@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3477 73 76 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.9863 -6.9335 1.2582 Cl 1 noname -0.0774 2 C1 18.0792 -6.4724 -0.3757 C.2 1 noname 0.0115 3 C2 16.9762 -6.5334 -1.2727 C.2 1 noname 0.0254 4 C3 19.3293 -6.0054 -0.8237 C.2 1 noname -0.0217 5 C4 17.1651 -6.1213 -2.6217 C.2 1 noname 0.0115 6 C5 15.7141 -7.0253 -0.8367 C.2 1 noname 0.0287 7 C6 19.5002 -5.5973 -2.1537 C.2 1 noname -0.0405 8 Cl2 15.9400 -6.1793 -3.7997 Cl 1 noname -0.0774 9 C7 18.4231 -5.6552 -3.0477 C.2 1 noname -0.0217 10 C8 15.4820 -8.4093 -0.6436 C.2 1 noname 0.0663 11 C9 14.6580 -6.1223 -0.5936 C.2 1 noname 0.0052 12 N1 14.2550 -8.8243 -0.2306 N.2 1 noname -0.1814 13 N2 16.4890 -9.2913 -0.8716 N.3 1 noname -0.1056 14 C10 13.4039 -6.5952 -0.1695 C.2 1 noname 0.0050 15 C11 13.2239 -7.9822 0.0104 C.2 1 noname 0.0613 16 C12 16.4500 -10.6383 -0.7405 C.2 1 noname 0.0446 17 C13 12.2998 -5.7671 0.0895 C.2 1 noname 0.0304 18 N3 12.0288 -8.4672 0.4165 N.2 1 noname -0.1929 19 O1 15.4269 -11.2662 -0.3924 O.2 1 noname -0.2733 20 N4 17.5620 -11.3573 -0.9875 N.3 1 noname -0.0566 21 N5 11.1268 -6.3131 0.4915 N.2 1 noname -0.2262 22 C14 10.9767 -7.6491 0.6566 C.2 1 noname 0.0981 23 C15 18.7940 -10.7642 -1.3754 C.3 1 noname 0.0167 24 N6 9.7847 -8.1321 1.0606 N.3 1 noname -0.0681 25 C16 19.8669 -11.8472 -1.5584 C.3 1 noname 0.0107 26 C17 9.5336 -9.5151 1.2687 C.3 1 noname 0.0041 27 N7 21.1049 -11.2951 -2.1493 N.3 1 noname -0.3080 28 C18 9.4855 -10.2930 -0.0592 C.3 1 noname -0.0273 29 C19 21.7809 -10.3671 -1.2213 C.3 1 noname -0.0136 30 C20 22.0229 -12.3991 -2.4823 C.3 1 noname -0.0136 31 C21 9.3515 -11.8050 0.1858 C.3 1 noname -0.0005 32 N8 10.4145 -12.3310 1.0698 N.3 1 noname -0.3006 33 C22 11.7435 -12.2739 0.4239 C.3 1 noname 0.0111 34 C23 10.1034 -13.7280 1.4319 C.3 1 noname 0.0111 35 C24 12.8155 -12.8329 1.3709 C.3 1 noname 0.0108 36 C25 11.1754 -14.2789 2.3830 C.3 1 noname 0.0108 37 N9 12.4974 -14.2269 1.7330 N.3 1 noname -0.3037 38 C26 13.5264 -14.7549 2.6451 C.3 1 noname -0.0132 39 H1 20.1272 -5.9553 -0.1866 H 1 noname 0.0638 40 H2 20.4092 -5.2592 -2.4706 H 1 noname 0.0623 41 H3 18.5691 -5.3572 -4.0146 H 1 noname 0.0638 42 H4 14.8010 -5.1192 -0.7275 H 1 noname 0.0638 43 H5 17.3350 -8.9152 -1.1565 H 1 noname 0.1400 44 H6 12.3718 -4.7551 -0.0234 H 1 noname 0.0848 45 H7 17.5149 -12.3212 -0.8884 H 1 noname 0.1324 46 H8 18.6649 -10.2281 -2.3174 H 1 noname 0.0446 47 H9 19.1139 -10.0641 -0.6024 H 1 noname 0.0446 48 H10 9.0746 -7.4990 1.2447 H 1 noname 0.1312 49 H11 20.0829 -12.3101 -0.5933 H 1 noname 0.0443 50 H12 19.4659 -12.6082 -2.2294 H 1 noname 0.0443 51 H13 8.5676 -9.6200 1.7637 H 1 noname 0.0433 52 H14 10.3036 -9.9310 1.9218 H 1 noname 0.0433 53 H15 10.3845 -10.1020 -0.6442 H 1 noname 0.0293 54 H16 8.6255 -9.9530 -0.6362 H 1 noname 0.0293 55 H17 22.7309 -10.0440 -1.6503 H 1 noname 0.0394 56 H18 21.1648 -9.4830 -1.0592 H 1 noname 0.0394 57 H19 21.9698 -10.8550 -0.2642 H 1 noname 0.0394 58 H20 22.9249 -12.0011 -2.9483 H 1 noname 0.0394 59 H21 22.2989 -12.9501 -1.5812 H 1 noname 0.0394 60 H22 21.5418 -13.0811 -3.1843 H 1 noname 0.0394 61 H23 9.3734 -12.3240 -0.7731 H 1 noname 0.0431 62 H24 8.3804 -11.9800 0.6518 H 1 noname 0.0431 63 H25 11.7405 -12.8539 -0.5000 H 1 noname 0.0443 64 H26 12.0074 -11.2419 0.1949 H 1 noname 0.0443 65 H27 10.0644 -14.3509 0.5359 H 1 noname 0.0443 66 H28 9.1374 -13.7709 1.9359 H 1 noname 0.0443 67 H29 13.7804 -12.7989 0.8640 H 1 noname 0.0443 68 H30 12.8614 -12.2089 2.2650 H 1 noname 0.0443 69 H31 10.9283 -15.3129 2.6280 H 1 noname 0.0443 70 H32 11.1793 -13.6868 3.3000 H 1 noname 0.0443 71 H33 13.2954 -15.7898 2.9001 H 1 noname 0.0394 72 H34 14.5004 -14.7248 2.1551 H 1 noname 0.0394 73 H35 13.5673 -14.1608 3.5592 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 39 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 40 1 14 9 41 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 42 1 19 12 15 1 20 13 16 1 21 13 43 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 44 1 29 18 22 1 30 20 23 1 31 20 45 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 46 1 36 23 47 1 37 24 26 1 38 24 48 1 39 25 27 1 40 25 49 1 41 25 50 1 42 26 28 1 43 26 51 1 44 26 52 1 45 27 29 1 46 27 30 1 47 28 31 1 48 28 53 1 49 28 54 1 50 29 55 1 51 29 56 1 52 29 57 1 53 30 58 1 54 30 59 1 55 30 60 1 56 31 32 1 57 31 61 1 58 31 62 1 59 32 33 1 60 32 34 1 61 33 35 1 62 33 63 1 63 33 64 1 64 34 36 1 65 34 65 1 66 34 66 1 67 35 37 1 68 35 67 1 69 35 68 1 70 36 37 1 71 36 69 1 72 36 70 1 73 37 38 1 74 38 71 1 75 38 72 1 76 38 73 1 @SUBSTRUCTURE 1 noname 1