@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443979 65 69 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.8841 -11.3436 4.7232 Cl 1 noname -0.0642 2 C1 7.3301 -12.1826 4.4372 C.2 1 noname 0.0349 3 C2 7.5961 -13.4336 5.0383 C.2 1 noname 0.0270 4 C3 8.2871 -11.6085 3.5773 C.2 1 noname -0.0097 5 F1 6.7450 -14.0075 5.8464 F 1 noname -0.1617 6 C4 8.8110 -14.0906 4.7744 C.2 1 noname -0.0008 7 C5 9.4971 -12.2705 3.2983 C.2 1 noname -0.0240 8 C6 9.7580 -13.5115 3.9144 C.2 1 noname -0.0392 9 N1 10.3860 -11.6495 2.4813 N.3 1 noname 0.0049 10 C7 11.1050 -12.2204 1.4753 C.2 1 noname 0.0442 11 N2 10.9769 -13.5424 1.1884 N.2 1 noname -0.2405 12 C8 11.9830 -11.4354 0.6964 C.2 1 noname -0.0127 13 C9 11.6609 -14.1444 0.1884 C.2 1 noname 0.0481 14 C10 12.6840 -12.0863 -0.3475 C.2 1 noname 0.0543 15 C11 12.1939 -10.0563 0.9114 C.2 1 noname 0.0174 16 N3 12.5069 -13.4103 -0.5675 N.2 1 noname -0.2501 17 C12 13.5710 -11.3623 -1.1615 C.2 1 noname 0.0349 18 C13 13.0749 -9.3252 0.0865 C.2 1 noname 0.0245 19 C14 13.7639 -9.9862 -0.9525 C.2 1 noname 0.0519 20 N4 13.3359 -8.0081 0.2825 N.3 1 noname -0.1249 21 O1 14.6439 -9.3321 -1.7624 O.3 1 noname -0.2606 22 C15 12.4338 -7.0310 0.5636 C.2 1 noname 0.0444 23 C16 14.1758 -8.3131 -2.6534 C.3 1 noname 0.0898 24 O2 11.2227 -7.3160 0.7116 O.2 1 noname -0.2728 25 N5 12.8238 -5.7230 0.6426 N.3 1 noname -0.0466 26 C17 13.2598 -8.8480 -3.7554 C.3 1 noname 0.0736 27 C18 15.3328 -7.7100 -3.4524 C.3 1 noname -0.0003 28 C19 11.8867 -4.6709 0.8886 C.3 1 noname 0.0199 29 C20 14.1738 -5.2959 0.4386 C.3 1 noname 0.0199 30 O3 13.3857 -7.8759 -4.7844 O.3 1 noname -0.3785 31 C21 14.7137 -7.3600 -4.8124 C.3 1 noname 0.0494 32 C22 11.9176 -3.6898 -0.2963 C.3 1 noname 0.0117 33 C23 14.2178 -4.2989 -0.7333 C.3 1 noname 0.0117 34 N6 13.2786 -3.1687 -0.5473 N.3 1 noname -0.2984 35 C24 13.6946 -2.2107 0.5017 C.3 1 noname 0.0216 36 C25 14.9106 -1.3826 0.0638 C.3 1 noname 0.0559 37 O4 15.1586 -0.3645 1.0228 O.3 1 noname -0.3949 38 H1 8.1040 -10.7005 3.1433 H 1 noname 0.0656 39 H2 9.0120 -14.9915 5.2114 H 1 noname 0.0654 40 H3 10.6410 -13.9945 3.7434 H 1 noname 0.0640 41 H4 10.4780 -10.6914 2.5953 H 1 noname 0.1357 42 H5 11.5389 -15.1404 0.0074 H 1 noname 0.1062 43 H6 11.7139 -9.5782 1.6745 H 1 noname 0.0648 44 H7 14.0769 -11.8363 -1.9105 H 1 noname 0.0673 45 H8 14.2489 -7.7311 0.1255 H 1 noname 0.1386 46 H9 13.6648 -7.5090 -2.1234 H 1 noname 0.0633 47 H10 12.2287 -8.9290 -3.4114 H 1 noname 0.0593 48 H11 13.6197 -9.8150 -4.1103 H 1 noname 0.0593 49 H12 15.7268 -6.8229 -2.9554 H 1 noname 0.0317 50 H13 16.1238 -8.4490 -3.5864 H 1 noname 0.0317 51 H14 12.1647 -4.1468 1.8037 H 1 noname 0.0449 52 H15 10.8646 -5.0358 1.0067 H 1 noname 0.0449 53 H16 14.8538 -6.1149 0.2087 H 1 noname 0.0449 54 H17 14.5347 -4.8098 1.3447 H 1 noname 0.0449 55 H18 15.2807 -7.8329 -5.6154 H 1 noname 0.0567 56 H19 14.6897 -6.2799 -4.9583 H 1 noname 0.0567 57 H20 11.5736 -4.2148 -1.1893 H 1 noname 0.0444 58 H21 11.2316 -2.8647 -0.1012 H 1 noname 0.0444 59 H22 13.9407 -4.8298 -1.6452 H 1 noname 0.0444 60 H23 15.2357 -3.9328 -0.8552 H 1 noname 0.0444 61 H24 13.9286 -2.7246 1.4338 H 1 noname 0.0454 62 H25 12.8766 -1.5136 0.6908 H 1 noname 0.0454 63 H26 14.7106 -0.9235 -0.9051 H 1 noname 0.0576 64 H27 15.7926 -2.0175 -0.0101 H 1 noname 0.0576 65 H28 15.9235 0.2114 0.8129 H 1 noname 0.2100 @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 38 1 8 6 8 2 9 6 39 1 10 7 9 1 11 7 8 1 12 8 40 1 13 9 10 1 14 9 41 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 42 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 43 1 26 17 19 1 27 17 44 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 45 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 46 1 39 25 28 1 40 25 29 1 41 26 30 1 42 26 47 1 43 26 48 1 44 27 31 1 45 27 49 1 46 27 50 1 47 28 32 1 48 28 51 1 49 28 52 1 50 29 33 1 51 29 53 1 52 29 54 1 53 30 31 1 54 31 55 1 55 31 56 1 56 32 34 1 57 32 57 1 58 32 58 1 59 33 34 1 60 33 59 1 61 33 60 1 62 34 35 1 63 35 36 1 64 35 61 1 65 35 62 1 66 36 37 1 67 36 63 1 68 36 64 1 69 37 65 1 @SUBSTRUCTURE 1 noname 1