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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 -3.2569 -2.3993 3.4944 8.3541 -1.1495 1.8186 -4.3072 -6.7868 -0.2958 -0.0007 -1.3803 -2.1836 1.025 1.2721 -2.212 -2.9502 -1.641 1.8552 2.9917 3.6479 3.0729 -5.2704 4.8801 -5.8123 -7.0406 -8.0953 -9.0144 -8.3195 6.0328 4.8948 7.2001 6.0621 7.2147 8.2991 -0.6822 0.1722 -0.9379 -2.8264 0.9275 1.5604 -1.5983 -2.6574 -2.4632 -1.9957 -0.8501 1.4427 3.4957 -4.6637 -3.7733 -6.0663 -4.7935 -4.9652 -6.2243 -8.4194 -8.1185 -6.2201 -7.2098 -8.9485 -8.092 -9.1288 -10.0113 6.0438 4.0038 8.0954 6.0036 7.5901 8.0964 9.2907 0.6289 -0.4643 0.6898 -2.6626 2.0891 1.6256 0.8632 -1.8903 2.5785 2.6974 1.5027 1.803 2.2025 1.9057 1.5821 0.608 2.9177 1.4636 0.9113 0.4097 0.6952 -0.1335 -0.3958 -0.8996 -2.9065 -1.3006 -2.5125 -3.5691 0.0509 -1.6048 -0.711 -2.3667 -1.9197 -3.888 3.5239 3.7498 0.4976 2.6781 1.4936 3.0883 1.3593 2.5744 2.4207 3.8944 3.0837 1.6606 0.348 1.7855 0.6987 0.4049 -0.8158 -1.4063 -0.2145 -0.6204 -0.759 -3.6264 -2.4554 -3.8944 -4.4494 -2.8815 -2.2732 0.9933 -1.9706 -0.3571 -3.2955 -4.5918 -3.7155 -4.3478 -2.3807 0.7756 -1.9879 0.1777 1.0792 -0.6961 0.6432 0.2865 -1.1164 0.3914 -1.1882 0.0745 -1.7746 0.5387 -2.4617 0.5409 2.1744 1.6579 -0.8877 0.3777 1.5617 1.052 0.3265 -0.1458 -0.7344 0.5685 0.6088 -0.2445 0.9727 -0.3693 0.9229 -0.4192 0.227 -0.5512 -1.5186 0.6505 -1.1273 -0.0891 -2.6027 -2.1349 -3.3402 -2.5887 2.7003 1.8263 2.9139 2.6402 2.5003 0.4118 -3.2015 1.5767 1.7653 -0.6279 -0.8985 -0.2296 1.5191 -0.8153 -1.7208 -1.0793 0.3682 1.6349 0.225 1.5152 -0.8741 1.4269 -0.9761 -0.1021 -1.6136 -0.4856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396670D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.8162 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.443 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190206 1 13190329155035509511 10280341 67 11098146621022860262 10533779 1 9583517577403431515 10740516 88 18335430092620396187 11135609 201 10880001242181386659 11607047 74 18118407469875921196 117089 54 18408610240358192915 12013929 112 17821994425712089079 12013929 27 18262803935597232638 12047536 79 14547918100426919611 12633257 1 16128366078231906328 12895836 83 10809345551054353129 13782708 43 18410289207387373744 14068700 675 18409733958416166721 14359421 15 17822004294518664395 14428016 167 18411134727677175803 14931854 50 15285351808406320921 15152005 304 18341625827325819783 15152005 77 18272366460748074799 15198563 99 16443331075924147815 15347591 1 18412826902248666257 15475509 35 18201155541759107369 15510800 12 18187933914825816275 16992779 147 16700591594066668688 16993427 108 18273493490209255211 16994733 274 8935005850307108007 19246450 95 17131836435453668941 19438510 23 10592047964070694853 19841028 212 18408322219787623739 2026 5 18334857204096769051 20691028 202 10303515222416867610 21136928 87 11226389366672867261 21298829 104 9511461125984514427 21304304 249 18410013269093272463 21307412 95 17458350779834760419 21756936 100 11167638972870791140 23569943 247 18340492266309976035 255183 451 18113900485128253172 393628 194 9799393530121878587 406291 66 18409730651149008434 4112364 45 14261065532113487203 4340502 62 13973700446550094157 474113 269 18271518785096651487 4760202 70 18262250993027620892 50009960 94 17559665339058910927 5104073 3 15337963462119298904 5372103 7 10881399828976621299 54039377 194 18335422357357383054 5718773 13 18411418427625624699 57527293 21 16772941653238296145 5776283 40 10809347754220076295 5937810 71 11891328721864200663 6691757 9 14907887281001320501 9689198 14 9223235165348735385 9896288 288 17702110153400799217 9980921 221 16081630212023947895 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.3 25.82 4.2 1.77 13.58 2.56 -0.61 42.47 3.28 0.61 -0.31 0.38 -1.39 0.54 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1415.158 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 365.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 52 16 56 69 17 76 75 65 20 34 40 37 80 6 79 73 63 61 35 25 64 53 44 39 9 12 19 82 68 31 47 11 72 43 74 58 38 77 62 57 28 18 41 71 14 49 26 42 60 27 45 54 2 13 59 48 50 36 70 29 33 46 24 4 78 23 30 55 81 51 32 7 66 10 21 8 15 67 3 5 22 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 38 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.57 17 0.27 18 -0.15 19 0.62 2 -0.57 20 -0.01 21 -0.15 22 0.3 23 0.03 24 0.27 25 0.27 26 0.27 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.28 4 -0.36 46 0.15 47 0.15 48 0.37 49 0.4 5 -0.81 6 -0.47 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.73 8 -0.81 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 1 8 cation 5 5 9 10 11 12 rings 5 6 9 10 13 14 rings 5 8 25 26 27 28 rings 6 23 29 30 31 32 33 rings 6 6 14 18 19 20 21 rings 34 4 4 0 0 0 0 0 1 2