@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3483 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.5576 -14.4642 2.1606 Cl 1 noname -0.0716 2 C1 14.1436 -13.9421 1.8496 C.2 1 noname 0.0257 3 C2 15.2925 -14.7201 2.1387 C.2 1 noname 0.0182 4 C3 14.3015 -12.6631 1.2787 C.2 1 noname 0.0069 5 Cl2 15.2215 -16.2690 2.8307 Cl 1 noname -0.0739 6 C4 16.5694 -14.1981 1.8527 C.2 1 noname -0.0117 7 C5 15.5754 -12.1411 0.9877 C.2 1 noname -0.0098 8 C6 16.7113 -12.9200 1.2888 C.2 1 noname -0.0233 9 N1 15.5974 -10.8780 0.4818 N.3 1 noname -0.1242 10 C7 16.6074 -10.2110 -0.1450 C.2 1 noname 0.1262 11 O1 17.7163 -10.7429 -0.3690 O.2 1 noname -0.2531 12 N2 16.4943 -8.9189 -0.5449 N.3 1 noname -0.0943 13 C8 15.3973 -8.1169 -0.4519 C.2 1 noname 0.0663 14 N3 14.2073 -8.6138 -0.0288 N.2 1 noname -0.1811 15 C9 15.4742 -6.7438 -0.7928 C.2 1 noname 0.0289 16 C10 13.0842 -7.8768 0.1111 C.2 1 noname 0.0613 17 C11 16.6772 -6.1588 -1.2668 C.2 1 noname 0.0254 18 C12 14.3232 -5.9378 -0.6368 C.2 1 noname 0.0052 19 N4 11.9452 -8.4657 0.5332 N.2 1 noname -0.1929 20 C13 13.1201 -6.4988 -0.1737 C.2 1 noname 0.0053 21 C14 17.0441 -6.2778 -2.6357 C.2 1 noname 0.0115 22 C15 17.5361 -5.4528 -0.3797 C.2 1 noname 0.0115 23 C16 10.8112 -7.7507 0.7192 C.2 1 noname 0.0981 24 C17 11.9321 -5.7778 0.0322 C.2 1 noname 0.0304 25 Cl3 16.0991 -7.0957 -3.7887 Cl 1 noname -0.0774 26 C18 18.2410 -5.6968 -3.0967 C.2 1 noname -0.0217 27 Cl4 17.2140 -5.2597 1.2782 Cl 1 noname -0.0774 28 C19 18.7290 -4.8807 -0.8627 C.2 1 noname -0.0217 29 N5 10.8211 -6.4176 0.4772 N.2 1 noname -0.2262 30 N6 9.6851 -8.3516 1.1482 N.3 1 noname -0.0681 31 C20 19.0790 -5.0007 -2.2147 C.2 1 noname -0.0405 32 C21 9.5891 -9.7626 1.2883 C.3 1 noname 0.0041 33 C22 8.2971 -10.1545 2.0193 C.3 1 noname -0.0273 34 C23 8.3760 -9.8305 3.5234 C.3 1 noname -0.0005 35 N7 9.5909 -10.3844 4.1604 N.3 1 noname -0.3006 36 C24 9.5769 -11.8614 4.1845 C.3 1 noname 0.0111 37 C25 9.7139 -9.8704 5.5384 C.3 1 noname 0.0111 38 C26 10.8628 -12.3903 4.8355 C.3 1 noname 0.0108 39 C27 11.0018 -10.4003 6.1855 C.3 1 noname 0.0108 40 N8 10.9828 -11.8743 6.2116 N.3 1 noname -0.3037 41 C28 12.2187 -12.3842 6.8286 C.3 1 noname -0.0132 42 H1 13.4765 -12.0951 1.0738 H 1 noname 0.0655 43 H2 17.4093 -14.7410 2.0598 H 1 noname 0.0639 44 H3 17.6493 -12.5630 1.1159 H 1 noname 0.0639 45 H4 14.7714 -10.3870 0.5828 H 1 noname 0.1385 46 H5 17.2933 -8.5209 -0.9209 H 1 noname 0.1400 47 H6 14.3632 -4.9408 -0.8587 H 1 noname 0.0638 48 H7 11.8971 -4.7727 -0.1476 H 1 noname 0.0848 49 H8 18.5130 -5.7737 -4.0776 H 1 noname 0.0638 50 H9 19.3550 -4.3737 -0.2347 H 1 noname 0.0638 51 H10 8.9081 -7.8036 1.3363 H 1 noname 0.1312 52 H11 19.9439 -4.5827 -2.5566 H 1 noname 0.0623 53 H12 10.4460 -10.1505 1.8413 H 1 noname 0.0433 54 H13 9.5851 -10.2145 0.2953 H 1 noname 0.0433 55 H14 8.1260 -11.2224 1.8884 H 1 noname 0.0293 56 H15 7.4540 -9.6195 1.5804 H 1 noname 0.0293 57 H16 7.4850 -10.2204 4.0185 H 1 noname 0.0431 58 H17 8.3829 -8.7444 3.6305 H 1 noname 0.0431 59 H18 9.5318 -12.2543 3.1696 H 1 noname 0.0443 60 H19 8.7128 -12.2223 4.7455 H 1 noname 0.0443 61 H20 8.8558 -10.1823 6.1365 H 1 noname 0.0443 62 H21 9.7579 -8.7803 5.5215 H 1 noname 0.0443 63 H22 10.8237 -13.4803 4.8545 H 1 noname 0.0443 64 H23 11.7207 -12.0762 4.2376 H 1 noname 0.0443 65 H24 11.0668 -10.0173 7.2055 H 1 noname 0.0443 66 H25 11.8618 -10.0433 5.6166 H 1 noname 0.0443 67 H26 12.3006 -12.0102 7.8507 H 1 noname 0.0394 68 H27 12.1936 -13.4741 6.8577 H 1 noname 0.0394 69 H28 13.0916 -12.0612 6.2587 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 6 8 2 9 6 43 1 10 7 9 1 11 7 8 1 12 8 44 1 13 9 10 1 14 9 45 1 15 10 11 2 16 10 12 1 17 12 13 1 18 12 46 1 19 13 14 2 20 13 15 1 21 14 16 1 22 15 17 1 23 15 18 2 24 16 19 2 25 16 20 1 26 17 21 2 27 17 22 1 28 18 20 1 29 18 47 1 30 19 23 1 31 20 24 2 32 21 25 1 33 21 26 1 34 22 27 1 35 22 28 2 36 23 29 2 37 23 30 1 38 24 29 1 39 24 48 1 40 26 31 2 41 26 49 1 42 28 31 1 43 28 50 1 44 30 32 1 45 30 51 1 46 31 52 1 47 32 33 1 48 32 53 1 49 32 54 1 50 33 34 1 51 33 55 1 52 33 56 1 53 34 35 1 54 34 57 1 55 34 58 1 56 35 36 1 57 35 37 1 58 36 38 1 59 36 59 1 60 36 60 1 61 37 39 1 62 37 61 1 63 37 62 1 64 38 40 1 65 38 63 1 66 38 64 1 67 39 40 1 68 39 65 1 69 39 66 1 70 40 41 1 71 41 67 1 72 41 68 1 73 41 69 1 @SUBSTRUCTURE 1 noname 1