@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439894 83 89 1 SMALL USER_CHARGES @ATOM 1 S1 8.2909 -6.9359 0.8090 S.3 1 noname -0.1999 2 C1 6.5678 -6.8079 0.6540 C.2 1 noname 0.0381 3 C2 8.4029 -5.3008 0.2600 C.2 1 noname 0.0197 4 C3 5.6777 -7.8709 0.9281 C.2 1 noname 0.0010 5 C4 6.1027 -5.5458 0.2450 C.2 1 noname 0.0190 6 C5 7.1738 -4.6788 0.0020 C.2 1 noname 0.0012 7 C6 9.6168 -4.6198 0.0740 C.2 1 noname -0.0230 8 C7 6.1446 -9.1599 1.2971 C.2 1 noname 0.0090 9 C8 4.2936 -7.6199 0.8131 C.2 1 noname -0.0248 10 C9 4.7126 -5.3087 0.1181 C.2 1 noname 0.0055 11 C10 7.1567 -3.3437 -0.4558 C.2 1 noname -0.0374 12 C11 9.5948 -3.2887 -0.3788 C.2 1 noname -0.0524 13 C12 7.0936 -9.8558 0.5081 C.2 1 noname 0.0537 14 C13 5.6425 -9.7868 2.4592 C.2 1 noname -0.0200 15 C14 3.8195 -6.3588 0.4182 C.2 1 noname -0.0215 16 N1 4.2225 -4.0886 -0.2188 N.3 1 noname -0.1347 17 C15 8.3677 -2.6536 -0.6438 C.2 1 noname -0.0550 18 O1 7.5716 -9.2888 -0.6498 O.3 1 noname -0.1934 19 C16 7.5416 -11.1438 0.8832 C.2 1 noname 0.0217 20 C17 6.0835 -11.0658 2.8353 C.2 1 noname -0.0510 21 C18 3.3704 -3.8426 -1.2468 C.2 1 noname 0.1298 22 C19 8.5196 -9.8767 -1.4537 C.2 1 noname -0.0514 23 C20 8.4946 -11.7838 0.0553 C.2 1 noname 0.0918 24 C21 7.0305 -11.7427 2.0533 C.2 1 noname -0.0099 25 O2 2.9704 -4.7496 -2.0107 O.2 1 noname -0.2757 26 C22 2.9004 -2.4705 -1.4727 C.3 1 noname 0.0343 27 N2 8.9455 -9.1627 -2.5477 N.3 1 noname -0.1049 28 C23 8.9836 -11.1527 -1.1027 C.2 1 noname 0.0683 29 O3 8.9326 -12.9228 0.3343 O.2 1 noname -0.2932 30 C24 4.0674 -1.4894 -1.6927 C.3 1 noname 0.0066 31 C25 8.4305 -7.8505 -2.8167 C.3 1 noname 0.0286 32 C26 9.9055 -9.6196 -3.5117 C.3 1 noname 0.0286 33 N3 3.6003 -0.1803 -2.1937 N.3 1 noname -0.3002 34 C27 7.7854 -7.8335 -4.2107 C.3 1 noname 0.0599 35 C28 9.2645 -9.6046 -4.9077 C.3 1 noname 0.0599 36 C29 4.7743 0.6447 -2.5446 C.3 1 noname 0.0111 37 C30 2.7952 0.5327 -1.1806 C.3 1 noname 0.0111 38 O4 8.7244 -8.3115 -5.1727 O.3 1 noname -0.3786 39 C31 4.3292 2.0108 -3.0856 C.3 1 noname 0.0112 40 C32 2.3521 1.8998 -1.7225 C.3 1 noname 0.0112 41 N4 3.5281 2.7218 -2.0685 N.3 1 noname -0.2984 42 C33 3.0770 4.0399 -2.5634 C.3 1 noname 0.0219 43 C34 4.2380 5.0400 -2.6624 C.3 1 noname 0.0590 44 O5 3.7149 6.3311 -2.9604 O.3 1 noname -0.3832 45 C35 4.6589 7.3921 -3.0693 C.3 1 noname 0.0356 46 H1 10.5038 -5.0867 0.2651 H 1 noname 0.0637 47 H2 3.6165 -8.3608 1.0072 H 1 noname 0.0630 48 H3 6.2817 -2.8686 -0.6608 H 1 noname 0.0629 49 H4 10.4708 -2.7836 -0.5178 H 1 noname 0.0623 50 H5 4.9545 -9.3118 3.0463 H 1 noname 0.0630 51 H6 2.8124 -6.2057 0.3472 H 1 noname 0.0639 52 H7 4.5315 -3.3276 0.2942 H 1 noname 0.1371 53 H8 8.3567 -1.6885 -0.9757 H 1 noname 0.0622 54 H9 5.7145 -11.5028 3.6804 H 1 noname 0.0623 55 H10 7.3425 -12.6727 2.3374 H 1 noname 0.0631 56 H11 2.3233 -2.1604 -0.6016 H 1 noname 0.0374 57 H12 2.2513 -2.4515 -2.3497 H 1 noname 0.0374 58 H13 9.6785 -11.6376 -1.6666 H 1 noname 0.0702 59 H14 4.7473 -1.9204 -2.4307 H 1 noname 0.0435 60 H15 4.6073 -1.3514 -0.7536 H 1 noname 0.0435 61 H16 9.2554 -7.1375 -2.8026 H 1 noname 0.0459 62 H17 7.6854 -7.5205 -2.0916 H 1 noname 0.0459 63 H18 10.2815 -10.6216 -3.3217 H 1 noname 0.0459 64 H19 10.7555 -8.9355 -3.5107 H 1 noname 0.0459 65 H20 7.4913 -6.8154 -4.4646 H 1 noname 0.0580 66 H21 6.9013 -8.4725 -4.2106 H 1 noname 0.0580 67 H22 10.0184 -9.8425 -5.6587 H 1 noname 0.0580 68 H23 8.4684 -10.3496 -4.9517 H 1 noname 0.0580 69 H24 5.3582 0.1407 -3.3156 H 1 noname 0.0443 70 H25 5.4042 0.7977 -1.6665 H 1 noname 0.0443 71 H26 3.3762 0.6777 -0.2675 H 1 noname 0.0443 72 H27 1.8991 -0.0412 -0.9445 H 1 noname 0.0443 73 H28 5.2222 2.5849 -3.3285 H 1 noname 0.0443 74 H29 3.7431 1.8628 -3.9945 H 1 noname 0.0443 75 H30 1.7671 2.4029 -0.9514 H 1 noname 0.0443 76 H31 1.7240 1.7498 -2.6025 H 1 noname 0.0443 77 H32 2.6020 3.9370 -3.5404 H 1 noname 0.0454 78 H33 2.3479 4.4530 -1.8634 H 1 noname 0.0454 79 H34 4.7699 5.0701 -1.7103 H 1 noname 0.0579 80 H35 4.9240 4.7381 -3.4534 H 1 noname 0.0579 81 H36 4.1318 8.3172 -3.3053 H 1 noname 0.0529 82 H37 5.1898 7.5142 -2.1242 H 1 noname 0.0529 83 H38 5.3738 7.1742 -3.8633 H 1 noname 0.0529 @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 37 1 61 34 38 1 62 34 65 1 63 34 66 1 64 35 38 1 65 35 67 1 66 35 68 1 67 36 39 1 68 36 69 1 69 36 70 1 70 37 40 1 71 37 71 1 72 37 72 1 73 39 41 1 74 39 73 1 75 39 74 1 76 40 41 1 77 40 75 1 78 40 76 1 79 41 42 1 80 42 43 1 81 42 77 1 82 42 78 1 83 43 44 1 84 43 79 1 85 43 80 1 86 44 45 1 87 45 81 1 88 45 82 1 89 45 83 1 @SUBSTRUCTURE 1 noname 1