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38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 5.6865 1.4236 2.9299 0.8986 -0.5543 3.7505 -1.4963 0.4691 1.7816 3.2575 -1.0113 3.4703 5.2669 -1.294 3.0861 -2.8194 4.9863 5.7793 -1.5016 -2.6989 -4.0603 -4.9773 -4.3181 -6.152 -5.4929 -6.4098 1.3963 0.9298 -0.5295 3.5842 0.551 0.767 1.4535 1.6703 3.8395 3.4141 -1.1321 -1.6069 3.2232 2.9789 5.7779 5.5226 -0.9966 -1.1778 2.6693 4.1323 2.586 5.2293 5.2838 6.8392 -0.5137 -2.1602 -1.8451 -3.4908 6.0635 -4.8009 -3.6429 -6.8647 -5.6956 -7.3244 0.9093 0.2819 0.4792 -1.1409 -1.2513 -0.6604 -0.2166 1.4066 -2.2386 -2.0574 1.1663 1.8362 -0.5187 -2.5781 0.4623 -0.7617 2.0032 0.8398 -0.3035 -2.0865 0.0088 -0.3806 1.1279 0.3485 1.8571 1.4673 0.3366 -1.2737 -1.0335 -0.5748 1.5401 2.3608 -3.224 -2.2407 -2.8211 -2.2372 1.2633 1.969 1.9353 2.673 -1.3107 -0.6625 -3.2761 -3.058 -0.4379 0.5118 1.3217 2.1086 2.9417 0.9401 -0.1377 0.4481 -1.2797 -2.7456 1.7613 -1.2379 1.4613 0.0474 2.7269 2.0352 2.001 0.0354 -0.3752 -0.3451 0.1263 0.3109 -0.5496 -0.445 0.2646 -0.0854 -0.0826 0.1575 0.0952 0.0028 -1.9176 -0.0211 -0.0114 0.5781 -2.098 0.2118 0.1735 1.15 -0.6185 1.3341 -0.4342 0.5422 1.1358 -1.4306 1.211 1.396 -1.5279 0.0041 -0.0867 1.3566 0.445 -1.155 1.0045 -0.5296 1.2227 -0.3528 0.6573 -0.9602 0.7909 -0.9732 -2.3753 -2.2315 -2.3762 -1.0747 0.4725 0.3192 -2.5355 -2.5424 -2.4585 0.5395 2.2795 1.7941 -1.3966 2.0965 -1.0523 0.6858 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017E82F600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.3642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.618 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18114465638367930033 10366900 7 12463573997519345670 10411042 1 17618222802228441038 10493431 412 18408605881255985547 10906281 52 18130802169158813964 11089746 13 17489582376702326312 11578080 2 17345456270803546466 11961588 58 14333120910359440812 12166972 35 11602542018028737454 12236239 1 17846777395203255167 12403259 415 18188209793470319133 12403814 3 17385717028270271583 12422481 6 17894906317516959276 12596602 18 17988928877113522355 12616971 3 17240483649537435486 12633257 1 16732982072021445178 12788726 201 17561090154865565481 13140716 1 18192715767687206616 13533116 47 18130791092886589486 13782708 43 12613025098292454560 13785724 45 17762900961579489698 14251764 18 18342739641773549901 14341114 176 18335143063775249700 14790565 3 17975703006525766876 15081414 286 18412551985227268356 15142383 8 17168136810985162653 15188451 53 16081663287456135819 15196674 1 18409730689850809878 15238133 3 18335991925549263940 15348495 7 18041002889997236689 15475509 35 16371561480607380282 15788980 27 16226039020109694942 15840311 113 18197788704823656661 1601671 61 18410575097674815260 17349148 13 12179846074053924789 1813 80 16225772912921621775 19784866 9 18408602569793742738 20511986 3 18131056139164818155 20715895 44 18411135805560427504 21033648 29 17822290125092586301 21033650 10 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18408604747083653247 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.2 14.68 2.33 1.25 5.32 0.72 -0.23 -7.47 5.33 -0.31 0.07 -0.18 -0.19 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1148.42 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 287.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.68 14 0.14 16 -0.17 18 0.28 20 -0.29 21 0.03 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 7 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 1 donor 5 5 7 14 16 20 rings 6 2 3 4 6 9 10 rings 6 2 4 5 7 8 11 rings 6 21 22 23 24 25 26 rings 6 3 6 12 13 17 18 rings 26 7 7 0 0 0 0 0 1 1