@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439789 81 85 1 SMALL USER_CHARGES @ATOM 1 F1 22.8107 -19.9397 5.2254 F 1 noname -0.1536 2 C1 23.2316 -19.0047 6.0315 C.2 1 noname 0.0620 3 C2 23.7555 -17.7878 5.5385 C.2 1 noname 0.0521 4 C3 23.1266 -19.2177 7.4184 C.2 1 noname 0.0273 5 O1 23.8595 -17.4818 4.2077 O.3 1 noname -0.1901 6 C4 24.1405 -16.7897 6.4505 C.2 1 noname -0.0009 7 C5 23.5405 -18.2257 8.3324 C.2 1 noname -0.0131 8 C6 24.3654 -18.3457 3.2758 C.2 1 noname 0.0164 9 C7 24.0354 -17.0067 7.8345 C.2 1 noname -0.0268 10 N1 23.4315 -18.3566 9.6804 N.3 1 noname -0.1326 11 C8 23.5854 -18.6986 2.1539 C.2 1 noname 0.0038 12 C9 25.6693 -18.8606 3.4108 C.2 1 noname -0.0059 13 C10 23.6094 -19.4875 10.4084 C.2 1 noname 0.0540 14 C11 24.1403 -19.5845 1.1970 C.2 1 noname 0.0407 15 C12 22.2765 -18.2106 1.9619 C.2 1 noname 0.0234 16 C13 26.1703 -19.7295 2.4319 C.2 1 noname -0.0051 17 O2 23.9213 -20.5844 9.8945 O.2 1 noname -0.2675 18 N2 23.4584 -19.4545 11.7444 N.3 1 noname -0.0516 19 N3 25.3982 -20.0615 1.3690 N.2 1 noname -0.2634 20 C14 23.3873 -19.9775 0.0781 C.2 1 noname 0.0346 21 C15 21.5255 -18.5945 0.8370 C.2 1 noname 0.0426 22 N4 23.1243 -18.3215 12.3964 N.3 1 noname -0.2009 23 C16 22.0773 -19.5004 -0.0968 C.2 1 noname 0.0550 24 O3 20.2675 -18.0825 0.7181 O.3 1 noname -0.2657 25 C17 21.8564 -18.5344 13.1074 C.3 1 noname 0.0385 26 O4 21.3763 -19.9384 -1.1757 O.3 1 noname -0.2611 27 C18 19.8925 -17.3625 -0.4597 C.3 1 noname 0.0424 28 C19 21.4473 -17.2894 13.7884 C.2 1 noname 0.0009 29 C20 20.2173 -20.7473 -0.9536 C.3 1 noname 0.0547 30 C21 21.3273 -17.2034 15.1944 C.2 1 noname 0.0473 31 C22 21.1583 -16.1515 13.0075 C.2 1 noname -0.0201 32 C23 19.4933 -20.9523 -2.2905 C.3 1 noname -0.0162 33 F2 21.5812 -18.2283 15.9604 F 1 noname -0.1612 34 C24 20.9272 -15.9974 15.7994 C.2 1 noname 0.0446 35 C25 20.7593 -14.9475 13.6126 C.2 1 noname -0.0093 36 C26 18.1813 -21.7342 -2.1015 C.3 1 noname 0.0004 37 C27 20.6432 -14.8694 15.0105 C.2 1 noname 0.0393 38 N5 17.3283 -21.1602 -1.0395 N.3 1 noname -0.3031 39 F3 20.2732 -13.7545 15.5735 F 1 noname -0.1633 40 C28 16.7953 -19.8352 -1.4234 C.3 1 noname -0.0015 41 C29 16.2164 -22.0851 -0.7404 C.3 1 noname -0.0015 42 C30 15.9843 -19.2302 -0.2684 C.3 1 noname -0.0378 43 C31 15.3904 -21.5601 0.4434 C.3 1 noname -0.0378 44 C32 14.8283 -20.1671 0.1165 C.3 1 noname -0.0418 45 C33 14.0613 -19.6011 1.3204 C.3 1 noname -0.0624 46 H1 22.7315 -20.0946 7.7615 H 1 noname 0.0671 47 H2 24.4994 -15.8987 6.1046 H 1 noname 0.0651 48 H3 24.3224 -16.2687 8.4785 H 1 noname 0.0640 49 H4 23.2414 -17.5506 10.1854 H 1 noname 0.1385 50 H5 26.2472 -18.6036 4.2118 H 1 noname 0.0666 51 H6 21.8604 -17.5716 2.6419 H 1 noname 0.0659 52 H7 27.1132 -20.1125 2.5179 H 1 noname 0.0840 53 H8 23.5883 -20.2754 12.2464 H 1 noname 0.1519 54 H9 23.7863 -20.6254 -0.6028 H 1 noname 0.0674 55 H10 23.8432 -18.1505 13.1044 H 1 noname 0.1420 56 H11 21.9823 -19.3513 13.8184 H 1 noname 0.0494 57 H12 21.0803 -18.8184 12.3935 H 1 noname 0.0494 58 H13 18.8805 -16.9805 -0.3287 H 1 noname 0.0535 59 H14 20.5694 -16.5215 -0.6167 H 1 noname 0.0535 60 H15 19.9084 -18.0074 -1.3376 H 1 noname 0.0535 61 H16 20.5122 -21.7162 -0.5476 H 1 noname 0.0572 62 H17 19.5383 -20.2583 -0.2536 H 1 noname 0.0572 63 H18 21.2372 -16.1994 11.9916 H 1 noname 0.0628 64 H19 19.2823 -19.9823 -2.7394 H 1 noname 0.0303 65 H20 20.1442 -21.5092 -2.9654 H 1 noname 0.0303 66 H21 20.8422 -15.9404 16.8164 H 1 noname 0.0684 67 H22 20.5532 -14.1325 13.0336 H 1 noname 0.0653 68 H23 17.6383 -21.7552 -3.0484 H 1 noname 0.0431 69 H24 18.4463 -22.7581 -1.8314 H 1 noname 0.0431 70 H25 16.1603 -19.9252 -2.3073 H 1 noname 0.0430 71 H26 17.6132 -19.1512 -1.6454 H 1 noname 0.0430 72 H27 15.5713 -22.1951 -1.6144 H 1 noname 0.0430 73 H28 16.6153 -23.0630 -0.4704 H 1 noname 0.0430 74 H29 16.6423 -19.0872 0.5905 H 1 noname 0.0282 75 H30 15.5853 -18.2642 -0.5764 H 1 noname 0.0282 76 H31 16.0283 -21.5001 1.3254 H 1 noname 0.0282 77 H32 14.5683 -22.2480 0.6425 H 1 noname 0.0282 78 H33 14.1423 -20.2501 -0.7283 H 1 noname 0.0301 79 H34 13.2353 -20.2660 1.5745 H 1 noname 0.0233 80 H35 14.7272 -19.5121 2.1794 H 1 noname 0.0233 81 H36 13.6623 -18.6171 1.0725 H 1 noname 0.0233 @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 46 1 8 5 8 1 9 6 9 2 10 6 47 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 48 1 16 10 13 1 17 10 49 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 50 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 51 1 28 16 19 2 29 16 52 1 30 18 22 1 31 18 53 1 32 20 23 1 33 20 54 1 34 21 24 1 35 21 23 2 36 22 25 1 37 22 55 1 38 23 26 1 39 24 27 1 40 25 28 1 41 25 56 1 42 25 57 1 43 26 29 1 44 27 58 1 45 27 59 1 46 27 60 1 47 28 30 2 48 28 31 1 49 29 32 1 50 29 61 1 51 29 62 1 52 30 33 1 53 30 34 1 54 31 35 2 55 31 63 1 56 32 36 1 57 32 64 1 58 32 65 1 59 34 37 2 60 34 66 1 61 35 37 1 62 35 67 1 63 36 38 1 64 36 68 1 65 36 69 1 66 37 39 1 67 38 40 1 68 38 41 1 69 40 42 1 70 40 70 1 71 40 71 1 72 41 43 1 73 41 72 1 74 41 73 1 75 42 44 1 76 42 74 1 77 42 75 1 78 43 44 1 79 43 76 1 80 43 77 1 81 44 45 1 82 44 78 1 83 45 79 1 84 45 80 1 85 45 81 1 @SUBSTRUCTURE 1 noname 1