@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446262 44 47 1 SMALL USER_CHARGES @ATOM 1 F1 27.3765 -11.4444 5.1905 F 1 noname -0.1636 2 C1 26.4545 -12.2913 5.5505 C.2 1 noname 0.0398 3 C2 26.7965 -13.6222 5.8396 C.2 1 noname 0.0194 4 C3 25.1156 -11.8733 5.6506 C.2 1 noname 0.0254 5 C4 25.8045 -14.5441 6.2186 C.2 1 noname 0.0044 6 C5 24.1016 -12.7742 6.0456 C.2 1 noname 0.0139 7 N1 26.1825 -15.8160 6.5017 N.3 1 noname -0.1223 8 C6 24.4685 -14.1071 6.3356 C.2 1 noname -0.0038 9 C7 22.6756 -12.3662 6.1636 C.3 1 noname 0.4162 10 C8 25.6065 -16.9459 6.0257 C.2 1 noname 0.1202 11 F2 22.4395 -11.0482 5.8467 F 1 noname -0.1661 12 F3 21.8986 -13.1261 5.3227 F 1 noname -0.1661 13 F4 22.2356 -12.5551 7.4516 F 1 noname -0.1661 14 O1 26.1054 -18.0238 6.4197 O.2 1 noname -0.2544 15 N2 24.5495 -16.9139 5.1688 N.3 1 noname -0.1253 16 C9 23.8915 -17.9798 4.6449 C.2 1 noname -0.0123 17 C10 22.5005 -17.8608 4.4729 C.2 1 noname -0.0280 18 C11 24.5304 -19.1657 4.2279 C.2 1 noname -0.0280 19 C12 21.7575 -18.9127 3.9100 C.2 1 noname -0.0307 20 C13 23.7884 -20.2166 3.6650 C.2 1 noname -0.0307 21 C14 22.3924 -20.0995 3.4850 C.2 1 noname -0.0365 22 C15 21.6484 -21.1685 2.9311 C.2 1 noname 0.0463 23 C16 20.6163 -21.1524 1.9902 C.2 1 noname 0.0450 24 C17 21.8003 -22.5154 3.2721 C.2 1 noname 0.0486 25 C18 20.0023 -20.1634 1.2003 C.2 1 noname 0.0642 26 C19 20.1773 -22.4643 1.8362 C.2 1 noname 0.1306 27 O2 20.9043 -23.2923 2.6172 O.3 1 noname -0.3401 28 N3 18.9903 -20.5304 0.3743 N.2 1 noname -0.2297 29 N4 20.3833 -18.8794 1.1893 N.3 1 noname -0.1102 30 N5 19.1674 -22.7872 0.9973 N.2 1 noname -0.2015 31 C20 18.5633 -21.8153 0.2704 C.2 1 noname 0.0648 32 H1 27.7694 -13.9231 5.7666 H 1 noname 0.0670 33 H2 24.8825 -10.9023 5.4357 H 1 noname 0.0659 34 H3 26.9654 -15.9309 7.0627 H 1 noname 0.1385 35 H4 23.7495 -14.7671 6.6356 H 1 noname 0.0645 36 H5 24.2035 -16.0389 4.9399 H 1 noname 0.1385 37 H6 22.0194 -17.0088 4.7650 H 1 noname 0.0639 38 H7 25.5413 -19.2666 4.3270 H 1 noname 0.0639 39 H8 20.7455 -18.8076 3.8220 H 1 noname 0.0629 40 H9 24.2773 -21.0645 3.3740 H 1 noname 0.0629 41 H10 22.4792 -22.8723 3.9461 H 1 noname 0.0908 42 H11 19.9222 -18.2484 0.6163 H 1 noname 0.1258 43 H12 21.1282 -18.5834 1.7323 H 1 noname 0.1258 44 H13 17.7983 -22.0502 -0.3624 H 1 noname 0.1063 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 2 7 4 33 1 8 5 7 1 9 5 8 2 10 6 9 1 11 6 8 1 12 7 10 1 13 7 34 1 14 8 35 1 15 9 11 1 16 9 12 1 17 9 13 1 18 10 14 2 19 10 15 1 20 15 16 1 21 15 36 1 22 16 17 2 23 16 18 1 24 17 19 1 25 17 37 1 26 18 20 2 27 18 38 1 28 19 21 2 29 19 39 1 30 20 21 1 31 20 40 1 32 21 22 1 33 22 23 1 34 22 24 2 35 23 25 2 36 23 26 1 37 24 27 1 38 24 41 1 39 25 28 1 40 25 29 1 41 26 30 2 42 26 27 1 43 28 31 2 44 29 42 1 45 29 43 1 46 30 31 1 47 31 44 1 @SUBSTRUCTURE 1 noname 1