@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446605 78 83 1 SMALL USER_CHARGES @ATOM 1 F1 7.7180 -17.9556 3.5907 F 1 noname -0.1530 2 C1 8.2850 -16.8606 3.1658 C.2 1 noname 0.0669 3 C2 7.5230 -15.6886 2.9828 C.2 1 noname 0.0544 4 C3 9.6649 -16.8675 2.8928 C.2 1 noname 0.0409 5 O1 6.1839 -15.7405 3.2849 O.3 1 noname -0.1899 6 C4 8.1759 -14.5195 2.5339 C.2 1 noname 0.0039 7 C5 10.3129 -15.6995 2.4349 C.2 1 noname 0.0057 8 C6 5.2739 -14.8055 2.8779 C.2 1 noname 0.0164 9 C7 9.5528 -14.5285 2.2609 C.2 1 noname -0.0130 10 N1 11.6038 -15.6075 2.1539 N.2 1 noname -0.2315 11 C8 4.6899 -13.9195 3.8090 C.2 1 noname 0.0038 12 C9 4.9068 -14.7394 1.5210 C.2 1 noname -0.0059 13 C10 12.5528 -16.5144 2.1919 C.2 1 noname 0.0598 14 C11 3.7558 -12.9644 3.3350 C.2 1 noname 0.0407 15 C12 5.0148 -13.9444 5.1810 C.2 1 noname 0.0234 16 C13 3.9728 -13.7784 1.1081 C.2 1 noname -0.0051 17 C14 13.8927 -16.2124 1.8500 C.2 1 noname 0.0910 18 N2 3.4348 -12.9304 2.0181 N.2 1 noname -0.2634 19 C15 3.1668 -12.0534 4.2260 C.2 1 noname 0.0346 20 C16 4.4218 -13.0324 6.0810 C.2 1 noname 0.0426 21 C17 14.8836 -17.2093 1.8960 C.2 1 noname 0.0489 22 C18 14.3197 -14.9184 1.4490 C.2 1 noname 0.0881 23 C19 3.4917 -12.0913 5.5930 C.2 1 noname 0.0550 24 O2 4.7187 -12.9983 7.4150 O.3 1 noname -0.2657 25 O3 14.5306 -18.4672 2.2750 O.3 1 noname -0.2624 26 N3 16.1956 -16.9303 1.5681 N.3 1 noname -0.0845 27 O4 13.5416 -13.9433 1.3641 O.2 1 noname -0.2815 28 N4 15.6136 -14.6843 1.1331 N.3 1 noname 0.0973 29 O5 2.9037 -11.1733 6.4021 O.3 1 noname -0.2611 30 C20 5.6557 -13.8913 8.0230 C.3 1 noname 0.0424 31 C21 16.5486 -15.6583 1.1861 C.2 1 noname 0.0984 32 C22 17.1475 -17.9082 1.6251 C.2 1 noname 0.0305 33 C23 1.9927 -11.5992 7.4181 C.3 1 noname 0.0547 34 O6 17.7195 -15.3432 0.8752 O.2 1 noname -0.2611 35 C24 17.8615 -18.1612 2.8182 C.2 1 noname 0.0702 36 C25 17.4275 -18.6771 0.4762 C.2 1 noname 0.0048 37 C26 1.2536 -10.3732 7.9772 C.3 1 noname -0.0162 38 F2 17.6204 -17.4681 3.8962 F 1 noname -0.1553 39 C27 18.8404 -19.1701 2.8552 C.2 1 noname 0.0513 40 C28 18.4064 -19.6841 0.5162 C.2 1 noname -0.0024 41 C29 0.2826 -9.7722 6.9452 C.3 1 noname 0.0004 42 C30 19.1144 -19.9311 1.7063 C.2 1 noname 0.0434 43 N5 0.9735 -9.3911 5.6993 N.3 1 noname -0.3031 44 F3 20.0223 -20.8650 1.7433 F 1 noname -0.1633 45 C31 1.8905 -8.2551 5.8733 C.3 1 noname -0.0017 46 C32 0.0385 -8.9341 4.6653 C.3 1 noname -0.0017 47 C33 2.1445 -7.7531 4.4494 C.3 1 noname -0.0392 48 C34 0.9314 -8.2281 3.6424 C.3 1 noname -0.0392 49 H1 10.1949 -17.7275 3.0338 H 1 noname 0.0677 50 H2 7.6518 -13.6525 2.4099 H 1 noname 0.0652 51 H3 10.0038 -13.6705 1.9370 H 1 noname 0.0646 52 H4 5.3178 -15.3824 0.8431 H 1 noname 0.0666 53 H5 12.3208 -17.4684 2.4750 H 1 noname 0.0849 54 H6 5.6917 -14.6254 5.5270 H 1 noname 0.0659 55 H7 3.6988 -13.7174 0.1271 H 1 noname 0.0840 56 H8 2.4978 -11.3624 3.8831 H 1 noname 0.0674 57 H9 15.2646 -19.1162 2.2981 H 1 noname 0.2193 58 H10 15.8766 -13.7913 0.8621 H 1 noname 0.1418 59 H11 6.6396 -13.7782 7.5660 H 1 noname 0.0535 60 H12 5.3176 -14.9232 7.9191 H 1 noname 0.0535 61 H13 5.7326 -13.6512 9.0840 H 1 noname 0.0535 62 H14 2.5386 -12.0862 8.2272 H 1 noname 0.0572 63 H15 1.2606 -12.2982 7.0082 H 1 noname 0.0572 64 H16 16.9195 -18.5031 -0.3917 H 1 noname 0.0641 65 H17 0.6826 -10.6771 8.8552 H 1 noname 0.0303 66 H18 1.9816 -9.6202 8.2802 H 1 noname 0.0303 67 H19 19.3544 -19.3501 3.7202 H 1 noname 0.0684 68 H20 18.6034 -20.2341 -0.3206 H 1 noname 0.0653 69 H21 -0.4773 -10.5191 6.7143 H 1 noname 0.0431 70 H22 -0.2093 -8.9012 7.3833 H 1 noname 0.0431 71 H23 1.4204 -7.4661 6.4634 H 1 noname 0.0430 72 H24 2.8224 -8.5691 6.3434 H 1 noname 0.0430 73 H25 -0.4865 -9.7750 4.2114 H 1 noname 0.0430 74 H26 -0.6785 -8.2221 5.0794 H 1 noname 0.0430 75 H27 2.2264 -6.6651 4.4324 H 1 noname 0.0280 76 H28 3.0544 -8.2050 4.0515 H 1 noname 0.0280 77 H29 1.2514 -8.9360 2.8764 H 1 noname 0.0280 78 H30 0.4084 -7.3880 3.1844 H 1 noname 0.0280 @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 49 1 8 5 8 1 9 6 9 2 10 6 50 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 51 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 52 1 21 13 17 1 22 13 53 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 54 1 27 16 18 2 28 16 55 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 56 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 57 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 58 1 46 29 33 1 47 30 59 1 48 30 60 1 49 30 61 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 62 1 55 33 63 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 64 1 60 37 41 1 61 37 65 1 62 37 66 1 63 39 42 2 64 39 67 1 65 40 42 1 66 40 68 1 67 41 43 1 68 41 69 1 69 41 70 1 70 42 44 1 71 43 45 1 72 43 46 1 73 45 47 1 74 45 71 1 75 45 72 1 76 46 48 1 77 46 73 1 78 46 74 1 79 47 48 1 80 47 75 1 81 47 76 1 82 48 77 1 83 48 78 1 @SUBSTRUCTURE 1 noname 1