@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439916 83 89 1 SMALL USER_CHARGES @ATOM 1 S1 0.1798 -1.9797 -7.2118 S.3 1 noname -0.1999 2 C1 1.2627 -0.9877 -6.2888 C.2 1 noname 0.0381 3 C2 1.5187 -3.0206 -7.5528 C.2 1 noname 0.0197 4 C3 0.8677 0.1982 -5.6298 C.2 1 noname 0.0010 5 C4 2.5846 -1.4617 -6.2208 C.2 1 noname 0.0190 6 C5 2.7316 -2.6366 -6.9658 C.2 1 noname 0.0012 7 C6 1.4297 -4.1685 -8.3567 C.2 1 noname -0.0230 8 C7 -0.4592 0.6852 -5.7138 C.2 1 noname 0.0090 9 C8 1.8386 0.8942 -4.8788 C.2 1 noname -0.0248 10 C9 3.5525 -0.7527 -5.4708 C.2 1 noname 0.0055 11 C10 3.8865 -3.4165 -7.1867 C.2 1 noname -0.0374 12 C11 2.5826 -4.9425 -8.5756 C.2 1 noname -0.0524 13 C12 -1.0752 0.9342 -6.9637 C.2 1 noname 0.0537 14 C13 -1.1892 0.9502 -4.5328 C.2 1 noname -0.0200 15 C14 3.1595 0.4252 -4.8008 C.2 1 noname -0.0215 16 N1 4.8164 -1.2176 -5.3217 N.3 1 noname -0.1347 17 C15 3.8064 -4.5684 -7.9916 C.2 1 noname -0.0550 18 O1 -0.3723 0.7283 -8.1256 O.3 1 noname -0.1934 19 C16 -2.4042 1.4182 -7.0317 C.2 1 noname 0.0217 20 C17 -2.5072 1.4312 -4.5957 C.2 1 noname -0.0510 21 C18 5.9463 -0.5236 -5.5997 C.2 1 noname 0.1298 22 C19 -0.9004 0.9203 -9.3815 C.2 1 noname -0.0514 23 C20 -2.9632 1.6403 -8.3126 C.2 1 noname 0.0918 24 C21 -3.1142 1.6623 -5.8387 C.2 1 noname -0.0099 25 O2 5.9183 0.6353 -6.0716 O.2 1 noname -0.2757 26 C22 7.2432 -1.1285 -5.2717 C.3 1 noname 0.0340 27 N2 -0.0924 0.6233 -10.4524 N.3 1 noname -0.1049 28 C23 -2.2184 1.3923 -9.4794 C.2 1 noname 0.0683 29 O3 -4.1372 2.0573 -8.4405 O.2 1 noname -0.2932 30 C24 7.3662 -1.4004 -3.7617 C.3 1 noname 0.0035 31 C25 -0.4665 0.7484 -11.8313 C.3 1 noname 0.0286 32 C26 1.2354 0.1184 -10.2543 C.3 1 noname 0.0286 33 N3 7.1842 -0.1485 -3.0127 N.3 1 noname -0.3161 34 C27 -0.3435 -0.6234 -12.5132 C.3 1 noname 0.0599 35 C28 1.3473 -1.2624 -10.9162 C.3 1 noname 0.0599 36 C29 7.0231 -0.4044 -1.5757 C.3 1 noname -0.0036 37 O4 0.9583 -1.1603 -12.2851 O.3 1 noname -0.3786 38 C30 6.5331 0.8725 -0.8747 C.3 1 noname -0.0278 39 C31 5.1521 1.2945 -1.4076 C.3 1 noname -0.0004 40 N4 4.6740 2.5475 -0.7825 N.3 1 noname -0.2986 41 C32 4.2360 2.3865 0.6223 C.3 1 noname 0.0219 42 C33 3.5860 3.1635 -1.5735 C.3 1 noname 0.0219 43 C34 2.9090 1.6156 0.7383 C.3 1 noname 0.0595 44 C35 2.2810 2.3576 -1.4704 C.3 1 noname 0.0595 45 O5 1.9250 2.2186 -0.0975 O.3 1 noname -0.3786 46 H1 0.5397 -4.4345 -8.7777 H 1 noname 0.0637 47 H2 1.5905 1.7552 -4.3868 H 1 noname 0.0630 48 H3 4.7844 -3.1615 -6.7797 H 1 noname 0.0629 49 H4 2.5305 -5.7784 -9.1586 H 1 noname 0.0623 50 H5 -0.7673 0.7843 -3.6168 H 1 noname 0.0630 51 H6 3.8384 0.9453 -4.2447 H 1 noname 0.0639 52 H7 4.9204 -2.1256 -4.9997 H 1 noname 0.1371 53 H8 4.6404 -5.1323 -8.1556 H 1 noname 0.0622 54 H9 -3.0243 1.6113 -3.7347 H 1 noname 0.0623 55 H10 -4.0732 2.0133 -5.8706 H 1 noname 0.0631 56 H11 7.3482 -2.0664 -5.8166 H 1 noname 0.0374 57 H12 8.0461 -0.4545 -5.5756 H 1 noname 0.0374 58 H13 -2.6564 1.5563 -10.3823 H 1 noname 0.0702 59 H14 6.6092 -2.1303 -3.4667 H 1 noname 0.0432 60 H15 8.3541 -1.8104 -3.5486 H 1 noname 0.0432 61 H16 0.2204 1.4434 -12.3182 H 1 noname 0.0459 62 H17 -1.4775 1.1165 -11.9842 H 1 noname 0.0459 63 H18 1.5113 0.0184 -9.2033 H 1 noname 0.0459 64 H19 1.9473 0.7954 -10.7273 H 1 noname 0.0459 65 H20 6.3022 0.2515 -3.3346 H 1 noname 0.1222 66 H21 -0.5076 -0.5123 -13.5851 H 1 noname 0.0580 67 H22 -1.0955 -1.3003 -12.1051 H 1 noname 0.0580 68 H23 2.3762 -1.6183 -10.8552 H 1 noname 0.0580 69 H24 0.6933 -1.9674 -10.4022 H 1 noname 0.0580 70 H25 6.2931 -1.1973 -1.4097 H 1 noname 0.0428 71 H26 7.9820 -0.7053 -1.1506 H 1 noname 0.0428 72 H27 6.4730 0.6745 0.1942 H 1 noname 0.0292 73 H28 7.2490 1.6775 -1.0466 H 1 noname 0.0292 74 H29 5.2490 1.4646 -2.4795 H 1 noname 0.0431 75 H30 4.4391 0.4856 -1.2505 H 1 noname 0.0431 76 H31 4.0910 3.3785 1.0504 H 1 noname 0.0454 77 H32 4.9999 1.8766 1.2063 H 1 noname 0.0454 78 H33 3.8800 3.2425 -2.6214 H 1 noname 0.0454 79 H34 3.4020 4.1695 -1.1935 H 1 noname 0.0454 80 H35 3.0530 0.5757 0.4454 H 1 noname 0.0579 81 H36 2.5650 1.6446 1.7724 H 1 noname 0.0579 82 H37 2.4129 1.3727 -1.9184 H 1 noname 0.0579 83 H38 1.4860 2.8836 -1.9984 H 1 noname 0.0579 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 46 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 47 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 48 1 22 12 17 1 23 12 49 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 50 1 28 15 51 1 29 16 21 1 30 16 52 1 31 17 53 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 54 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 55 1 44 26 30 1 45 26 56 1 46 26 57 1 47 27 31 1 48 27 32 1 49 28 58 1 50 30 33 1 51 30 59 1 52 30 60 1 53 31 34 1 54 31 61 1 55 31 62 1 56 32 35 1 57 32 63 1 58 32 64 1 59 33 36 1 60 33 65 1 61 34 37 1 62 34 66 1 63 34 67 1 64 35 37 1 65 35 68 1 66 35 69 1 67 36 38 1 68 36 70 1 69 36 71 1 70 38 39 1 71 38 72 1 72 38 73 1 73 39 40 1 74 39 74 1 75 39 75 1 76 40 41 1 77 40 42 1 78 41 43 1 79 41 76 1 80 41 77 1 81 42 44 1 82 42 78 1 83 42 79 1 84 43 45 1 85 43 80 1 86 43 81 1 87 44 45 1 88 44 82 1 89 44 83 1 @SUBSTRUCTURE 1 noname 1