@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446612 84 89 1 SMALL USER_CHARGES @ATOM 1 F1 27.2175 -15.1857 5.1029 F 1 noname -0.1530 2 C1 26.8774 -14.2137 4.3020 C.2 1 noname 0.0669 3 C2 25.6754 -14.2727 3.5660 C.2 1 noname 0.0544 4 C3 27.7314 -13.1047 4.1690 C.2 1 noname 0.0409 5 O1 24.8364 -15.3466 3.6721 O.3 1 noname -0.1899 6 C4 25.3224 -13.1937 2.7331 C.2 1 noname 0.0039 7 C5 27.3924 -12.0377 3.3091 C.2 1 noname 0.0057 8 C6 24.8714 -16.3245 2.7162 C.2 1 noname 0.0164 9 C7 26.1703 -12.0816 2.6131 C.2 1 noname -0.0130 10 N1 28.1663 -10.9817 3.1392 N.2 1 noname -0.2315 11 C8 23.7814 -16.5125 1.8373 C.2 1 noname 0.0038 12 C9 25.9973 -17.1674 2.6212 C.2 1 noname -0.0059 13 C10 29.4722 -10.9777 2.9892 C.2 1 noname 0.0598 14 C11 23.8723 -17.5324 0.8593 C.2 1 noname 0.0407 15 C12 22.6144 -15.7235 1.8913 C.2 1 noname 0.0234 16 C13 26.0303 -18.1653 1.6363 C.2 1 noname -0.0051 17 C14 30.2161 -9.7877 2.8193 C.2 1 noname 0.0910 18 N2 24.9793 -18.3133 0.7944 N.2 1 noname -0.2634 19 C15 22.8263 -17.7324 -0.0535 C.2 1 noname 0.0346 20 C16 21.5554 -15.9324 0.9874 C.2 1 noname 0.0426 21 C17 31.6060 -9.8406 2.6033 C.2 1 noname 0.0489 22 C18 29.6331 -8.4937 2.8533 C.2 1 noname 0.0881 23 C19 21.6653 -16.9323 -0.0105 C.2 1 noname 0.0550 24 O2 20.4744 -15.1144 1.1674 O.3 1 noname -0.2657 25 O3 32.2160 -11.0546 2.5564 O.3 1 noname -0.2624 26 N3 32.3480 -8.6897 2.4314 N.3 1 noname -0.0845 27 O4 28.4111 -8.3037 3.0414 O.2 1 noname -0.2815 28 N4 30.3951 -7.3877 2.6844 N.3 1 noname 0.0973 29 O5 20.6553 -17.0843 -0.9184 O.3 1 noname -0.2611 30 C20 19.1874 -15.3584 0.5935 C.3 1 noname 0.0424 31 C21 31.7269 -7.4637 2.4734 C.2 1 noname 0.0984 32 C22 33.6948 -8.7576 2.2134 C.2 1 noname 0.0305 33 C23 20.6073 -18.1462 -1.8773 C.3 1 noname 0.0547 34 O6 32.3468 -6.3866 2.3224 O.2 1 noname -0.2611 35 C24 34.6107 -8.7565 3.2874 C.2 1 noname 0.0702 36 C25 34.1808 -8.8186 0.8915 C.2 1 noname 0.0048 37 C26 19.3833 -17.9612 -2.7812 C.3 1 noname -0.0162 38 F2 34.1897 -8.7035 4.5214 F 1 noname -0.1553 39 C27 35.9947 -8.8125 3.0375 C.2 1 noname 0.0513 40 C28 35.5627 -8.8715 0.6426 C.2 1 noname -0.0024 41 C29 19.5462 -16.7162 -3.6682 C.3 1 noname 0.0004 42 C30 36.4706 -8.8675 1.7166 C.2 1 noname 0.0434 43 N5 18.4782 -16.6291 -4.6861 N.3 1 noname -0.3031 44 F3 37.7525 -8.9144 1.4877 F 1 noname -0.1633 45 C31 17.1812 -16.2861 -4.0611 C.3 1 noname -0.0015 46 C32 18.8482 -15.6031 -5.6830 C.3 1 noname -0.0015 47 C33 16.0672 -16.2080 -5.1160 C.3 1 noname -0.0378 48 C34 17.7912 -15.5161 -6.7929 C.3 1 noname -0.0378 49 C35 16.4242 -15.1620 -6.1849 C.3 1 noname -0.0418 50 C36 15.3471 -15.1200 -7.2798 C.3 1 noname -0.0624 51 H1 28.6013 -13.0717 4.7021 H 