@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3487 73 77 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.4939 -7.8608 -4.3718 Cl 1 noname -0.0774 2 C1 16.6888 -7.1578 -3.3858 C.2 1 noname 0.0115 3 C2 16.5297 -6.9548 -1.9848 C.2 1 noname 0.0254 4 C3 17.8817 -6.7708 -4.0237 C.2 1 noname -0.0217 5 C4 17.5936 -6.3557 -1.2538 C.2 1 noname 0.0115 6 C5 15.3488 -7.3867 -1.3188 C.2 1 noname 0.0289 7 C6 18.9215 -6.1827 -3.2927 C.2 1 noname -0.0405 8 Cl2 17.5446 -6.0937 0.4261 Cl 1 noname -0.0774 9 C7 18.7755 -5.9737 -1.9147 C.2 1 noname -0.0217 10 C8 15.1147 -8.7576 -1.0457 C.2 1 noname 0.0663 11 C9 14.3828 -6.4437 -0.9058 C.2 1 noname 0.0052 12 N1 13.9777 -9.1205 -0.3997 N.2 1 noname -0.1811 13 N2 16.0216 -9.6785 -1.4557 N.3 1 noname -0.0943 14 C10 13.2158 -6.8646 -0.2457 C.2 1 noname 0.0053 15 C11 13.0308 -8.2415 0.0012 C.2 1 noname 0.0613 16 C12 15.9826 -11.0233 -1.2726 C.2 1 noname 0.1260 17 C13 12.1988 -5.9986 0.1862 C.2 1 noname 0.0304 18 N3 11.9118 -8.6824 0.6153 N.2 1 noname -0.1929 19 O1 15.0765 -11.5883 -0.6226 O.2 1 noname -0.2531 20 N4 16.9314 -11.8203 -1.8196 N.3 1 noname -0.1286 21 N5 11.0958 -6.5015 0.7912 N.2 1 noname -0.2262 22 C14 10.9378 -7.8284 1.0093 C.2 1 noname 0.0981 23 C15 17.9453 -11.3782 -2.6015 C.2 1 noname -0.0329 24 N6 9.7988 -8.2633 1.5824 N.3 1 noname -0.0681 25 C16 18.0183 -11.8202 -3.9354 C.2 1 noname -0.0239 26 C17 18.9212 -10.4842 -2.1154 C.2 1 noname -0.0239 27 C18 9.5017 -9.6312 1.8324 C.3 1 noname 0.0041 28 C19 19.0372 -11.3551 -4.7823 C.2 1 noname -0.0225 29 C20 19.9401 -10.0222 -2.9634 C.2 1 noname -0.0225 30 C21 8.3817 -10.1061 0.8935 C.3 1 noname -0.0273 31 C22 20.0061 -10.4471 -4.3023 C.2 1 noname 0.0014 32 C23 8.8066 -10.0481 -0.5853 C.3 1 noname -0.0005 33 O2 21.0220 -9.9451 -5.0632 O.3 1 noname -0.2778 34 N7 10.0525 -10.8010 -0.8452 N.3 1 noname -0.3006 35 C24 21.2240 -10.3251 -6.4261 C.3 1 noname 0.0423 36 C25 10.5954 -10.4269 -2.1671 C.3 1 noname 0.0111 37 C26 9.8185 -12.2589 -0.7972 C.3 1 noname 0.0111 38 C27 11.8893 -11.1999 -2.4610 C.3 1 noname 0.0108 39 C28 11.1203 -13.0178 -1.0921 C.3 1 noname 0.0108 40 N8 11.6243 -12.6497 -2.4280 N.3 1 noname -0.3037 41 C29 12.8612 -13.3956 -2.7179 C.3 1 noname -0.0132 42 H1 18.0066 -6.9157 -5.0276 H 1 noname 0.0638 43 H2 19.7844 -5.9067 -3.7616 H 1 noname 0.0623 44 H3 19.5465 -5.5456 -1.3976 H 1 noname 0.0638 45 H4 14.5307 -5.4487 -1.0897 H 1 noname 0.0638 46 H5 16.7815 -9.3394 -1.9516 H 1 noname 0.1400 47 H6 12.2767 -4.9916 0.0413 H 1 noname 0.0848 48 H7 16.8374 -12.7771 -1.6945 H 1 noname 0.1385 49 H8 9.1258 -7.6013 1.8054 H 1 noname 0.1312 50 H9 17.3193 -12.4701 -4.2963 H 1 noname 0.0640 51 H10 18.8862 -10.1622 -1.1474 H 1 noname 0.0640 52 H11 9.1647 -9.7291 2.8634 H 1 noname 0.0433 53 H12 10.3746 -10.2731 1.6964 H 1 noname 0.0433 54 H13 19.0682 -11.6771 -5.7492 H 1 noname 0.0650 55 H14 20.6390 -9.3692 -2.6043 H 1 noname 0.0650 56 H15 7.5077 -9.4680 1.0336 H 1 noname 0.0293 57 H16 8.1057 -11.1270 1.1556 H 1 noname 0.0293 58 H17 8.9596 -8.9990 -0.8462 H 1 noname 0.0431 59 H18 7.9976 -10.4370 -1.2052 H 1 noname 0.0431 60 H19 22.0949 -9.7950 -6.8120 H 1 noname 0.0535 61 H20 21.4079 -11.3980 -6.4980 H 1 noname 0.0535 62 H21 20.3539 -10.0590 -7.0290 H 1 noname 0.0535 63 H22 9.8644 -10.6429 -2.9490 H 1 noname 0.0443 64 H23 10.8234 -9.3609 -2.1781 H 1 noname 0.0443 65 H24 9.0625 -12.5448 -1.5301 H 1 noname 0.0443 66 H25 9.4774 -12.5468 0.1967 H 1 noname 0.0443 67 H26 12.2522 -10.9148 -3.4500 H 1 noname 0.0443 68 H27 12.6432 -10.9368 -1.7170 H 1 noname 0.0443 69 H28 10.9183 -14.0887 -1.0581 H 1 noname 0.0443 70 H29 11.8602 -12.7707 -0.3271 H 1 noname 0.0443 71 H30 12.6491 -14.4655 -2.7279 H 1 noname 0.0394 72 H31 13.2471 -13.1076 -3.6968 H 1 noname 0.0394 73 H32 13.6191 -13.1906 -1.9609 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 42 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 43 1 14 9 44 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 45 1 19 12 15 1 20 13 16 1 21 13 46 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 47 1 29 18 22 1 30 20 23 1 31 20 48 1 32 21 22 2 33 22 24 1 34 23 25 2 35 23 26 1 36 24 27 1 37 24 49 1 38 25 28 1 39 25 50 1 40 26 29 2 41 26 51 1 42 27 30 1 43 27 52 1 44 27 53 1 45 28 31 2 46 28 54 1 47 29 31 1 48 29 55 1 49 30 32 1 50 30 56 1 51 30 57 1 52 31 33 1 53 32 34 1 54 32 58 1 55 32 59 1 56 33 35 1 57 34 36 1 58 34 37 1 59 35 60 1 60 35 61 1 61 35 62 1 62 36 38 1 63 36 63 1 64 36 64 1 65 37 39 1 66 37 65 1 67 37 66 1 68 38 40 1 69 38 67 1 70 38 68 1 71 39 40 1 72 39 69 1 73 39 70 1 74 40 41 1 75 41 71 1 76 41 72 1 77 41 73 1 @SUBSTRUCTURE 1 noname 1