@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446622 87 92 1 SMALL USER_CHARGES @ATOM 1 F1 37.0181 -4.4986 1.3216 F 1 noname -0.1530 2 C1 37.2560 -3.8205 2.4096 C.2 1 noname 0.0669 3 C2 36.4520 -3.9615 3.5666 C.2 1 noname 0.0544 4 C3 38.3299 -2.9125 2.4017 C.2 1 noname 0.0409 5 O1 35.3710 -4.7994 3.6647 O.3 1 noname -0.1899 6 C4 36.7299 -3.1615 4.6886 C.2 1 noname 0.0039 7 C5 38.6168 -2.1195 3.5357 C.2 1 noname 0.0057 8 C6 35.3489 -6.0563 3.1277 C.2 1 noname 0.0164 9 C7 37.8009 -2.2505 4.6736 C.2 1 noname -0.0130 10 N1 39.6017 -1.2315 3.6038 N.2 1 noname -0.2315 11 C8 34.4509 -6.3672 2.0838 C.2 1 noname 0.0038 12 C9 36.2199 -7.0462 3.6208 C.2 1 noname -0.0059 13 C10 40.5566 -0.9715 2.7398 C.2 1 noname 0.0597 14 C11 34.4739 -7.6771 1.5419 C.2 1 noname 0.0407 15 C12 33.5559 -5.4172 1.5499 C.2 1 noname 0.0234 16 C13 36.1888 -8.3311 3.0598 C.2 1 noname -0.0051 17 C14 41.5295 0.0334 2.9488 C.2 1 noname 0.0907 18 N2 35.3298 -8.6010 2.0469 N.2 1 noname -0.2634 19 C15 33.6288 -8.0130 0.4710 C.2 1 noname 0.0346 20 C16 32.7039 -5.7562 0.4850 C.2 1 noname 0.0426 21 C17 42.5225 0.2685 1.9809 C.2 1 noname 0.0462 22 C18 41.5715 0.8565 4.1038 C.2 1 noname 0.0881 23 C19 32.7628 -7.0511 -0.0768 C.2 1 noname 0.0550 24 O2 31.8649 -4.7952 0.0111 O.3 1 noname -0.2657 25 O3 42.5314 -0.4923 0.8530 O.3 1 noname -0.2625 26 N3 43.4764 1.2515 2.1530 N.3 1 noname -0.0977 27 O4 40.7485 0.7495 5.0398 O.2 1 noname -0.2815 28 N4 42.5214 1.8105 4.2409 N.3 1 noname 0.0972 29 O5 32.0118 -7.4060 -1.1528 O.3 1 noname -0.2611 30 C20 30.4519 -4.9992 0.0931 C.3 1 noname 0.0424 31 C21 43.4643 2.0195 3.2940 C.2 1 noname 0.0967 32 C22 44.4283 1.4625 1.1921 C.2 1 noname -0.0307 33 C23 32.2467 -6.7390 -2.3976 C.3 1 noname 0.0547 34 O6 44.3013 2.9245 3.5080 O.2 1 noname -0.2613 35 C24 44.1723 2.3565 0.1242 C.2 1 noname -0.0252 36 C25 45.6612 0.7686 1.2521 C.2 1 noname -0.0252 37 C26 31.3258 -7.3149 -3.4796 C.3 1 noname -0.0162 38 C27 45.1482 2.5456 -0.8736 C.2 1 noname -0.0677 39 C28 42.8933 3.0856 0.0462 C.3 1 noname 0.0069 40 C29 46.6241 0.9736 0.2442 C.2 1 noname -0.0677 41 C30 45.9422 -0.1662 2.3561 C.3 1 noname 0.0069 42 C31 29.8478 -7.0679 -3.1315 C.3 1 noname 0.0004 43 C32 46.3681 1.8557 -0.8156 C.2 1 noname -0.0573 44 N5 28.9438 -7.6428 -4.1504 N.3 1 noname -0.3031 45 C33 27.5758 -7.7298 -3.5974 C.3 1 noname -0.0018 46 C34 28.9327 -6.8208 -5.3813 C.3 1 noname -0.0018 47 C35 26.6248 -8.3987 -4.6003 C.3 1 noname -0.0403 48 C36 28.0287 -7.4567 -6.4482 C.3 1 noname -0.0403 49 C37 26.5988 -7.6057 -5.9132 C.3 1 noname -0.0509 50 H1 38.8938 -2.8245 1.5568 H 1 noname 0.0677 51 H2 36.1489 -3.2414 5.5236 H 1 noname 0.0652 52 H3 37.9828 -1.6794 5.5006 H 1 noname 