@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439788 74 78 1 SMALL USER_CHARGES @ATOM 1 F1 10.7448 -3.1622 5.9790 F 1 noname -0.1536 2 C1 9.5927 -3.7132 6.2450 C.2 1 noname 0.0621 3 C2 8.7907 -4.2291 5.2081 C.2 1 noname 0.0523 4 C3 9.1547 -3.7861 7.5791 C.2 1 noname 0.0275 5 O1 9.2046 -4.1151 3.9121 O.3 1 noname -0.1901 6 C4 7.5426 -4.8041 5.5181 C.2 1 noname -0.0008 7 C5 7.9086 -4.3681 7.8901 C.2 1 noname -0.0130 8 C6 9.4316 -5.2130 3.1281 C.2 1 noname 0.0164 9 C7 7.1016 -4.8680 6.8511 C.2 1 noname -0.0266 10 N1 7.4406 -4.4080 9.1612 N.3 1 noname -0.1294 11 C8 8.7845 -5.3260 1.8782 C.2 1 noname 0.0038 12 C9 10.3545 -6.2000 3.5292 C.2 1 noname -0.0059 13 C10 8.0905 -4.9510 10.2212 C.2 1 noname 0.0847 14 C11 9.0885 -6.4439 1.0602 C.2 1 noname 0.0407 15 C12 7.8465 -4.3759 1.4252 C.2 1 noname 0.0234 16 C13 10.6155 -7.2860 2.6802 C.2 1 noname -0.0051 17 O2 9.2025 -5.5129 10.1023 O.2 1 noname -0.2617 18 N2 7.5465 -4.9069 11.4523 N.3 1 noname 0.0752 19 N3 9.9814 -7.3709 1.4863 N.2 1 noname -0.2634 20 C14 8.4704 -6.5889 -0.1916 C.2 1 noname 0.0346 21 C15 7.2224 -4.5179 0.1663 C.2 1 noname 0.0426 22 N4 6.4464 -4.3279 11.6793 N.2 1 noname -0.2662 23 C16 7.5543 -5.6248 -0.6446 C.2 1 noname 0.0550 24 O3 6.2903 -3.6339 -0.3066 O.3 1 noname -0.2657 25 C17 5.9164 -4.2898 12.8454 C.2 1 noname 0.0137 26 O4 6.9853 -5.8218 -1.8635 O.3 1 noname -0.2611 27 C18 5.8433 -2.5008 0.4423 C.3 1 noname 0.0424 28 C19 4.7213 -3.6418 13.0904 C.2 1 noname -0.0332 29 C20 7.2253 -4.8797 -2.9135 C.3 1 noname 0.0547 30 C21 4.0803 -2.8517 12.1085 C.2 1 noname -0.0369 31 C22 4.1203 -3.7567 14.3635 C.2 1 noname -0.0369 32 C23 6.4232 -5.2927 -4.1565 C.3 1 noname -0.0162 33 C24 2.8713 -2.1927 12.3936 C.2 1 noname -0.0543 34 C25 2.9122 -3.0987 14.6495 C.2 1 noname -0.0543 35 C26 4.9332 -5.4816 -3.8254 C.3 1 noname 0.0006 36 C27 2.2882 -2.3157 13.6656 C.2 1 noname -0.0530 37 N5 4.3811 -4.3266 -3.0883 N.3 1 noname -0.2986 38 C28 3.0950 -4.6965 -2.4633 C.3 1 noname 0.0219 39 C29 4.1881 -3.1645 -3.9803 C.3 1 noname 0.0219 40 C30 2.5510 -3.5095 -1.6572 C.3 1 noname 0.0595 41 C31 3.6270 -1.9794 -3.1802 C.3 1 noname 0.0595 42 O5 2.4310 -2.3744 -2.5112 O.3 1 noname -0.3786 43 H1 9.7376 -3.4050 8.3261 H 1 noname 0.0671 44 H2 6.9486 -5.1651 4.7712 H 1 noname 0.0651 45 H3 6.1915 -5.2790 7.0622 H 1 noname 0.0640 46 H4 6.5555 -4.0460 9.3262 H 1 noname 0.1385 47 H5 10.8385 -6.1240 4.4233 H 1 noname 0.0666 48 H6 7.6084 -3.5799 2.0173 H 1 noname 0.0659 49 H7 11.2834 -8.0049 2.9573 H 1 noname 0.0840 50 H8 8.0284 -5.3179 12.1873 H 1 noname 0.1604 51 H9 8.6903 -7.3949 -0.7776 H 1 noname 0.0674 52 H10 6.3854 -4.7408 13.5964 H 1 noname 0.0859 53 H11 5.1102 -1.9538 -0.1495 H 1 noname 0.0535 54 H12 5.3742 -2.8248 1.3724 H 1 noname 0.0535 55 H13 6.6793 -1.8368 0.6644 H 1 noname 0.0535 56 H14 6.9172 -3.8767 -2.6165 H 1 noname 0.0572 57 H15 8.2872 -4.8657 -3.1645 H 1 noname 0.0572 58 H16 4.4922 -2.7487 11.1805 H 1 noname 0.0629 59 H17 4.5622 -4.3217 15.0905 H 1 noname 0.0629 60 H18 6.5382 -4.5296 -4.9254 H 1 noname 0.0303 61 H19 6.8202 -6.2346 -4.5364 H 1 noname 0.0303 62 H20 2.4202 -1.6236 11.6776 H 1 noname 0.0622 63 H21 2.4892 -3.1886 15.5746 H 1 noname 0.0622 64 H22 4.3751 -5.6436 -4.7494 H 1 noname 0.0431 65 H23 4.8441 -6.3776 -3.2094 H 1 noname 0.0431 66 H24 1.4112 -1.8356 13.8726 H 1 noname 0.0622 67 H25 2.3690 -4.9765 -3.2282 H 1 noname 0.0454 68 H26 3.2430 -5.5375 -1.7842 H 1 noname 0.0454 69 H27 5.1411 -2.8635 -4.4152 H 1 noname 0.0454 70 H28 3.4920 -3.4165 -4.7823 H 1 noname 0.0454 71 H29 1.5720 -3.7614 -1.2482 H 1 noname 0.0579 72 H30 3.2340 -3.2834 -0.8372 H 1 noname 0.0579 73 H31 3.4060 -1.1534 -3.8572 H 1 noname 0.0579 74 H32 4.3660 -1.6544 -2.4472 H 1 noname 0.0579 @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 43 1 8 5 8 1 9 6 9 2 10 6 44 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 45 1 16 10 13 1 17 10 46 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 47 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 48 1 28 16 19 2 29 16 49 1 30 18 22 1 31 18 50 1 32 20 23 1 33 20 51 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 52 1 41 26 29 1 42 27 53 1 43 27 54 1 44 27 55 1 45 28 30 2 46 28 31 1 47 29 32 1 48 29 56 1 49 29 57 1 50 30 33 1 51 30 58 1 52 31 34 2 53 31 59 1 54 32 35 1 55 32 60 1 56 32 61 1 57 33 36 2 58 33 62 1 59 34 36 1 60 34 63 1 61 35 37 1 62 35 64 1 63 35 65 1 64 36 66 1 65 37 38 1 66 37 39 1 67 38 40 1 68 38 67 1 69 38 68 1 70 39 41 1 71 39 69 1 72 39 70 1 73 40 42 1 74 40 71 1 75 40 72 1 76 41 42 1 77 41 73 1 78 41 74 1 @SUBSTRUCTURE 1 noname 1