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2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 11 12 13 16 45 1 1 12 1 14 11 46 2 1 15 6 20 21 51 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 -1.8826 -1.4899 2.7365 6.4587 -6.7537 -0.4742 0.2442 -4.4221 -4.237 -6.4784 -0.2411 -1.4444 -0.5837 -1.0824 0.8509 0.2421 -1.5474 -2.9855 -2.8539 1.3149 0.8339 0.8099 0.2034 -4.2455 -3.9849 2.3135 -5.3707 -5.2404 3.0505 2.9696 -5.6231 4.4435 4.3625 5.0995 -5.4875 -6.5885 7.0967 -4.1269 6.6174 8.2191 -5.2278 7.2603 8.862 8.3826 0.6004 -2.2468 -1.5902 0.0878 -1.1056 -1.8144 1.5586 0.5279 1.1191 -0.5399 1.0127 0.9211 0.2823 1.8578 0.3968 0.3735 0.5736 -0.0455 -0.5073 1.1889 -3.9021 -6.3799 -6.1192 -3.5807 2.9952 2.5586 2.4082 4.9924 4.8681 -7.6011 -3.122 5.7585 8.5966 -5.1384 6.89 9.7359 8.8839 -0.9051 -4.5196 -3.4577 2.5064 0.5284 -3.3896 1.2134 0.2767 2.9549 4.6377 -1.1031 -0.305 -2.5974 1.1402 -3.9147 -0.5148 -3.7266 -1.6932 -3.0838 -3.4222 -5.4368 2.5561 0.8467 -1.109 -3.8951 2.5435 -1.9201 -3.3097 1.7739 3.3007 0.993 1.7617 3.2885 2.519 2.4706 3.2972 1.2807 4.2954 0.1885 1.1384 5.1221 -1.0459 -0.0959 -1.1881 -1.0764 -0.2854 -2.7037 -3.0559 1.6965 1.6224 -3.5578 0.5358 -1.0595 -0.5858 -2.3831 -4.0274 -5.9062 -5.8244 -5.787 3.2603 2.9672 -0.2064 1.4571 0.9647 -4.9783 -1.5619 -3.939 0.8228 -3.1244 1.1869 3.9037 1.1721 3.8797 2.9269 4.6846 0.2765 1.9858 6.1992 -1.8952 -0.2068 -2.1489 0.3603 1.3695 1.3324 0.1891 -0.1065 -0.4038 0.0604 0.0558 0.2194 0.1207 -1.4372 -0.8724 -1.6408 -0.5294 -0.094 -2.7682 0.4297 0.1673 0.1932 1.275 -0.1531 -0.0968 1.4788 0.0198 0.0643 -0.0206 -0.1261 -0.1051 -0.9207 0.9499 -0.007 -0.8505 1.0202 0.1199 0.0846 0.0363 0.097 0.3039 0.8203 -0.7188 0.2555 0.7277 -0.8116 -0.0882 -0.7353 -1.6242 -2.0609 -2.3776 -1.4755 0.1235 -0.853 -2.6818 -3.1348 -3.5323 1.4397 2.0976 0.6657 -0.1023 -1.0949 0.6244 -1.0883 1.625 2.0482 1.9438 0.0909 -0.264 -0.2146 0.189 2.2085 -1.6897 1.6584 -1.58 1.7788 -0.0714 0.4119 1.4803 -1.2846 0.3234 1.2944 -1.4468 -0.1596 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0411E3CA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 164.5549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.056 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 18411983550843261782 10580692 12 18411138052250771256 10864689 126 18340218397408798366 12133447 93 18411992343379516132 13165054 411 18201165338827527241 14394314 77 18334858295080778158 14400156 162 18336834194600998995 14725015 67 18126002904900496257 15001296 14 17899121992007890594 15230672 131 18409163295270602842 15439362 3 18193838129301094385 15890870 6 18338796711874140373 15927050 60 18411979127063655735 16067689 134 18266744580253339064 19311894 1 17834112322695438539 21133665 82 18413111663386015574 21814621 53 18059567040479736232 21987440 362 18337678516356788605 22889206 1 18044092358868637747 3504750 166 18056760047428574263 4073 2 17834954549251148328 4144715 1 18263933301257872186 4353968 344 18201995573539128215 6371380 46 18342173367373679280 9896288 288 18337676420418230123 99344 41 18410573947129774232 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 851.25 21.15 7.87 1.24 32.35 1.83 0.45 -15 -0.31 -10.47 -1.73 0.75 0.49 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1837.884 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 462.6 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 44 65 67 4 75 54 58 45 72 52 68 64 20 43 12 73 34 61 51 42 74 37 49 63 69 18 76 66 38 59 60 10 33 56 50 48 13 21 25 47 30 70 55 53 24 7 23 35 27 62 3 22 15 29 9 46 41 26 71 77 11 39 14 57 36 17 31 32 2 5 6 40 16 19 28 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 58 1 -0.36 10 -0.62 12 0.28 13 0.3 14 0.27 15 0.3 17 0.54 18 0.08 19 0.09 2 -0.57 20 0.28 22 0.41 23 0.27 24 0.12 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 0.54 32 -0.15 33 -0.15 34 0.08 35 0.4 36 0.16 37 0.08 38 0.16 39 -0.15 4 -0.17 40 -0.15 41 0.16 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.66 65 0.15 66 0.15 67 0.15 68 0.37 69 0.4 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 9 -0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 acceptor 6 18 19 24 25 27 28 rings 6 26 29 30 32 33 34 rings 6 37 39 40 42 43 44 rings 6 9 10 35 36 38 41 rings 44 3 2 1 0 0 0 0 1 2