@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3484 72 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 16.0622 -6.6189 -3.7530 Cl 1 noname -0.0774 2 C1 17.0471 -5.9788 -2.5249 C.2 1 noname 0.0115 3 C2 16.7110 -6.0358 -1.1429 C.2 1 noname 0.0254 4 C3 18.2540 -5.3778 -2.9299 C.2 1 noname -0.0217 5 C4 17.6089 -5.4817 -0.1909 C.2 1 noname 0.0115 6 C5 15.5010 -6.6477 -0.7219 C.2 1 noname 0.0289 7 C6 19.1319 -4.8358 -1.9828 C.2 1 noname -0.0405 8 Cl2 17.3159 -5.4867 1.4840 Cl 1 noname -0.0774 9 C7 18.8109 -4.8867 -0.6199 C.2 1 noname -0.0217 10 C8 15.4590 -7.9976 -0.2949 C.2 1 noname 0.0663 11 C9 14.3071 -5.8926 -0.7148 C.2 1 noname 0.0052 12 N1 14.2660 -8.5215 0.0861 N.2 1 noname -0.1811 13 N2 16.5949 -8.7465 -0.2588 N.3 1 noname -0.0943 14 C10 13.0980 -6.4786 -0.2998 C.2 1 noname 0.0053 15 C11 13.1049 -7.8315 0.0941 C.2 1 noname 0.0613 16 C12 16.7278 -10.0254 0.1771 C.2 1 noname 0.1260 17 C13 11.8660 -5.8066 -0.2438 C.2 1 noname 0.0304 18 N3 11.9649 -8.4384 0.4891 N.2 1 noname -0.1929 19 O1 17.8857 -10.4943 0.1171 O.2 1 noname -0.2531 20 N4 15.6858 -10.7623 0.6501 N.3 1 noname -0.1275 21 N5 10.7550 -6.4645 0.1711 N.2 1 noname -0.2262 22 C14 10.7879 -7.7704 0.5322 C.2 1 noname 0.0981 23 C15 15.7188 -12.0242 1.1532 C.2 1 noname -0.0303 24 N6 9.6639 -8.3913 0.9382 N.3 1 noname -0.0681 25 C16 16.7947 -12.5431 1.9042 C.2 1 noname -0.0360 26 C17 14.5718 -12.8191 0.9663 C.2 1 noname -0.0360 27 C18 9.6489 -9.7732 1.2622 C.3 1 noname 0.0041 28 C19 16.7256 -13.8391 2.4472 C.2 1 noname -0.0585 29 C20 14.5047 -14.1150 1.5053 C.2 1 noname -0.0585 30 C21 8.2859 -10.1961 1.8293 C.3 1 noname -0.0273 31 C22 15.5786 -14.6310 2.2542 C.2 1 noname -0.0574 32 C23 8.1818 -11.7300 1.9073 C.3 1 noname -0.0005 33 C24 15.5106 -15.9758 2.8483 C.3 1 noname -0.0027 34 N7 9.4087 -12.3450 2.4553 N.3 1 noname -0.3006 35 C25 9.4007 -13.8018 2.2264 C.3 1 noname 0.0111 36 C26 9.5637 -12.0739 3.8984 C.3 1 noname 0.0111 37 C27 10.7246 -14.4048 2.7184 C.3 1 noname 0.0108 38 C28 10.8856 -12.6779 4.3964 C.3 1 noname 0.0108 39 N8 10.9016 -14.1338 4.1574 N.3 1 noname -0.3037 40 C29 12.1795 -14.7017 4.6195 C.3 1 noname -0.0132 41 H1 18.5049 -5.3308 -3.9198 H 1 noname 0.0638 42 H2 20.0059 -4.4047 -2.2848 H 1 noname 0.0623 43 H3 19.4638 -4.4836 0.0561 H 1 noname 0.0638 44 H4 14.3190 -4.9136 -1.0088 H 1 noname 0.0638 45 H5 17.4098 -8.3175 -0.5608 H 1 noname 0.1400 46 H6 11.7990 -4.8235 -0.5117 H 1 noname 0.0848 47 H7 14.8108 -10.3522 0.6062 H 1 noname 0.1385 48 H8 8.8419 -7.8793 0.9972 H 1 noname 0.1312 49 H9 17.6266 -11.9771 2.0743 H 1 noname 0.0639 50 H10 13.7777 -12.4541 0.4393 H 1 noname 0.0639 51 H11 10.4178 -9.9841 2.0083 H 1 noname 0.0433 52 H12 9.8608 -10.3541 0.3613 H 1 noname 0.0433 53 H13 17.5096 -14.1980 2.9923 H 1 noname 0.0625 54 H14 13.6667 -14.6780 1.3573 H 1 noname 0.0625 55 H15 7.4898 -9.8251 1.1823 H 1 noname 0.0293 56 H16 8.1598 -9.7671 2.8233 H 1 noname 0.0293 57 H17 8.0258 -12.0969 0.8914 H 1 noname 0.0431 58 H18 7.3158 -12.0060 2.5114 H 1 noname 0.0431 59 H19 14.5596 -16.4598 2.6233 H 1 noname 0.0279 60 H20 16.3195 -16.5918 2.4533 H 1 noname 0.0279 61 H21 15.6155 -15.9008 3.9313 H 1 noname 0.0279 62 H22 8.5686 -14.2648 2.7584 H 1 noname 0.0443 63 H23 9.3016 -14.0068 1.1604 H 1 noname 0.0443 64 H24 8.7336 -12.5099 4.4564 H 1 noname 0.0443 65 H25 9.5876 -10.9999 4.0784 H 1 noname 0.0443 66 H26 10.7045 -15.4817 2.5475 H 1 noname 0.0443 67 H27 11.5455 -13.9687 2.1475 H 1 noname 0.0443 68 H28 10.9785 -12.4828 5.4654 H 1 noname 0.0443 69 H29 11.7165 -12.1989 3.8744 H 1 noname 0.0443 70 H30 12.2894 -14.5326 5.6915 H 1 noname 0.0394 71 H31 12.1944 -15.7756 4.4335 H 1 noname 0.0394 72 H32 13.0174 -14.2366 4.0975 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 41 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 42 1 14 9 43 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 44 1 19 12 15 1 20 13 16 1 21 13 45 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 46 1 29 18 22 1 30 20 23 1 31 20 47 1 32 21 22 2 33 22 24 1 34 23 25 2 35 23 26 1 36 24 27 1 37 24 48 1 38 25 28 1 39 25 49 1 40 26 29 2 41 26 50 1 42 27 30 1 43 27 51 1 44 27 52 1 45 28 31 2 46 28 53 1 47 29 31 1 48 29 54 1 49 30 32 1 50 30 55 1 51 30 56 1 52 31 33 1 53 32 34 1 54 32 57 1 55 32 58 1 56 33 59 1 57 33 60 1 58 33 61 1 59 34 35 1 60 34 36 1 61 35 37 1 62 35 62 1 63 35 63 1 64 36 38 1 65 36 64 1 66 36 65 1 67 37 39 1 68 37 66 1 69 37 67 1 70 38 39 1 71 38 68 1 72 38 69 1 73 39 40 1 74 40 70 1 75 40 71 1 76 40 72 1 @SUBSTRUCTURE 1 noname 1