@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3488 75 80 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.3819 -6.3374 0.5344 Cl 1 noname -0.0774 2 C1 17.3938 -6.4494 -1.1614 C.2 1 noname 0.0115 3 C2 16.2857 -6.9164 -1.9234 C.2 1 noname 0.0254 4 C3 18.5848 -6.0713 -1.8114 C.2 1 noname -0.0217 5 C4 16.4077 -6.9953 -3.3384 C.2 1 noname 0.0115 6 C5 15.0896 -7.3353 -1.2773 C.2 1 noname 0.0289 7 C6 18.6937 -6.1583 -3.2044 C.2 1 noname -0.0405 8 Cl2 15.1546 -7.5283 -4.3574 Cl 1 noname -0.0774 9 C7 17.6106 -6.6182 -3.9643 C.2 1 noname -0.0217 10 C8 14.8136 -8.7053 -1.0513 C.2 1 noname 0.0663 11 C9 14.1505 -6.3763 -0.8413 C.2 1 noname 0.0052 12 N1 13.6565 -9.0573 -0.4332 N.2 1 noname -0.1811 13 N2 15.7136 -9.6383 -1.4483 N.3 1 noname -0.0943 14 C10 12.9685 -6.7842 -0.1992 C.2 1 noname 0.0053 15 C11 12.7354 -8.1622 -0.0082 C.2 1 noname 0.0613 16 C12 15.6395 -10.9843 -1.2972 C.2 1 noname 0.1266 17 C13 11.9884 -5.8981 0.2768 C.2 1 noname 0.0304 18 N3 11.6053 -8.5882 0.6008 N.2 1 noname -0.1929 19 O1 14.6754 -11.5533 -0.7372 O.2 1 noname -0.2530 20 N4 16.6364 -11.7763 -1.7582 N.3 1 noname -0.1219 21 N5 10.8763 -6.3831 0.8789 N.2 1 noname -0.2262 22 C14 10.6743 -7.7141 1.0439 C.2 1 noname 0.0981 23 C15 17.7474 -11.3013 -2.3752 C.2 1 noname -0.0084 24 N6 9.5762 -8.2020 1.6449 N.3 1 noname -0.0681 25 C16 17.7544 -10.9202 -3.7412 C.2 1 noname -0.0203 26 C17 18.9164 -11.1632 -1.6031 C.2 1 noname -0.0301 27 C18 8.5551 -7.3860 2.1930 C.3 1 noname 0.0041 28 C19 18.9464 -10.3891 -4.3121 C.2 1 noname -0.0351 29 C20 16.6053 -11.0472 -4.5551 C.2 1 noname -0.0399 30 C21 20.0874 -10.6411 -2.1721 C.2 1 noname -0.0489 31 C22 7.4550 -8.2579 2.8240 C.3 1 noname -0.0273 32 C23 20.1033 -10.2530 -3.5200 C.2 1 noname -0.0471 33 C24 18.9643 -10.0000 -5.6681 C.2 1 noname -0.0463 34 C25 16.6353 -10.6571 -5.9032 C.2 1 noname -0.0554 35 C26 7.9730 -9.1069 4.0031 C.3 1 noname -0.0005 36 C27 17.8122 -10.1340 -6.4591 C.2 1 noname -0.0566 37 N7 9.0500 -10.0449 3.6152 N.3 1 noname -0.3006 38 C28 8.5469 -11.1388 2.7592 C.3 1 noname 0.0111 39 C29 9.6859 -10.6158 4.8182 C.3 1 noname 0.0111 40 C30 9.6999 -12.0718 2.3592 C.3 1 noname 0.0108 41 C31 10.8529 -11.5248 4.4063 C.3 1 noname 0.0108 42 N8 10.3558 -12.6248 3.5583 N.3 1 noname -0.3037 43 C32 11.4758 -13.4937 3.1584 C.3 1 noname -0.0132 44 H1 19.3868 -5.7363 -1.2734 H 1 noname 0.0638 45 H2 19.5617 -5.8842 -3.6664 H 1 noname 0.0623 46 H3 17.7106 -6.6762 -4.9793 H 1 noname 0.0638 47 H4 14.3315 -5.3812 -0.9882 H 1 noname 0.0638 48 H5 16.5085 -9.3053 -1.8912 H 1 noname 0.1400 49 H6 12.1053 -4.8891 0.1718 H 1 noname 0.0848 50 H7 16.5614 -12.7323 -1.6151 H 1 noname 0.1385 51 H8 9.4961 -9.1640 1.7330 H 1 noname 0.1312 52 H9 18.9143 -11.4322 -0.6190 H 1 noname 0.0639 53 H10 8.1120 -6.7749 1.4030 H 1 noname 0.0433 54 H11 8.9760 -6.7299 2.9560 H 1 noname 0.0433 55 H12 15.7352 -11.4211 -4.1731 H 1 noname 0.0629 56 H13 20.9294 -10.5421 -1.6040 H 1 noname 0.0623 57 H14 7.0170 -8.9009 2.0621 H 1 noname 0.0293 58 H15 6.6719 -7.5979 3.1991 H 1 noname 0.0293 59 H16 20.9633 -9.8730 -3.9170 H 1 noname 0.0629 60 H17 19.8133 -9.6170 -6.0861 H 1 noname 0.0629 61 H18 15.7982 -10.7510 -6.4801 H 1 noname 0.0622 62 H19 7.1369 -9.6599 4.4332 H 1 noname 0.0431 63 H20 8.3530 -8.4188 4.7602 H 1 noname 0.0431 64 H21 17.8322 -9.8509 -7.4380 H 1 noname 0.0622 65 H22 8.1158 -10.7328 1.8452 H 1 noname 0.0443 66 H23 7.7828 -11.7118 3.2872 H 1 noname 0.0443 67 H24 10.0759 -9.8137 5.4453 H 1 noname 0.0443 68 H25 8.9599 -11.1958 5.3913 H 1 noname 0.0443 69 H26 10.4188 -11.5127 1.7572 H 1 noname 0.0443 70 H27 9.2948 -12.8868 1.7583 H 1 noname 0.0443 71 H28 11.3129 -11.9358 5.3063 H 1 noname 0.0443 72 H29 11.5939 -10.9337 3.8653 H 1 noname 0.0443 73 H30 11.9478 -13.9187 4.0445 H 1 noname 0.0394 74 H31 11.1058 -14.3097 2.5364 H 1 noname 0.0394 75 H32 12.2188 -12.9247 2.5954 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 44 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 45 1 14 9 46 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 47 1 19 12 15 1 20 13 16 1 21 13 48 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 49 1 29 18 22 1 30 20 23 1 31 20 50 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 2 36 24 27 1 37 24 51 1 38 25 28 1 39 25 29 2 40 26 30 1 41 26 52 1 42 27 31 1 43 27 53 1 44 27 54 1 45 28 32 1 46 28 33 2 47 29 34 1 48 29 55 1 49 30 32 2 50 30 56 1 51 31 35 1 52 31 57 1 53 31 58 1 54 32 59 1 55 33 36 1 56 33 60 1 57 34 36 2 58 34 61 1 59 35 37 1 60 35 62 1 61 35 63 1 62 36 64 1 63 37 38 1 64 37 39 1 65 38 40 1 66 38 65 1 67 38 66 1 68 39 41 1 69 39 67 1 70 39 68 1 71 40 42 1 72 40 69 1 73 40 70 1 74 41 42 1 75 41 71 1 76 41 72 1 77 42 43 1 78 43 73 1 79 43 74 1 80 43 75 1 @SUBSTRUCTURE 1 noname 1