H4 6.6456 -18.6816 10.0417 H 1 noname 0.1385 46 H5 10.3664 -19.4935 4.3740 H 1 noname 0.0666 47 H6 6.2956 -17.5895 2.7761 H 1 noname 0.0659 48 H7 10.8643 -21.2153 2.7371 H 1 noname 0.0840 49 H8 8.7724 -19.5244 12.6196 H 1 noname 0.1604 50 H9 7.5265 -21.0353 -0.4056 H 1 noname 0.0674 51 H10 7.2514 -19.3314 14.3197 H 1 noname 0.0873 52 H11 3.1856 -19.0123 0.0634 H 1 noname 0.0535 53 H12 3.8915 -17.7874 -1.0275 H 1 noname 0.0535 54 H13 2.7366 -17.3054 0.2244 H 1 noname 0.0535 55 H14 5.9414 -18.1853 -2.2394 H 1 noname 0.0572 56 H15 6.8233 -19.7023 -2.5424 H 1 noname 0.0572 57 H16 5.3444 -19.0262 16.0407 H 1 noname 0.1522 58 H17 4.2334 -18.2433 12.1678 H 1 noname 0.0643 59 H18 4.9054 -20.7042 -3.6053 H 1 noname 0.0303 60 H19 3.8394 -19.4012 -3.0573 H 1 noname 0.0303 61 H20 2.9354 -18.3782 16.1347 H 1 noname 0.0789 62 H21 2.1734 -17.8713 13.7068 H 1 noname 0.0636 63 H22 4.4784 -19.2082 -5.4842 H 1 noname 0.0431 64 H23 4.8503 -17.7953 -4.4852 H 1 noname 0.0431 65 H24 6.5072 -16.8972 -5.7940 H 1 noname 0.0430 66 H25 6.1572 -18.1172 -7.0360 H 1 noname 0.0430 67 H26 6.2792 -20.5001 -6.4540 H 1 noname 0.0430 68 H27 6.7262 -20.9751 -4.8041 H 1 noname 0.0430 69 H28 8.3981 -17.1382 -7.3689 H 1 noname 0.0279 70 H29 8.8591 -17.5832 -5.7110 H 1 noname 0.0279 71 H30 8.9910 -20.1040 -5.1030 H 1 noname 0.0279 72 H31 8.6101 -21.2950 -6.3660 H 1 noname 0.0279 73 H32 9.7540 -19.2501 -7.2729 H 1 noname 0.0267 74 H33 8.1411 -19.5030 -7.9758 H 1 noname 0.0267 @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 42 1 8 5 8 1 9 6 9 2 10 6 43 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 44 1 16 10 13 1 17 10 45 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 46 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 47 1 28 16 19 2 29 16 48 1 30 18 22 1 31 18 49 1 32 20 23 1 33 20 50 1 34 21 24 1 35 21 23 2 36 22 25 2 37 23 26 1 38 24 27 1 39 25 28 1 40 25 51 1 41 26 29 1 42 27 52 1 43 27 53 1 44 27 54 1 45 28 30 1 46 28 31 2 47 29 32 1 48 29 55 1 49 29 56 1 50 30 33 1 51 30 57 1 52 31 34 1 53 31 58 1 54 32 35 1 55 32 59 1 56 32 60 1 57 33 34 2 58 33 61 1 59 34 62 1 60 35 36 1 61 35 63 1 62 35 64 1 63 36 37 1 64 36 38 1 65 37 39 1 66 37 65 1 67 37 66 1 68 38 40 1 69 38 67 1 70 38 68 1 71 39 41 1 72 39 69 1 73 39 70 1 74 40 41 1 75 40 71 1 76 40 72 1 77 41 73 1 78 41 74 1 @SUBSTRUCTURE 1 noname 1