@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441413 85 90 1 SMALL USER_CHARGES @ATOM 1 F1 32.3575 -1.6805 3.5402 F 1 noname -0.1536 2 C1 31.6915 -0.5614 3.4642 C.2 1 noname 0.0617 3 C2 30.2844 -0.5614 3.5323 C.2 1 noname 0.0512 4 C3 32.3894 0.6496 3.3093 C.2 1 noname 0.0261 5 O1 29.6063 -1.7324 3.7094 O.3 1 noname -0.1902 6 C4 29.5853 0.6596 3.4484 C.2 1 noname -0.0012 7 C5 31.6954 1.8716 3.2493 C.2 1 noname -0.0137 8 C6 28.9372 -2.2913 2.6574 C.2 1 noname 0.0164 9 C7 30.2853 1.8687 3.3044 C.2 1 noname -0.0280 10 N1 32.4213 3.0087 3.1204 N.3 1 noname -0.1325 11 C8 27.5252 -2.3323 2.6534 C.2 1 noname 0.0038 12 C9 29.6582 -2.8603 1.5914 C.2 1 noname -0.0059 13 C10 32.2783 4.1318 3.8714 C.2 1 noname 0.1135 14 C11 26.8731 -2.9302 1.5445 C.2 1 noname 0.0407 15 C12 26.7531 -1.7953 3.7015 C.2 1 noname 0.0234 16 C13 28.9622 -3.4423 0.5224 C.2 1 noname -0.0051 17 O2 31.3902 4.2138 4.7525 O.2 1 noname -0.2663 18 C14 33.1953 5.1848 3.6844 C.2 1 noname 0.0495 19 N2 27.6060 -3.4552 0.5325 N.2 1 noname -0.2634 20 C15 25.4700 -2.9832 1.4995 C.2 1 noname 0.0346 21 C16 25.3430 -1.8482 3.6616 C.2 1 noname 0.0426 22 N3 34.0263 5.1599 2.6105 N.2 1 noname -0.2125 23 C17 33.3042 6.2529 4.5985 C.2 1 noname 0.0290 24 C18 24.7089 -2.4512 2.5556 C.2 1 noname 0.0550 25 O3 24.5469 -1.3511 4.6546 O.3 1 noname -0.2657 26 C19 34.9572 6.1119 2.3685 C.2 1 noname 0.0144 27 C20 34.2722 7.2690 4.4056 C.2 1 noname -0.0063 28 O4 23.3518 -2.4981 2.5186 O.3 1 noname -0.2611 29 C21 25.0749 -0.7051 5.8177 C.3 1 noname 0.0424 30 C22 35.1022 7.1800 3.2636 C.2 1 noname 0.0019 31 C23 34.4162 8.3330 5.3486 C.2 1 noname -0.0493 32 C24 22.7028 -3.7711 2.5787 C.3 1 noname 0.0547 33 C25 33.3011 8.8601 6.0447 C.2 1 noname -0.0473 34 C26 35.6882 8.8891 5.6337 C.2 1 noname -0.0473 35 C27 21.1907 -3.5561 2.7397 C.3 1 noname -0.0162 36 C28 33.4500 9.8892 6.9897 C.2 1 noname -0.0621 37 C29 35.8391 9.9202 6.5777 C.2 1 noname -0.0621 38 C30 20.8866 -2.6300 3.9308 C.3 1 noname 0.0005 39 C31 34.7210 10.4253 7.2658 C.2 1 noname -0.0557 40 N4 21.5776 -3.0680 5.1609 N.3 1 noname -0.3006 41 C32 34.8620 11.4953 8.2668 C.3 1 noname -0.0021 42 C33 20.9516 -4.2790 5.7280 C.3 1 noname 0.0111 43 C34 21.5486 -1.9839 6.1600 C.3 1 noname 0.0111 44 C35 21.6995 -4.7119 6.9981 C.3 1 noname 0.0108 45 C36 22.3186 -2.4178 7.4141 C.3 1 noname 0.0108 46 N5 21.6945 -3.6209 7.9921 N.3 1 noname -0.3037 47 C37 22.4354 -4.0338 9.1962 C.3 1 noname -0.0132 48 H1 33.4084 0.6406 3.2573 H 1 noname 0.0671 49 H2 28.5652 0.6687 3.4974 H 1 noname 0.0651 50 H3 29.7682 2.7458 3.2484 H 1 noname 0.0640 51 H4 33.1593 2.9957 2.4904 H 1 noname 0.1375 52 H5 