@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441418 77 82 1 SMALL USER_CHARGES @ATOM 1 F1 10.8022 -3.5328 -3.1791 F 1 noname -0.1536 2 C1 11.6652 -2.6218 -3.5351 C.2 1 noname 0.0617 3 C2 11.8721 -1.4517 -2.7651 C.2 1 noname 0.0512 4 C3 12.3782 -2.8147 -4.7321 C.2 1 noname 0.0261 5 O1 11.2041 -1.1517 -1.6060 O.3 1 noname -0.1902 6 C4 12.7821 -0.4846 -3.2270 C.2 1 noname -0.0012 7 C5 13.2821 -1.8406 -5.1950 C.2 1 noname -0.0137 8 C6 10.8500 -2.0706 -0.6569 C.2 1 noname 0.0164 9 C7 13.4891 -0.6776 -4.4250 C.2 1 noname -0.0280 10 N1 13.9371 -2.0856 -6.3580 N.3 1 noname -0.1325 11 C8 9.5070 -2.1486 -0.2299 C.2 1 noname 0.0038 12 C9 11.8160 -2.9206 -0.0829 C.2 1 noname -0.0059 13 C10 14.1590 -1.1955 -7.3620 C.2 1 noname 0.1135 14 C11 9.1649 -3.1075 0.7581 C.2 1 noname 0.0407 15 C12 8.4989 -1.3205 -0.7638 C.2 1 noname 0.0234 16 C13 11.4239 -3.8486 0.8931 C.2 1 noname -0.0051 17 O2 13.7550 -0.0115 -7.2769 O.2 1 noname -0.2663 18 C14 14.8250 -1.6355 -8.5240 C.2 1 noname 0.0496 19 N2 10.1259 -3.9125 1.2771 N.2 1 noname -0.2634 20 C15 7.8359 -3.2245 1.1991 C.2 1 noname 0.0346 21 C16 7.1679 -1.4455 -0.3288 C.2 1 noname 0.0426 22 N3 15.3330 -2.8945 -8.5619 N.2 1 noname -0.2119 23 C17 14.9779 -0.8144 -9.6609 C.2 1 noname 0.0296 24 C18 6.8369 -2.3894 0.6672 C.2 1 noname 0.0550 25 O3 6.2288 -0.6364 -0.8877 O.3 1 noname -0.2657 26 C19 15.9809 -3.4044 -9.6349 C.2 1 noname 0.0145 27 C20 15.6449 -1.2934 -10.8139 C.2 1 noname -0.0062 28 O4 5.5628 -2.5404 1.1182 O.3 1 noname -0.2611 29 C21 5.2458 -1.2224 -1.7437 C.3 1 noname 0.0424 30 C22 16.1498 -2.6144 -10.7809 C.2 1 noname 0.0025 31 C23 15.7999 -0.4723 -11.9729 C.2 1 noname -0.0406 32 C24 4.9397 -1.4613 1.8223 C.3 1 noname 0.0547 33 C25 15.7928 -1.0323 -13.2748 C.2 1 noname -0.0459 34 C26 15.9658 0.9306 -11.8638 C.2 1 noname -0.0459 35 C27 3.4907 -1.8423 2.1503 C.3 1 noname -0.0162 36 C28 15.9438 -0.2272 -14.4168 C.2 1 noname -0.0573 37 C29 16.1168 1.7387 -13.0038 C.2 1 noname -0.0573 38 C30 2.6816 -2.0493 0.8603 C.3 1 noname 0.0004 39 C31 16.1058 1.1597 -14.2818 C.2 1 noname -0.0589 40 N4 1.2585 -2.2852 1.1654 N.3 1 noname -0.3031 41 C32 1.0275 -3.5882 1.8064 C.3 1 noname -0.0017 42 C33 0.4565 -2.3561 -0.0635 C.3 1 noname -0.0017 43 C34 -0.4625 -3.8702 1.5914 C.3 1 noname -0.0392 44 C35 -0.8465 -3.0341 0.3664 C.3 1 noname -0.0392 45 H1 12.2261 -3.6637 -5.2800 H 1 noname 0.0671 46 H2 12.9321 0.3684 -2.6860 H 1 noname 0.0651 47 H3 14.1520 0.0334 -4.7360 H 1 noname 0.0640 48 H4 14.2280 -2.9975 -6.5170 H 1 noname 0.1375 49 H5 12.7930 -2.8635 -0.3728 H 1 noname 0.0666 50 H6 8.7249 -0.6314 -1.4828 H 1 noname 0.0659 51 H7 12.1119 -4.4736 1.3131 H 1 noname 0.0840 52 H8 7.5938 -3.9145 1.9102 H 1 noname 0.0674 53 H9 14.5879 0.1295 -9.6499 H 1 noname 0.0653 54 H10 16.3459 -4.3564 -9.6088 H 1 noname 0.0839 55 H11 4.5677 -0.4403 -2.0867 H 1 noname 0.0535 56 H12 5.7268 -1.6773 -2.6107 H 1 noname 0.0535 57 H13 4.6687 -1.9793 -1.2117 H 1 noname 0.0535 58 H14 16.6488 -3.0064 -11.5798 H 1 noname 0.0645 59 H15 5.4757 -1.2723 2.7543 H 1 noname 0.0572 60 H16 4.9367 -0.5513 1.2213 H 1 noname 0.0572 61 H17 15.6638 -2.0362 -13.4068 H 1 noname 0.0629 62 H18 15.9898 1.3797 -10.9468 H 1 noname 0.0629 63 H19 3.4886 -2.7603 2.7384 H 1 noname 0.0303 64 H20 3.0356 -1.0412 2.7334 H 1 noname 0.0303 65 H21 15.9337 -0.6512 -15.3448 H 1 noname 0.0622 66 H22 16.2368 2.7467 -12.9017 H 1 noname 0.0622 67 H23 2.7656 -1.1482 0.2503 H 1 noname 0.0431 68 H24 3.0936 -2.8922 0.3024 H 1 noname 0.0431 69 H25 16.2157 1.7458 -15.1097 H 1 noname 0.0622 70 H26 1.2644 -3.5491 2.8705 H 1 noname 0.0430 71 H27 1.6185 -4.3682 1.3214 H 1 noname 0.0430 72 H28 0.2644 -1.3591 -0.4625 H 1 noname 0.0430 73 H29 0.9545 -2.9701 -0.8164 H 1 noname 0.0430 74 H30 -0.6305 -4.9322 1.4105 H 1 noname 0.0280 75 H31 -1.0345 -3.5421 2.4595 H 1 noname 0.0280 76 H32 -1.5836 -2.2811 0.6485 H 1 noname 0.0280 77 H33 -1.2386 -3.6621 -0.4344 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 45 1 8 5 8 1 9 6 9 2 10 6 46 1 11 7 10 1 12 7 9 1 13 8 11 1 14 8 12 2 15 9 47 1 16 10 13 1 17 10 48 1 18 11 14 1 19 11 15 2 20 12 16 1 21 12 49 1 22 13 17 2 23 13 18 1 24 14 19 1 25 14 20 2 26 15 21 1 27 15 50 1 28 16 19 2 29 16 51 1 30 18 22 2 31 18 23 1 32 20 24 1 33 20 52 1 34 21 25 1 35 21 24 2 36 22 26 1 37 23 27 2 38 23 53 1 39 24 28 1 40 25 29 1 41 26 30 2 42 26 54 1 43 27 31 1 44 27 30 1 45 28 32 1 46 29 55 1 47 29 56 1 48 29 57 1 49 30 58 1 50 31 33 2 51 31 34 1 52 32 35 1 53 32 59 1 54 32 60 1 55 33 36 1 56 33 61 1 57 34 37 2 58 34 62 1 59 35 38 1 60 35 63 1 61 35 64 1 62 36 39 2 63 36 65 1 64 37 39 1 65 37 66 1 66 38 40 1 67 38 67 1 68 38 68 1 69 39 69 1 70 40 41 1 71 40 42 1 72 41 43 1 73 41 70 1 74 41 71 1 75 42 44 1 76 42 72 1 77 42 73 1 78 43 44 1 79 43 74 1 80 43 75 1 81 44 76 1 82 44 77 1 @SUBSTRUCTURE 1 noname 1