@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447863 50 53 1 SMALL USER_CHARGES @ATOM 1 F1 23.5904 -9.9128 -1.9943 F 1 noname -0.1287 2 C1 23.5683 -8.7787 -1.3533 C.2 1 noname 0.0768 3 N1 24.6743 -7.9956 -1.3302 N.2 1 noname -0.2408 4 C2 22.4053 -8.3606 -0.6862 C.2 1 noname 0.0160 5 C3 24.7163 -6.8046 -0.6832 C.2 1 noname 0.0067 6 C4 22.4082 -7.1306 -0.0022 C.2 1 noname 0.0003 7 C5 23.5782 -6.3435 -0.0021 C.2 1 noname -0.0390 8 N2 21.2702 -6.7585 0.6308 N.3 1 noname -0.1383 9 C6 21.1041 -5.5445 1.3528 C.3 1 noname 0.0241 10 C7 19.6951 -5.4884 1.9559 C.3 1 noname 0.0662 11 O1 18.7220 -5.5784 0.9099 O.3 1 noname -0.2736 12 C8 17.3799 -5.5163 1.1540 C.2 1 noname -0.0024 13 C9 16.8228 -5.4233 2.4470 C.2 1 noname -0.0299 14 C10 16.5208 -5.5463 0.0410 C.2 1 noname -0.0536 15 C11 15.4268 -5.3322 2.6271 C.2 1 noname -0.0227 16 C12 15.1278 -5.4812 0.2120 C.2 1 noname -0.0537 17 N3 14.8667 -5.2602 3.8591 N.3 1 noname -0.0068 18 C13 14.5827 -5.3792 1.5031 C.2 1 noname -0.0701 19 C14 15.1297 -4.3282 4.8192 C.2 1 noname 0.0198 20 C15 15.9676 -3.2051 4.7742 C.2 1 noname 0.0665 21 C16 14.5386 -4.3231 6.0833 C.2 1 noname 0.0528 22 O2 16.6636 -2.8161 3.8122 O.2 1 noname -0.2824 23 N4 15.8926 -2.5610 5.9443 N.3 1 noname 0.0815 24 C17 13.6136 -5.2601 6.5983 C.2 1 noname -0.0343 25 C18 15.0446 -3.2041 6.7513 C.2 1 noname 0.0720 26 C19 12.4325 -4.8230 7.2384 C.2 1 noname -0.0333 27 C20 13.8545 -6.6481 6.4894 C.2 1 noname -0.0333 28 O3 14.7685 -2.8430 7.9164 O.2 1 noname -0.2853 29 C21 11.5134 -5.7520 7.7555 C.2 1 noname -0.0533 30 C22 12.9345 -7.5761 7.0054 C.2 1 noname -0.0533 31 C23 11.7634 -7.1290 7.6385 C.2 1 noname -0.0477 32 H1 21.5682 -8.9436 -0.6982 H 1 noname 0.0687 33 H2 25.5703 -6.2475 -0.6911 H 1 noname 0.0840 34 H3 23.6082 -5.4474 0.4848 H 1 noname 0.0655 35 H4 20.5061 -7.3555 0.5829 H 1 noname 0.1282 36 H5 21.2371 -4.6924 0.6839 H 1 noname 0.0456 37 H6 21.8341 -5.4884 2.1619 H 1 noname 0.0456 38 H7 19.5820 -4.5444 2.4929 H 1 noname 0.0585 39 H8 19.5740 -6.3184 2.6550 H 1 noname 0.0585 40 H9 17.4328 -5.4122 3.2631 H 1 noname 0.0666 41 H10 16.9108 -5.6153 -0.8999 H 1 noname 0.0650 42 H11 14.5117 -5.5082 -0.6008 H 1 noname 0.0624 43 H12 14.1877 -5.9202 4.0662 H 1 noname 0.1343 44 H13 13.5696 -5.3332 1.6211 H 1 noname 0.0639 45 H14 16.3736 -1.7509 6.1693 H 1 noname 0.1407 46 H15 12.2334 -3.8250 7.3325 H 1 noname 0.0629 47 H16 14.7045 -6.9921 6.0384 H 1 noname 0.0629 48 H17 10.6633 -5.4259 8.2165 H 1 noname 0.0622 49 H18 13.1184 -8.5761 6.9225 H 1 noname 0.0622 50 H19 11.0963 -7.8029 8.0146 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 4 32 1 7 5 7 2 8 5 33 1 9 6 8 1 10 6 7 1 11 7 34 1 12 8 9 1 13 8 35 1 14 9 10 1 15 9 36 1 16 9 37 1 17 10 11 1 18 10 38 1 19 10 39 1 20 11 12 1 21 12 13 2 22 12 14 1 23 13 15 1 24 13 40 1 25 14 16 2 26 14 41 1 27 15 17 1 28 15 18 2 29 16 18 1 30 16 42 1 31 17 19 1 32 17 43 1 33 18 44 1 34 19 20 1 35 19 21 2 36 20 22 2 37 20 23 1 38 21 24 1 39 21 25 1 40 23 25 1 41 23 45 1 42 24 26 2 43 24 27 1 44 25 28 2 45 26 29 1 46 26 46 1 47 27 30 2 48 27 47 1 49 29 31 2 50 29 48 1 51 30 31 1 52 30 49 1 53 31 50 1 @SUBSTRUCTURE 1 noname 1