1 noname 0.0677 52 H2 24.4464 -13.2196 2.2102 H 1 noname 0.0652 53 H3 25.9013 -11.3066 2.0052 H 1 noname 0.0646 54 H4 26.7842 -17.0564 3.2602 H 1 noname 0.0666 55 H5 29.9661 -11.8726 2.9763 H 1 noname 0.0849 56 H6 22.5304 -14.9875 2.5953 H 1 noname 0.0659 57 H7 26.8422 -18.7773 1.5533 H 1 noname 0.0840 58 H8 22.9173 -18.4603 -0.7604 H 1 noname 0.0674 59 H9 33.1839 -11.0245 2.4044 H 1 noname 0.2193 60 H10 29.9720 -6.5177 2.7134 H 1 noname 0.1418 61 H11 18.8644 -16.3803 0.7975 H 1 noname 0.0535 62 H12 19.2104 -15.1863 -0.4833 H 1 noname 0.0535 63 H13 18.4734 -14.6684 1.0425 H 1 noname 0.0535 64 H14 20.5252 -19.1051 -1.3633 H 1 noname 0.0572 65 H15 21.5022 -18.1462 -2.5002 H 1 noname 0.0572 66 H16 33.5278 -8.8185 0.1076 H 1 noname 0.0641 67 H17 18.4973 -17.8631 -2.1552 H 1 noname 0.0303 68 H18 19.2772 -18.8381 -3.4201 H 1 noname 0.0303 69 H19 36.6546 -8.8125 3.8165 H 1 noname 0.0684 70 H20 35.9026 -8.9125 -0.3193 H 1 noname 0.0653 71 H21 20.5101 -16.7901 -4.1731 H 1 noname 0.0431 72 H22 19.5512 -15.8202 -3.0452 H 1 noname 0.0431 73 H23 17.2552 -15.3291 -3.5421 H 1 noname 0.0430 74 H24 16.9002 -17.0540 -3.3411 H 1 noname 0.0430 75 H25 18.9491 -14.6292 -5.2010 H 1 noname 0.0430 76 H26 19.8031 -15.8661 -6.1410 H 1 noname 0.0430 77 H27 15.9482 -17.1860 -5.5850 H 1 noname 0.0282 78 H28 15.1312 -15.9310 -4.6310 H 1 noname 0.0282 79 H29 18.0861 -14.7481 -7.5089 H 1 noname 0.0282 80 H30 17.7281 -16.4760 -7.3058 H 1 noname 0.0282 81 H31 16.4851 -14.1780 -5.7159 H 1 noname 0.0301 82 H32 15.6071 -14.3650 -8.0218 H 1 noname 0.0233 83 H33 15.2741 -16.0919 -7.7678 H 1 noname 0.0233 84 H34 14.3842 -14.8700 -6.8348 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 51 1 8 5 8 1 9 6 9 2 10 6 52 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 53 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 54 1 21 13 17 1 22 13 55 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 56 1 27 16 18 2 28 16 57 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 58 1 33 20 24 1 34 20 23 2 35 21 25 1 36 21 26 1 37 22 27 2 38 22 28 1 39 23 29 1 40 24 30 1 41 25 59 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 60 1 46 29 33 1 47 30 61 1 48 30 62 1 49 30 63 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 64 1 55 33 65 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 66 1 60 37 41 1 61 37 67 1 62 37 68 1 63 39 42 2 64 39 69 1 65 40 42 1 66 40 70 1 67 41 43 1 68 41 71 1 69 41 72 1 70 42 44 1 71 43 45 1 72 43 46 1 73 45 47 1 74 45 73 1 75 45 74 1 76 46 48 1 77 46 75 1 78 46 76 1 79 47 49 1 80 47 77 1 81 47 78 1 82 48 49 1 83 48 79 1 84 48 80 1 85 49 50 1 86 49 81 1 87 50 82 1 88 50 83 1 89 50 84 1 @SUBSTRUCTURE 1 noname 1