@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446586 91 96 1 SMALL USER_CHARGES @ATOM 1 Cl1 36.6823 -9.5497 2.9112 Cl 1 noname -0.0680 2 C1 37.2603 -11.1297 2.7113 C.2 1 noname 0.0293 3 C2 37.0872 -11.8247 1.4942 C.2 1 noname 0.0265 4 C3 37.9233 -11.7457 3.7904 C.2 1 noname 0.0192 5 O1 36.4261 -11.2016 0.4682 O.3 1 noname -0.2703 6 C4 37.5932 -13.1378 1.3822 C.2 1 noname 0.0216 7 C5 38.4202 -13.0598 3.6764 C.2 1 noname 0.0289 8 C6 36.1990 -11.8136 -0.8038 C.3 1 noname 0.0424 9 C7 38.2582 -13.7557 2.4593 C.2 1 noname 0.0229 10 O2 39.0563 -13.7098 4.6975 O.3 1 noname -0.2702 11 N1 38.7311 -15.0308 2.3264 N.3 1 noname -0.0859 12 C8 39.2952 -13.1057 5.9717 C.3 1 noname 0.0424 13 C9 40.0652 -15.2408 2.0664 C.2 1 noname 0.0982 14 C10 37.8820 -16.1098 2.4765 C.2 1 noname 0.0486 15 O3 40.8822 -14.3047 1.9115 O.2 1 noname -0.2611 16 N2 40.5461 -16.5008 1.9745 N.3 1 noname 0.0973 17 O4 36.5649 -15.8928 2.7345 O.3 1 noname -0.2624 18 C11 38.3600 -17.4319 2.3825 C.2 1 noname 0.0910 19 C12 39.7460 -17.5809 2.1285 C.2 1 noname 0.0881 20 C13 37.5439 -18.5779 2.5376 C.2 1 noname 0.0598 21 O5 40.2840 -18.7059 2.0276 O.2 1 noname -0.2815 22 N3 36.2448 -18.5028 2.7096 N.2 1 noname -0.2315 23 C14 35.4126 -19.5089 2.9007 C.2 1 noname 0.0057 24 C15 35.5866 -20.4329 3.9518 C.2 1 noname 0.0409 25 C16 34.2875 -19.6198 2.0637 C.2 1 noname -0.0130 26 C17 34.6485 -21.4599 4.1589 C.2 1 noname 0.0669 27 C18 33.3584 -20.6558 2.2577 C.2 1 noname 0.0039 28 F1 34.8165 -22.2859 5.1540 F 1 noname -0.1530 29 C19 33.5344 -21.5839 3.3018 C.2 1 noname 0.0544 30 O6 32.5973 -22.5549 3.5049 O.3 1 noname -0.1899 31 C20 32.6272 -23.6999 2.7589 C.2 1 noname 0.0164 32 C21 31.6261 -23.9579 1.7959 C.2 1 noname 0.0038 33 C22 33.6392 -24.6520 2.9880 C.2 1 noname -0.0059 34 C23 31.6820 -25.1790 1.0769 C.2 1 noname 0.0407 35 C24 30.5870 -23.0468 1.5159 C.2 1 noname 0.0234 36 C25 33.6462 -25.8430 2.2470 C.2 1 noname -0.0051 37 N4 32.6771 -26.0660 1.3260 N.2 1 noname -0.2634 38 C26 30.7089 -25.4729 0.1089 C.2 1 noname 0.0346 39 C27 29.6189 -23.3258 0.5329 C.2 1 noname 0.0426 40 C28 29.6748 -24.5578 -0.1620 C.2 1 noname 0.0550 41 O7 28.6838 -22.3467 0.3369 O.3 1 noname -0.2657 42 O8 28.7637 -24.8798 -1.1180 O.3 1 noname -0.2611 43 C29 27.7376 -22.3446 -0.7340 C.3 1 noname 0.0424 44 C30 27.7795 -25.8738 -0.8170 C.3 1 noname 0.0547 45 C31 26.9624 -26.1728 -2.0830 C.3 1 noname -0.0162 46 C32 27.8475 -26.7918 -3.1790 C.3 1 noname 0.0005 47 N5 28.5545 -28.0018 -2.7069 N.3 1 noname -0.3006 48 C33 29.6045 -28.3758 -3.6740 C.3 1 noname 0.0111 49 C34 27.6273 -29.1389 -2.5249 C.3 1 noname 0.0111 50 C35 30.3755 -29.6019 -3.1639 C.3 1 noname 0.0108 51 C36 28.3944 -30.3699 -2.0228 C.3 1 noname 0.0108 52 N6 29.4504 -30.7369 -2.9848 N.3 1 noname -0.3037 53 C37 30.1884 -31.9129 -2.4947 C.3 1 noname -0.0132 54 H1 38.0422 -11.2377 4.6675 H 1 noname 0.0667 55 H2 37.4751 -13.6538 0.5102 H 1 noname 0.0668 56 H3 35.6539 -11.1135 -1.4378 H 1 noname 0.0535 57 H4 37.1490 -12.0556 -1.2838 H 1 noname 0.0535 58 H5 35.6029 -12.7206 -0.6887 H 1 noname 0.0535 59 H6 39.8152 -13.8207 6.6098 H 1 noname 0.0535 60 H7 39.9182 -12.2166 5.8567 H 1 noname 0.0535 61 H8 38.3501 -12.8336 6.4458 H 1 noname 0.0535 62 H9 41.4892 -16.6328 1.7975 H 1 noname 0.1418 63 H10 36.3028 -14.9517 2.8006 H 1 noname 0.2193 64 H11 37.9809 -19.5029 2.5006 H 1 noname 0.0849 65 H12 36.3886 -20.3448 4.5789 H 1 noname 0.0677 66 H13 34.1404 -18.9467 1.3097 H 1 noname 0.0646 67 H14 32.5473 -20.7288 1.6437 H 1 noname 0.0652 68 H15 34.3602 -24.4829 3.6891 H 1 noname 0.0666 69 H16 30.5359 -22.1607 2.0210 H 1 noname 0.0659 70 H17 34.3751 -26.5390 2.4030 H 1 noname 0.0840 71 H18 30.7529 -26.3530 -0.4050 H 1 noname 0.0674 72 H19 27.0325 -23.1687 -0.6210 H 1 noname 0.0535 73 H20 28.2496 -22.4226 -1.6940 H 1 noname 0.0535 74 H21 27.1835 -21.4065 -0.7059 H 1 noname 0.0535 75 H22 27.1074 -25.5027 -0.0409 H 1 noname 0.0572 76 H23 28.2485 -26.7958 -0.4679 H 1 noname 0.0572 77 H24 26.5334 -25.2427 -2.4570 H 1 noname 0.0303 78 H25 26.1483 -26.8538 -1.8349 H 1 noname 0.0303 79 H26 28.5805 -26.0397 -3.4740 H 1 noname 0.0431 80 H27 27.2314 -27.0317 -4.0481 H 1 noname 0.0431 81 H28 30.3065 -27.5487 -3.7909 H 1 noname 0.0443 82 H29 29.1604 -28.6068 -4.6440 H 1 noname 0.0443 83 H30 27.1362 -29.3798 -3.4699 H 1 noname 0.0443 84 H31 26.8692 -28.8898 -1.7838 H 1 noname 0.0443 85 H32 31.1405 -29.8648 -3.8959 H 1 noname 0.0443 86 H33 30.8595 -29.3518 -2.2168 H 1 noname 0.0443 87 H34 27.6943 -31.1999 -1.9168 H 1 noname 0.0443 88 H35 28.8314 -30.1468 -1.0477 H 1 noname 0.0443 89 H36 29.5043 -32.7550 -2.3807 H 1 noname 0.0394 90 H37 30.9614 -32.1879 -3.2147 H 1 noname 0.0394 91 H38 30.6564 -31.6989 -1.5326 H 1 noname 0.0394 @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 54 1 8 5 8 1 9 6 9 2 10 6 55 1 11 7 10 1 12 7 9 1 13 8 56 1 14 8 57 1 15 8 58 1 16 9 11 1 17 10 12 1 18 11 13 1 19 11 14 1 20 12 59 1 21 12 60 1 22 12 61 1 23 13 15 2 24 13 16 1 25 14 17 1 26 14 18 2 27 16 19 1 28 16 62 1 29 17 63 1 30 18 20 1 31 18 19 1 32 19 21 2 33 20 22 2 34 20 64 1 35 22 23 1 36 23 24 2 37 23 25 1 38 24 26 1 39 24 65 1 40 25 27 2 41 25 66 1 42 26 28 1 43 26 29 2 44 27 29 1 45 27 67 1 46 29 30 1 47 30 31 1 48 31 32 1 49 31 33 2 50 32 34 1 51 32 35 2 52 33 36 1 53 33 68 1 54 34 37 1 55 34 38 2 56 35 39 1 57 35 69 1 58 36 37 2 59 36 70 1 60 38 40 1 61 38 71 1 62 39 41 1 63 39 40 2 64 40 42 1 65 41 43 1 66 42 44 1 67 43 72 1 68 43 73 1 69 43 74 1 70 44 45 1 71 44 75 1 72 44 76 1 73 45 46 1 74 45 77 1 75 45 78 1 76 46 47 1 77 46 79 1 78 46 80 1 79 47 48 1 80 47 49 1 81 48 50 1 82 48 81 1 83 48 82 1 84 49 51 1 85 49 83 1 86 49 84 1 87 50 52 1 88 50 85 1 89 50 86 1 90 51 52 1 91 51 87 1 92 51 88 1 93 52 53 1 94 53 89 1 95 53 90 1 96 53 91 1 @SUBSTRUCTURE 1 noname 1