@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446268 58 62 1 SMALL USER_CHARGES @ATOM 1 F1 16.2130 -3.9925 3.8187 F 1 noname -0.1587 2 C1 16.7060 -4.0584 2.6127 C.2 1 noname 0.0471 3 C2 17.5469 -5.1224 2.2317 C.2 1 noname 0.0381 4 C3 16.3939 -3.0484 1.6877 C.2 1 noname 0.0076 5 N1 17.8699 -6.0894 3.1228 N.3 1 noname -0.1118 6 C4 18.0389 -5.1824 0.9127 C.2 1 noname 0.0130 7 C5 16.8979 -3.1114 0.3778 C.2 1 noname -0.0128 8 C6 19.1129 -6.2563 3.6478 C.2 1 noname 0.1217 9 C7 17.7218 -4.1823 -0.0341 C.2 1 noname -0.0068 10 O1 20.0538 -5.4883 3.3458 O.2 1 noname -0.2542 11 N2 19.3988 -7.2343 4.5398 N.3 1 noname -0.1255 12 C8 18.2268 -4.2212 -1.4321 C.3 1 noname 0.4161 13 C9 18.5498 -8.2042 4.9609 C.2 1 noname -0.0158 14 F2 18.9928 -5.3272 -1.7211 F 1 noname -0.1661 15 F3 17.1767 -4.2222 -2.3190 F 1 noname -0.1661 16 F4 19.0038 -3.1162 -1.6831 F 1 noname -0.1661 17 C10 17.8107 -8.9942 4.0569 C.2 1 noname -0.0166 18 C11 18.4658 -8.4752 6.3380 C.2 1 noname -0.0298 19 C12 16.9707 -10.0372 4.5080 C.2 1 noname -0.0309 20 C13 17.6417 -9.5101 6.8060 C.2 1 noname -0.0483 21 C14 16.2496 -10.8421 3.5900 C.2 1 noname -0.0148 22 C15 16.9037 -10.2881 5.8970 C.2 1 noname -0.0424 23 C16 15.6606 -10.4850 2.3731 C.2 1 noname -0.0019 24 C17 16.0076 -12.2151 3.7161 C.2 1 noname -0.1059 25 C18 15.1266 -11.6390 1.8091 C.2 1 noname 0.0622 26 C19 15.5096 -9.2590 1.7001 C.2 1 noname -0.0164 27 N3 15.3445 -12.6660 2.6371 N.3 1 noname -0.0434 28 N4 14.4995 -11.6150 0.6111 N.2 1 noname -0.2513 29 C20 14.8485 -9.2250 0.4461 C.2 1 noname -0.0364 30 C21 14.3615 -10.4509 -0.0757 C.2 1 noname 0.0069 31 C22 14.6605 -8.0029 -0.2557 C.2 1 noname -0.0245 32 C23 14.2634 -6.8269 0.4252 C.2 1 noname -0.0042 33 C24 14.8444 -7.9349 -1.6547 C.2 1 noname -0.0304 34 C25 14.0314 -5.6128 -0.2606 C.2 1 noname -0.0068 35 C26 14.6394 -6.7328 -2.3497 C.2 1 noname -0.0417 36 C27 13.5944 -4.4528 0.4243 C.2 1 noname 0.0081 37 C28 14.2333 -5.5828 -1.6566 C.2 1 noname -0.0172 38 O2 13.4903 -3.3507 -0.1595 O.2 1 noname -0.2976 39 N5 13.2773 -4.4607 1.7293 N.3 1 noname -0.0882 40 H1 15.7898 -2.2713 1.9587 H 1 noname 0.0654 41 H2 17.1599 -6.6674 3.4418 H 1 noname 0.1386 42 H3 18.6388 -5.9633 0.6458 H 1 noname 0.0646 43 H4 16.6538 -2.3753 -0.2851 H 1 noname 0.0629 44 H5 20.2898 -7.2272 4.9229 H 1 noname 0.1385 45 H6 17.9167 -8.8221 3.0560 H 1 noname 0.0645 46 H7 19.0067 -7.9211 7.0030 H 1 noname 0.0639 47 H8 17.5837 -9.7021 7.8060 H 1 noname 0.0623 48 H9 16.3126 -11.0371 6.2611 H 1 noname 0.0629 49 H10 16.3095 -12.8000 4.4961 H 1 noname 0.0796 50 H11 15.8735 -8.4009 2.1151 H 1 noname 0.0637 51 H12 15.0715 -13.5840 2.4822 H 1 noname 0.1537 52 H13 13.8755 -10.4719 -0.9737 H 1 noname 0.0846 53 H14 14.1204 -6.8638 1.4362 H 1 noname 0.0637 54 H15 15.1374 -8.7598 -2.1796 H 1 noname 0.0629 55 H16 14.7824 -6.6958 -3.3586 H 1 noname 0.0623 56 H17 14.0823 -4.7187 -2.1826 H 1 noname 0.0630 57 H18 12.9882 -3.6397 2.1554 H 1 noname 0.1274 58 H19 13.3372 -5.2787 2.2444 H 1 noname 0.1274 @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 40 1 8 5 8 1 9 5 41 1 10 6 9 2 11 6 42 1 12 7 9 1 13 7 43 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 44 1 19 12 14 1 20 12 15 1 21 12 16 1 22 13 17 2 23 13 18 1 24 17 19 1 25 17 45 1 26 18 20 2 27 18 46 1 28 19 21 1 29 19 22 2 30 20 22 1 31 20 47 1 32 21 23 1 33 21 24 2 34 22 48 1 35 23 25 2 36 23 26 1 37 24 27 1 38 24 49 1 39 25 28 1 40 25 27 1 41 26 29 2 42 26 50 1 43 27 51 1 44 28 30 2 45 29 31 1 46 29 30 1 47 30 52 1 48 31 32 2 49 31 33 1 50 32 34 1 51 32 53 1 52 33 35 2 53 33 54 1 54 34 36 1 55 34 37 2 56 35 37 1 57 35 55 1 58 36 38 2 59 36 39 1 60 37 56 1 61 39 57 1 62 39 58 1 @SUBSTRUCTURE 1 noname 1