@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446599 85 90 1 SMALL USER_CHARGES @ATOM 1 F1 39.3406 -4.1327 5.6305 F 1 noname -0.1530 2 C1 39.2445 -3.2977 4.6345 C.2 1 noname 0.0669 3 C2 38.1645 -3.3766 3.7315 C.2 1 noname 0.0544 4 C3 40.2365 -2.3136 4.4645 C.2 1 noname 0.0409 5 O1 37.1944 -4.3276 3.8816 O.3 1 noname -0.1899 6 C4 38.0684 -2.4355 2.6885 C.2 1 noname 0.0039 7 C5 40.1564 -1.3885 3.4006 C.2 1 noname 0.0057 8 C6 37.2364 -5.4535 3.1056 C.2 1 noname 0.0164 9 C7 39.0544 -1.4495 2.5275 C.2 1 noname -0.0130 10 N1 41.0494 -0.4365 3.1806 N.2 1 noname -0.2315 11 C8 36.3563 -5.6145 2.0116 C.2 1 noname 0.0038 12 C9 38.1484 -6.4765 3.4226 C.2 1 noname -0.0059 13 C10 42.3344 -0.4384 3.4526 C.2 1 noname 0.0597 14 C11 36.4483 -6.8015 1.2407 C.2 1 noname 0.0407 15 C12 35.3993 -4.6415 1.6596 C.2 1 noname 0.0234 16 C13 38.1913 -7.6345 2.6317 C.2 1 noname -0.0051 17 C14 43.1703 0.6645 3.1567 C.2 1 noname 0.0907 18 N2 37.3512 -7.7565 1.5747 N.2 1 noname -0.2634 19 C15 35.6112 -6.9875 0.1267 C.2 1 noname 0.0346 20 C16 34.5562 -4.8314 0.5507 C.2 1 noname 0.0426 21 C17 44.5523 0.6006 3.4087 C.2 1 noname 0.0462 22 C18 42.6913 1.8786 2.5967 C.2 1 noname 0.0881 23 C19 34.6801 -5.9994 -0.2342 C.2 1 noname 0.0550 24 O2 33.6471 -3.8603 0.2717 O.3 1 noname -0.2657 25 O3 45.0712 -0.5383 3.9398 O.3 1 noname -0.2625 26 N3 45.3852 1.6636 3.1188 N.3 1 noname -0.0977 27 O4 41.4852 2.0706 2.3257 O.2 1 noname -0.2815 28 N4 43.5352 2.9006 2.3307 N.3 1 noname 0.0972 29 O5 33.9180 -6.2264 -1.3392 O.3 1 noname -0.2611 30 C20 32.2540 -4.1713 0.3617 C.3 1 noname 0.0424 31 C21 44.8602 2.8147 2.5798 C.2 1 noname 0.0967 32 C22 46.7292 1.5767 3.3598 C.2 1 noname -0.0307 33 C23 33.9460 -5.2973 -2.4271 C.3 1 noname 0.0547 34 O6 45.5612 3.8117 2.2958 O.2 1 noname -0.2613 35 C24 47.6022 1.1087 2.3468 C.2 1 noname -0.0252 36 C25 47.2492 1.9477 4.6239 C.2 1 noname -0.0252 37 C26 33.0949 -5.8543 -3.5751 C.3 1 noname -0.0162 38 C27 48.9842 1.0217 2.6049 C.2 1 noname -0.0677 39 C28 47.0781 0.7118 1.0268 C.3 1 noname 0.0069 40 C29 48.6352 1.8538 4.8609 C.2 1 noname -0.0677 41 C30 46.3541 2.4298 5.6920 C.3 1 noname 0.0069 42 C31 31.6268 -6.0012 -3.1421 C.3 1 noname 0.0006 43 C32 49.4991 1.3948 3.8559 C.2 1 noname -0.0573 44 N5 30.7728 -6.4332 -4.2680 N.3 1 noname -0.2986 45 C33 29.3527 -6.2152 -3.9190 C.3 1 noname 0.0219 46 C34 30.9868 -7.8632 -4.5830 C.3 1 noname 0.0219 47 C35 28.4506 -6.6442 -5.0849 C.3 1 noname 0.0595 48 C36 30.0797 -8.2892 -5.7460 C.3 1 noname 0.0595 49 O7 28.7216 -8.0031 -5.4189 O.3 1 noname -0.3786 50 H1 41.0145 -2.2675 5.1236 H 1 noname 0.0677 51 H2 37.2794 -2.4675 2.0435 H 1 noname 0.0652 52 H3 38.9713 -0.7774 1.7626 H 1 noname 0.0646 53 H4 38.7763 -6.3805 4.2217 H 1 noname 0.0666 54 H5 42.7493 -1.2724 3.8747 H 1 noname 0.0849 55 H6 35.3062 -3.7884 2.2137 H 1 noname 0.0659 56 H7 38.8513 -8.3815 2.8497 H 1 noname 0.0840 57 H8 35.6891 -7.8394 -0.4302 H 1 noname 0.0674 58 H9 46.0412 -0.5263 4.0778 H 1 noname 0.2193 59 H10 43.1812 3.7187 1.9508 H 1 noname 0.1418 60 H11 32.0070 -4.4953 1.3748 H 1 noname 0.0535 61 H12 31.9830 -4.9563 -0.3442 H 1 noname 0.0535 62 H13 31.6800 -3.2753 0.1278 H 1 noname 0.0535 63 H14 34.9700 -5.1693 -2.7811 H 1 noname 0.0572 64 H15 33.5479 -4.3273 -2.1271 H 1 noname 0.0572 65 H16 33.4989 -6.8223 -3.8671 H 1 noname 0.0303 66 H17 33.1519 -5.1722 -4.4241 H 1 noname 0.0303 67 H18 49.6201 0.6878 1.8809 H 1 noname 0.0625 68 H19 47.8801 0.3758 0.3668 H 1 noname 0.0280 69 H20 46.3631 -0.1041 1.1469 H 1 noname 0.0280 70 H21 46.5781 1.5618 0.5608 H 1 noname 0.0280 71 H22 49.0191 2.1218 5.7680 H 1 noname 0.0625 72 H23 46.9111 2.6778 6.5960 H 1 noname 0.0280 73 H24 45.8281 3.3229 5.3520 H 1 noname 0.0280 74 H25 45.6251 1.6548 5.9350 H 1 noname 0.0280 75 H26 31.2878 -5.0262 -2.7870 H 1 noname 0.0431 76 H27 31.5558 -6.7152 -2.3190 H 1 noname 0.0431 77 H28 50.5021 1.3298 4.0350 H 1 noname 0.0622 78 H29 29.0897 -6.7942 -3.0319 H 1 noname 0.0454 79 H30 29.1807 -5.1571 -3.7179 H 1 noname 0.0454 80 H31 32.0217 -8.0342 -4.8780 H 1 noname 0.0454 81 H32 30.7597 -8.4792 -3.7109 H 1 noname 0.0454 82 H33 27.4056 -6.5451 -4.7939 H 1 noname 0.0579 83 H34 28.6446 -6.0071 -5.9489 H 1 noname 0.0579 84 H35 30.1907 -9.3592 -5.9229 H 1 noname 0.0579 85 H36 30.3627 -7.7451 -6.6479 H 1 noname 0.0579 @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 @SUBSTRUCTURE 1 noname 1