30.6782 -2.8523 1.5955 H 1 noname 0.0666 53 H6 27.2170 -1.3632 4.5006 H 1 noname 0.0659 54 H7 29.4721 -3.8532 -0.2595 H 1 noname 0.0840 55 H8 25.0030 -3.4082 0.6976 H 1 noname 0.0674 56 H9 32.6962 6.2729 5.4206 H 1 noname 0.0653 57 H10 35.5532 6.0450 1.5425 H 1 noname 0.0839 58 H11 24.2478 -0.3850 6.4498 H 1 noname 0.0535 59 H12 25.7019 -1.3950 6.3828 H 1 noname 0.0535 60 H13 25.6578 0.1709 5.5318 H 1 noname 0.0535 61 H14 35.8092 7.8911 3.0706 H 1 noname 0.0645 62 H15 22.8897 -4.3371 1.6637 H 1 noname 0.0572 63 H16 23.0717 -4.3431 3.4337 H 1 noname 0.0572 64 H17 32.3620 8.5001 5.8667 H 1 noname 0.0629 65 H18 36.5241 8.5371 5.1667 H 1 noname 0.0629 66 H19 20.7986 -3.0970 1.8317 H 1 noname 0.0303 67 H20 20.7016 -4.5201 2.8828 H 1 noname 0.0303 68 H21 32.6280 10.2493 7.4778 H 1 noname 0.0625 69 H22 36.7691 10.2982 6.7638 H 1 noname 0.0625 70 H23 21.2326 -1.6300 3.6618 H 1 noname 0.0431 71 H24 19.8085 -2.5889 4.0949 H 1 noname 0.0431 72 H25 35.9039 11.7974 8.3799 H 1 noname 0.0279 73 H26 34.2779 12.3634 7.9599 H 1 noname 0.0279 74 H27 34.4950 11.1434 9.2329 H 1 noname 0.0279 75 H28 20.9995 -5.0949 5.0070 H 1 noname 0.0443 76 H29 19.9065 -4.0819 5.9750 H 1 noname 0.0443 77 H30 20.5195 -1.7449 6.4321 H 1 noname 0.0443 78 H31 22.0255 -1.0928 5.7500 H 1 noname 0.0443 79 H32 21.1994 -5.5879 7.4151 H 1 noname 0.0443 80 H33 22.7235 -4.9799 6.7331 H 1 noname 0.0443 81 H34 22.2925 -1.6048 8.1401 H 1 noname 0.0443 82 H35 23.3565 -2.6218 7.1441 H 1 noname 0.0443 83 H36 22.4134 -3.2288 9.9323 H 1 noname 0.0394 84 H37 21.9684 -4.9178 9.6313 H 1 noname 0.0394 85 H38 23.4724 -4.2628 8.9462 H 1 noname 0.0394 @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 48 1 8 5 8 1 9 6 9 2 10 6 49 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 50 1 16 10 13 1 17 10 51 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 52 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 53 1 28 16 19 2 29 16 54 1 30 18 22 2 31 18 23 1 32 20 24 1 33 20 55 1 34 21 25 1 35 21 24 2 36 22 26 1 37 23 27 2 38 23 56 1 39 24 28 1 40 25 29 1 41 26 30 2 42 26 57 1 43 27 31 1 44 27 30 1 45 28 32 1 46 29 58 1 47 29 59 1 48 29 60 1 49 30 61 1 50 31 33 2 51 31 34 1 52 32 35 1 53 32 62 1 54 32 63 1 55 33 36 1 56 33 64 1 57 34 37 2 58 34 65 1 59 35 38 1 60 35 66 1 61 35 67 1 62 36 39 2 63 36 68 1 64 37 39 1 65 37 69 1 66 38 40 1 67 38 70 1 68 38 71 1 69 39 41 1 70 40 42 1 71 40 43 1 72 41 72 1 73 41 73 1 74 41 74 1 75 42 44 1 76 42 75 1 77 42 76 1 78 43 45 1 79 43 77 1 80 43 78 1 81 44 46 1 82 44 79 1 83 44 80 1 84 45 46 1 85 45 81 1 86 45 82 1 87 46 47 1 88 47 83 1 89 47 84 1 90 47 85 1 @SUBSTRUCTURE 1 noname 1