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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 3.1615 5.2875 3.8627 5.3179 5.464 6.8888 2.2466 -8.9416 -6.3106 -0.3418 -5.4157 -3.8734 -0.1628 -6.5782 -7.5939 -7.296 -5.7755 -7.0693 -4.1104 -3.1205 -1.8025 1.7903 -1.5188 -2.5803 0.337 2.8511 -0.749 1.8358 2.0952 0.6135 3.6966 2.9702 -0.1206 -0.3655 4.661 3.9344 4.78 0.8912 -0.5047 0.6461 4.0608 5.5648 1.2744 -6.3347 -7.4002 -7.7611 -7.6749 -5.4647 -5.3431 -6.9642 -8.1135 -9.4989 -3.3228 -6.6356 -2.4289 2.7315 1.9368 3.1311 1.4428 1.857 0.9708 1.3575 -0.0585 1.0888 3.6323 2.3003 -0.8537 5.5312 1.3896 -1.5554 -0.3336 0.0885 0.9427 1.5227 1.6715 2.7998 -1.9318 0.2356 -0.8945 4.0923 0.194 -2.5136 -2.2684 0.3385 -1.4323 -1.4835 -0.4696 0.5984 1.771 1.7476 -1.319 -0.1135 0.8279 0.3876 -2.7025 -0.9616 -1.8229 -2.1332 -1.6212 1.3542 -3.9218 -3.2693 -1.3058 -1.712 -0.5478 2.0127 1.6206 -0.7292 0.4352 0.3445 2.9378 1.753 2.546 1.5837 -0.8257 3.2045 -1.1113 0.8803 1.6197 2.7205 2.1376 2.361 -0.8007 -1.6179 0.9572 1.8842 -3.0361 -2.8892 -4.5254 -2.5383 -3.6229 -4.1216 -3.7273 -4.5737 -0.5209 -1.0369 -2.2167 -2.5392 -0.4603 1.1313 1.1112 3.4622 2.0077 0.7054 2.3574 2.7561 3.2274 2.7968 1.6133 -2.6719 -2.7654 -1.5838 -1.4335 0.6236 -0.9167 1.8837 -0.1015 0.0317 -0.291 0.2973 0.7465 -0.1751 -0.2846 -0.8768 -0.1487 -0.3805 -0.4306 0.8456 -0.2499 -0.0238 0.8557 0.6 -0.672 -0.1064 2.262 -1.5254 -0.5059 1.4828 0.3851 -1.9864 -0.729 1.2594 0.1536 0.1275 1.8065 -2.2439 2.2027 -1.9116 -1.1869 1.1537 1.789 -1.1573 0.2157 -1.2599 0.515 -1.8358 -0.7505 0.8527 -0.5219 -1.6696 0.1144 0.0922 3.0629 2.338 2.4912 -1.1743 0.0706 -1.3861 -2.3461 -1.8546 -1.2029 2.3334 -2.8259 -0.0208 0.9381 1.9783 2.0719 2.5021 -3.2672 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396865900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 161.1272 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18410575085586485354 10581848 31 18187927227562145525 11513181 2 17982736569713262774 11828532 37 18340215171408388830 12107698 1 17131836422194454688 12128747 34 18201146686117357041 12156800 1 12330450902665738256 1361 2 18187085074284123016 14020679 6 17530685433522733627 14040222 383 17604158112301024899 14068700 675 18413112736104914004 14114211 68 18041294170806666546 14849402 71 18114192930252926885 14955137 171 18060139842992493165 15001296 14 18042405905494564269 15264996 19 17841451245131385528 15324884 4 18124893497610704562 15328829 1 18129081477444928391 15439362 3 17972050385658680260 15840311 113 17988923379882482785 15927050 60 17975986671476193710 15968369 153 17979633769258931475 16090146 7 17846236453216821955 16728300 4 13253128740850028260 17492 54 17603878818571152556 19309040 13 17058351829589107784 19315092 285 15865458446915196594 20587220 17 16988551433874895704 21033648 29 18271234040953431562 23559900 14 18341619221559376597 24771293 8 18337941402493761657 24771750 20 17751664245101140909 3411729 13 18343011216544831585 394071 54 18411414012557383321 4093350 32 17418373601329996309 513532 50 18272370867209783950 5265222 85 17110462225441909188 86090 222 18410851075346562762 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 801.45 17.39 4.02 2.32 30.76 0.31 -0.42 -1.05 1.59 -2.59 -0.05 -4.76 0.67 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1742.23 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 441.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 40 18 64 69 66 63 46 58 39 16 13 43 61 15 68 26 56 55 60 6 34 36 35 32 65 54 67 7 27 24 62 11 47 17 19 53 20 28 22 59 44 33 21 31 30 12 49 42 51 50 52 41 37 5 9 38 48 25 4 57 45 23 14 10 29 3 8 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 48 1 -0.34 10 -0.57 11 -0.84 12 -0.62 13 -0.48 14 0.37 15 0.28 17 0.37 18 0.28 19 0.41 2 -0.34 20 -0.15 22 0.2 23 0.12 24 0.16 25 0.57 26 -0.14 3 -0.34 30 0.3 31 -0.15 32 -0.15 33 -0.14 34 -0.15 35 -0.14 36 -0.14 37 -0.15 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 1.16 42 1.16 43 0.19 5 -0.34 52 0.4 53 0.15 54 0.4 55 0.15 6 -0.34 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.19 73 0.15 8 -0.68 9 -0.68 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 11 1 10 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 11 12 19 cation 3 22 28 29 hydrophobe 5 11 14 15 16 17 rings 6 12 19 20 21 23 24 rings 6 26 31 32 35 36 37 rings 6 27 33 34 38 40 43 rings 43 2 2 0 0 0 0 0 1 1