0.0646 53 H4 36.8708 -6.8332 4.3768 H 1 noname 0.0666 54 H5 40.6016 -1.5144 1.8749 H 1 noname 0.0849 55 H6 33.5228 -4.4712 1.9339 H 1 noname 0.0659 56 H7 36.8137 -9.0590 3.4079 H 1 noname 0.0840 57 H8 33.6608 -8.9519 0.0720 H 1 noname 0.0674 58 H9 43.2474 -0.2833 0.2171 H 1 noname 0.2193 59 H10 42.5264 2.3595 5.0389 H 1 noname 0.1418 60 H11 30.1539 -5.1401 1.1331 H 1 noname 0.0535 61 H12 30.1489 -5.8691 -0.4907 H 1 noname 0.0535 62 H13 29.9469 -4.1181 -0.3027 H 1 noname 0.0535 63 H14 33.2837 -6.8899 -2.7066 H 1 noname 0.0572 64 H15 32.0567 -5.6690 -2.3066 H 1 noname 0.0572 65 H16 31.5007 -8.3878 -3.5665 H 1 noname 0.0303 66 H17 31.5717 -6.8379 -4.4265 H 1 noname 0.0303 67 H18 44.9732 3.1876 -1.6475 H 1 noname 0.0625 68 H19 42.8563 3.7296 -0.8346 H 1 noname 0.0280 69 H20 42.0673 2.3756 -0.0086 H 1 noname 0.0280 70 H21 42.7733 3.7066 0.9343 H 1 noname 0.0280 71 H22 47.5160 0.4787 0.2783 H 1 noname 0.0625 72 H23 46.9301 -0.6192 2.2511 H 1 noname 0.0280 73 H24 45.9051 0.3687 3.3051 H 1 noname 0.0280 74 H25 45.1951 -0.9602 2.3631 H 1 noname 0.0280 75 H26 29.6688 -5.9959 -3.0295 H 1 noname 0.0431 76 H27 29.6547 -7.5458 -2.1695 H 1 noname 0.0431 77 H28 47.0700 1.9967 -1.5435 H 1 noname 0.0622 78 H29 27.2048 -6.7318 -3.3544 H 1 noname 0.0430 79 H30 27.5878 -8.3317 -2.6874 H 1 noname 0.0430 80 H31 28.5747 -5.8138 -5.1593 H 1 noname 0.0430 81 H32 29.9366 -6.7517 -5.7973 H 1 noname 0.0430 82 H33 26.9668 -9.4157 -4.7972 H 1 noname 0.0279 83 H34 25.6198 -8.4357 -4.1783 H 1 noname 0.0279 84 H35 28.0177 -6.8277 -7.3391 H 1 noname 0.0279 85 H36 28.4207 -8.4396 -6.7112 H 1 noname 0.0279 86 H37 25.9878 -8.1336 -6.6461 H 1 noname 0.0267 87 H38 26.1698 -6.6187 -5.7342 H 1 noname 0.0267 @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 50 1 8 5 8 1 9 6 9 2 10 6 51 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 52 1 16 10 13 2 17 11 14 1 18 11 15 2 19 12 16 1 20 12 53 1 21 13 17 1 22 13 54 1 23 14 18 1 24 14 19 2 25 15 20 1 26 15 55 1 27 16 18 2 28 16 56 1 29 17 21 2 30 17 22 1 31 19 23 1 32 19 57 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 58 1 42 26 31 1 43 26 32 1 44 28 31 1 45 28 59 1 46 29 33 1 47 30 60 1 48 30 61 1 49 30 62 1 50 31 34 2 51 32 35 2 52 32 36 1 53 33 37 1 54 33 63 1 55 33 64 1 56 35 38 1 57 35 39 1 58 36 40 2 59 36 41 1 60 37 42 1 61 37 65 1 62 37 66 1 63 38 43 2 64 38 67 1 65 39 68 1 66 39 69 1 67 39 70 1 68 40 43 1 69 40 71 1 70 41 72 1 71 41 73 1 72 41 74 1 73 42 44 1 74 42 75 1 75 42 76 1 76 43 77 1 77 44 45 1 78 44 46 1 79 45 47 1 80 45 78 1 81 45 79 1 82 46 48 1 83 46 80 1 84 46 81 1 85 47 49 1 86 47 82 1 87 47 83 1 88 48 49 1 89 48 84 1 90 48 85 1 91 49 86 1 92 49 87 1 @SUBSTRUCTURE 1 noname 1