@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447276 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 14.7625 -7.2699 3.8170 S 1 noname -0.0929 2 O1 15.6814 -6.4539 4.8261 O.2 1 noname -0.1919 3 O2 15.0014 -8.8029 3.4661 O.2 1 noname -0.1919 4 N1 13.1784 -7.0709 4.3691 N.3 1 noname 0.0145 5 C1 14.8434 -6.3639 2.3421 C.2 1 noname 0.0834 6 C2 12.1963 -8.0759 4.1591 C.3 1 noname 0.0338 7 C3 12.7904 -5.8998 5.0732 C.3 1 noname 0.0298 8 S2 14.5144 -4.6638 2.2731 S.3 1 noname -0.1537 9 C4 15.1784 -6.9229 1.1151 C.2 1 noname 0.0409 10 C5 10.9453 -7.4758 3.4862 C.3 1 noname 0.0413 11 C6 11.5563 -5.2767 4.3992 C.3 1 noname 0.0177 12 C7 14.8273 -4.7217 0.5701 C.2 1 noname 0.0470 13 C8 15.1694 -5.9818 0.0991 C.2 1 noname -0.0020 14 N2 10.5642 -6.2867 4.1922 N.3 1 noname -0.1306 15 C9 11.1922 -7.1638 1.9942 C.3 1 noname 0.0163 16 C10 9.3171 -6.1627 4.7213 C.2 1 noname -0.0326 17 N3 11.6402 -8.3527 1.2363 N.3 1 noname -0.2912 18 C11 8.1861 -6.1526 3.8843 C.2 1 noname -0.0623 19 C12 9.1411 -6.0566 6.1134 C.2 1 noname -0.0623 20 C13 10.5931 -9.3727 1.0393 C.3 1 noname 0.0336 21 C14 11.9531 -8.0087 -0.1617 C.3 1 noname 0.0336 22 C15 6.8980 -6.0366 4.4333 C.2 1 noname -0.0487 23 C16 7.8520 -5.9415 6.6584 C.2 1 noname -0.0487 24 C17 11.3080 -10.6477 0.5484 C.3 1 noname 0.0623 25 C18 9.6740 -8.8107 -0.0575 C.3 1 noname -0.0337 26 C19 12.7650 -9.1856 -0.7366 C.3 1 noname 0.0623 27 C20 10.5930 -7.8906 -0.8696 C.3 1 noname -0.0337 28 C21 6.7069 -5.9305 5.8304 C.2 1 noname -0.0681 29 O3 11.9780 -10.3786 -0.6875 O.3 1 noname -0.3780 30 C22 5.3398 -5.8095 6.4245 C.3 1 noname 0.1824 31 O4 4.3378 -5.9894 5.4205 O.3 1 noname -0.3764 32 C23 5.0898 -4.4174 7.0825 C.3 1 noname 0.4208 33 C24 5.0898 -6.9505 7.4366 C.3 1 noname -0.0227 34 F1 3.7827 -4.3113 7.4946 F 1 noname -0.1675 35 F2 5.8767 -4.2003 8.1886 F 1 noname -0.1675 36 F3 5.3147 -3.3953 6.1896 F 1 noname -0.1675 37 H1 11.9073 -8.4838 5.1282 H 1 noname 0.0462 38 H2 12.5943 -8.8848 3.5482 H 1 noname 0.0462 39 H3 13.6013 -5.1717 5.0862 H 1 noname 0.0458 40 H4 12.5383 -6.1688 6.0992 H 1 noname 0.0458 41 H5 15.4004 -7.9088 0.9791 H 1 noname 0.0648 42 H6 10.1522 -8.2218 3.5492 H 1 noname 0.0498 43 H7 11.1872 -4.4617 5.0263 H 1 noname 0.0448 44 H8 11.8502 -4.8546 3.4392 H 1 noname 0.0448 45 H9 14.7673 -3.9007 -0.0328 H 1 noname 0.0739 46 H10 15.3853 -6.1897 -0.8758 H 1 noname 0.0631 47 H11 11.9692 -6.4057 1.9192 H 1 noname 0.0447 48 H12 10.2761 -6.7577 1.5642 H 1 noname 0.0447 49 H13 8.2990 -6.2296 2.8733 H 1 noname 0.0639 50 H14 9.9530 -6.0676 6.7324 H 1 noname 0.0639 51 H15 10.0370 -9.5946 1.9484 H 1 noname 0.0491 52 H16 12.5240 -7.0836 -0.2436 H 1 noname 0.0491 53 H17 6.0959 -6.0285 3.8044 H 1 noname 0.0627 54 H18 7.7510 -5.8715 7.6705 H 1 noname 0.0627 55 H19 10.5820 -11.4457 0.3994 H 1 noname 0.0582 56 H20 12.0370 -10.9617 1.2964 H 1 noname 0.0582 57 H21 8.8659 -8.2316 0.3914 H 1 noname 0.0284 58 H22 9.2620 -9.6076 -0.6775 H 1 noname 0.0284 59 H23 13.6710 -9.3235 -0.1445 H 1 noname 0.0582 60 H24 13.0420 -8.9766 -1.7696 H 1 noname 0.0582 61 H25 10.6570 -8.2126 -1.9095 H 1 noname 0.0284 62 H26 10.2320 -6.8626 -0.8186 H 1 noname 0.0284 63 H27 3.4197 -5.8933 5.7505 H 1 noname 0.2117 64 H28 5.7517 -6.8554 8.2987 H 1 noname 0.0266 65 H29 5.2597 -7.9164 6.9596 H 1 noname 0.0266 66 H30 4.0567 -6.9114 7.7866 H 1 noname 0.0266 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 37 1 11 6 38 1 12 7 11 1 13 7 39 1 14 7 40 1 15 8 12 1 16 9 13 1 17 9 41 1 18 10 14 1 19 10 15 1 20 10 42 1 21 11 14 1 22 11 43 1 23 11 44 1 24 12 13 2 25 12 45 1 26 13 46 1 27 14 16 1 28 15 17 1 29 15 47 1 30 15 48 1 31 16 18 2 32 16 19 1 33 17 20 1 34 17 21 1 35 18 22 1 36 18 49 1 37 19 23 2 38 19 50 1 39 20 24 1 40 20 25 1 41 20 51 1 42 21 26 1 43 21 27 1 44 21 52 1 45 22 28 2 46 22 53 1 47 23 28 1 48 23 54 1 49 24 29 1 50 24 55 1 51 24 56 1 52 25 27 1 53 25 57 1 54 25 58 1 55 26 29 1 56 26 59 1 57 26 60 1 58 27 61 1 59 27 62 1 60 28 30 1 61 30 31 1 62 30 32 1 63 30 33 1 64 31 63 1 65 32 34 1 66 32 35 1 67 32 36 1 68 33 64 1 69 33 65 1 70 33 66 1 @SUBSTRUCTURE 1 noname 1