@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3501 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.8109 -6.1235 -3.7792 Cl 1 noname -0.0774 2 C1 16.9549 -5.8135 -2.5601 C.2 1 noname 0.0113 3 C2 16.7258 -6.0905 -1.1840 C.2 1 noname 0.0254 4 C3 18.1838 -5.2624 -2.9721 C.2 1 noname -0.0217 5 C4 17.7548 -5.8104 -0.2430 C.2 1 noname 0.0113 6 C5 15.4888 -6.6384 -0.7560 C.2 1 noname 0.0256 7 C6 19.1888 -4.9864 -2.0360 C.2 1 noname -0.0407 8 Cl2 17.6007 -6.1034 1.4250 Cl 1 noname -0.0774 9 C7 18.9757 -5.2604 -0.6779 C.2 1 noname -0.0217 10 C8 15.3107 -8.0323 -0.5799 C.2 1 noname 0.0649 11 C9 14.3987 -5.7754 -0.5069 C.2 1 noname 0.0045 12 N1 14.0986 -8.4853 -0.1678 N.2 1 noname -0.1846 13 N2 16.3316 -8.8983 -0.8299 N.3 1 noname -0.1318 14 C10 13.1607 -6.2953 -0.0909 C.2 1 noname 0.0029 15 C11 13.0376 -7.6873 0.0801 C.2 1 noname 0.0607 16 C12 16.3096 -10.2523 -0.7338 C.2 1 noname 0.0705 17 C13 12.0176 -5.5192 0.1651 C.2 1 noname 0.0301 18 N3 11.8665 -8.2312 0.4752 N.2 1 noname -0.1930 19 S1 17.7825 -11.0562 -1.1568 S.2 1 noname -0.0905 20 N4 15.2026 -10.9532 -0.3697 N.3 1 noname -0.1619 21 N5 10.8645 -6.1222 0.5521 N.2 1 noname -0.2263 22 C14 10.7765 -7.4652 0.7112 C.2 1 noname 0.0981 23 C15 15.0895 -12.2992 -0.2697 C.2 1 noname -0.0232 24 N6 9.6124 -8.0271 1.0873 N.3 1 noname -0.0681 25 C16 16.0635 -13.1171 0.3422 C.2 1 noname -0.0385 26 C17 13.8975 -12.8861 -0.7367 C.2 1 noname -0.0385 27 C18 9.4873 -9.4270 1.2903 C.3 1 noname 0.0041 28 C19 15.8584 -14.5041 0.4563 C.2 1 noname -0.0550 29 C20 13.6884 -14.2720 -0.6206 C.2 1 noname -0.0550 30 C21 8.0303 -9.8040 1.5914 C.3 1 noname -0.0273 31 C22 14.6714 -15.0810 -0.0266 C.2 1 noname -0.0640 32 C23 7.9072 -11.3049 1.9084 C.3 1 noname -0.0005 33 N7 8.5862 -12.1549 0.9075 N.3 1 noname -0.3006 34 C24 7.9071 -12.1008 -0.4034 C.3 1 noname 0.0111 35 C25 8.6262 -13.5529 1.3795 C.3 1 noname 0.0111 36 C26 8.6581 -12.9768 -1.4163 C.3 1 noname 0.0108 37 C27 9.3811 -14.4278 0.3676 C.3 1 noname 0.0108 38 N8 8.7101 -14.3728 -0.9433 N.3 1 noname -0.3037 39 C28 9.4430 -15.2017 -1.9152 C.3 1 noname -0.0132 40 H1 18.3588 -5.0594 -3.9580 H 1 noname 0.0638 41 H2 20.0767 -4.5873 -2.3420 H 1 noname 0.0623 42 H3 19.7217 -5.0543 -0.0098 H 1 noname 0.0638 43 H4 14.5057 -4.7663 -0.6339 H 1 noname 0.0638 44 H5 17.1726 -8.5083 -1.1158 H 1 noname 0.1376 45 H6 12.0445 -4.5052 0.0561 H 1 noname 0.0848 46 H7 14.3945 -10.4452 -0.2077 H 1 noname 0.1360 47 H8 8.8394 -7.4571 1.2183 H 1 noname 0.1312 48 H9 16.9174 -12.7060 0.7183 H 1 noname 0.0639 49 H10 13.1744 -12.3051 -1.1646 H 1 noname 0.0639 50 H11 10.1183 -9.7300 2.1284 H 1 noname 0.0433 51 H12 9.8113 -9.9560 0.3924 H 1 noname 0.0433 52 H13 16.5684 -15.0890 0.8963 H 1 noname 0.0623 53 H14 12.8223 -14.6880 -0.9625 H 1 noname 0.0623 54 H15 7.4062 -9.5559 0.7334 H 1 noname 0.0293 55 H16 7.6802 -9.2349 2.4535 H 1 noname 0.0293 56 H17 14.5213 -16.0870 0.0584 H 1 noname 0.0622 57 H18 6.8512 -11.5719 1.9735 H 1 noname 0.0431 58 H19 8.3662 -11.4739 2.8845 H 1 noname 0.0431 59 H20 7.8991 -11.0788 -0.7793 H 1 noname 0.0443 60 H21 6.8781 -12.4538 -0.3103 H 1 noname 0.0443 61 H22 9.1451 -13.6038 2.3376 H 1 noname 0.0443 62 H23 7.6131 -13.9388 1.5026 H 1 noname 0.0443 63 H24 8.1350 -12.9328 -2.3723 H 1 noname 0.0443 64 H25 9.6691 -12.5838 -1.5453 H 1 noname 0.0443 65 H26 9.3901 -15.4568 0.7306 H 1 noname 0.0443 66 H27 10.4101 -14.0728 0.2826 H 1 noname 0.0443 67 H28 9.4660 -16.2367 -1.5722 H 1 noname 0.0394 68 H29 8.9400 -15.1667 -2.8832 H 1 noname 0.0394 69 H30 10.4659 -14.8397 -2.0312 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 40 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 41 1 14 9 42 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 43 1 19 12 15 1 20 13 16 1 21 13 44 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 45 1 29 18 22 1 30 20 23 1 31 20 46 1 32 21 22 2 33 22 24 1 34 23 25 2 35 23 26 1 36 24 27 1 37 24 47 1 38 25 28 1 39 25 48 1 40 26 29 2 41 26 49 1 42 27 30 1 43 27 50 1 44 27 51 1 45 28 31 2 46 28 52 1 47 29 31 1 48 29 53 1 49 30 32 1 50 30 54 1 51 30 55 1 52 31 56 1 53 32 33 1 54 32 57 1 55 32 58 1 56 33 34 1 57 33 35 1 58 34 36 1 59 34 59 1 60 34 60 1 61 35 37 1 62 35 61 1 63 35 62 1 64 36 38 1 65 36 63 1 66 36 64 1 67 37 38 1 68 37 65 1 69 37 66 1 70 38 39 1 71 39 67 1 72 39 68 1 73 39 69 1 @SUBSTRUCTURE 1 noname 1