@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3480 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 17.5695 -6.7327 1.7027 Cl 1 noname -0.0774 2 C1 17.6775 -6.3056 0.0606 C.2 1 noname 0.0115 3 C2 16.5894 -6.4206 -0.8502 C.2 1 noname 0.0254 4 C3 18.9215 -5.8216 -0.3862 C.2 1 noname -0.0217 5 C4 16.7823 -6.0375 -2.2063 C.2 1 noname 0.0115 6 C5 15.3432 -6.9515 -0.4202 C.2 1 noname 0.0289 7 C6 19.0995 -5.4465 -1.7243 C.2 1 noname -0.0405 8 Cl2 15.5682 -6.1525 -3.3913 Cl 1 noname -0.0774 9 C7 18.0353 -5.5524 -2.6292 C.2 1 noname -0.0217 10 C8 15.1292 -8.3475 -0.3171 C.2 1 noname 0.0663 11 C9 14.2841 -6.0764 -0.0971 C.2 1 noname 0.0052 12 N1 13.9121 -8.8015 0.0818 N.2 1 noname -0.1811 13 N2 16.1422 -9.2005 -0.6221 N.3 1 noname -0.0943 14 C10 13.0400 -6.5904 0.3079 C.2 1 noname 0.0053 15 C11 12.8750 -7.9894 0.3909 C.2 1 noname 0.0613 16 C12 16.1221 -10.5576 -0.5881 C.2 1 noname 0.1261 17 C13 11.9289 -5.7933 0.6199 C.2 1 noname 0.0304 18 N3 11.6788 -8.5144 0.7409 N.2 1 noname -0.1929 19 O1 15.0951 -11.2045 -0.2880 O.2 1 noname -0.2531 20 N4 17.2211 -11.2876 -0.9030 N.3 1 noname -0.1256 21 N5 10.7537 -6.3793 0.9580 N.2 1 noname -0.2262 22 C14 10.6137 -7.7243 1.0190 C.2 1 noname 0.0981 23 C15 18.4331 -10.7895 -1.2570 C.2 1 noname -0.0171 24 N6 9.4006 -8.2353 1.3020 N.3 1 noname -0.0681 25 C16 19.0991 -9.8064 -0.4929 C.2 1 noname -0.0239 26 C17 19.0601 -11.3015 -2.4080 C.2 1 noname -0.0239 27 C18 9.1075 -9.6263 1.3561 C.3 1 noname 0.0041 28 C19 20.3521 -9.3153 -0.8979 C.2 1 noname -0.0192 29 C20 20.3161 -10.8154 -2.8130 C.2 1 noname -0.0192 30 C21 8.1964 -10.0393 0.1861 C.3 1 noname -0.0273 31 C22 20.9621 -9.8153 -2.0619 C.2 1 noname -0.0119 32 C23 8.9784 -10.2342 -1.1268 C.3 1 noname -0.0005 33 Cl3 22.4691 -9.2232 -2.5518 Cl 1 noname -0.0853 34 N7 9.6844 -9.0141 -1.5708 N.3 1 noname -0.3006 35 C24 8.7443 -7.9990 -2.0878 C.3 1 noname 0.0111 36 C25 10.6714 -9.3561 -2.6138 C.3 1 noname 0.0111 37 C26 9.5123 -6.7469 -2.5347 C.3 1 noname 0.0108 38 C27 11.4324 -8.1020 -3.0678 C.3 1 noname 0.0108 39 N8 10.4903 -7.0909 -3.5837 N.3 1 noname -0.3037 40 C28 11.2323 -5.8828 -3.9847 C.3 1 noname -0.0132 41 H1 19.7095 -5.7395 0.2587 H 1 noname 0.0638 42 H2 20.0065 -5.0984 -2.0393 H 1 noname 0.0623 43 H3 18.1872 -5.2774 -3.6023 H 1 noname 0.0638 44 H4 14.4151 -5.0653 -0.1670 H 1 noname 0.0638 45 H5 16.9782 -8.7925 -0.8920 H 1 noname 0.1400 46 H6 11.9898 -4.7752 0.5800 H 1 noname 0.0848 47 H7 17.1131 -12.2516 -0.9190 H 1 noname 0.1385 48 H8 8.6745 -7.6102 1.4471 H 1 noname 0.1312 49 H9 18.6710 -9.4423 0.3591 H 1 noname 0.0639 50 H10 18.5990 -12.0245 -2.9619 H 1 noname 0.0639 51 H11 8.5844 -9.8202 2.2922 H 1 noname 0.0433 52 H12 10.0115 -10.2383 1.3392 H 1 noname 0.0433 53 H13 20.8111 -8.5933 -0.3388 H 1 noname 0.0638 54 H14 20.7501 -11.1924 -3.6569 H 1 noname 0.0638 55 H15 7.4053 -9.3022 0.0502 H 1 noname 0.0293 56 H16 7.7314 -10.9933 0.4402 H 1 noname 0.0293 57 H17 8.2893 -10.5662 -1.9048 H 1 noname 0.0431 58 H18 9.7084 -11.0282 -0.9568 H 1 noname 0.0431 59 H19 8.1842 -8.4000 -2.9337 H 1 noname 0.0443 60 H20 8.0462 -7.7069 -1.3047 H 1 noname 0.0443 61 H21 11.3934 -10.0681 -2.2107 H 1 noname 0.0443 62 H22 10.1693 -9.8051 -3.4728 H 1 noname 0.0443 63 H23 8.7982 -6.0208 -2.9267 H 1 noname 0.0443 64 H24 10.0203 -6.3138 -1.6726 H 1 noname 0.0443 65 H25 12.1334 -8.3839 -3.8548 H 1 noname 0.0443 66 H26 11.9923 -7.6979 -2.2247 H 1 noname 0.0443 67 H27 11.9563 -6.1348 -4.7597 H 1 noname 0.0394 68 H28 10.5382 -5.1417 -4.3836 H 1 noname 0.0394 69 H29 11.7593 -5.4557 -3.1296 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 34 35 1 57 34 36 1 58 35 37 1 59 35 59 1 60 35 60 1 61 36 38 1 62 36 61 1 63 36 62 1 64 37 39 1 65 37 63 1 66 37 64 1 67 38 39 1 68 38 65 1 69 38 66 1 70 39 40 1 71 40 67 1 72 40 68 1 73 40 69 1 @SUBSTRUCTURE 1 noname 1