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1.4958 -0.8819 0.6175 2.2138 1.873 2.3553 -2.4146 -2.4805 -2.2019 -1.438 0.0396 1.0681 -0.5828 2.1188 2.309 2.452 -0.9967 -1.0116 -2.0217 2.1063 1.776 2.253 -1.6757 -1.7021 -2.5479 0.7775 0.8375 1.7974 0.8051 -2.0526 -2.2043 -2.0285 0.0834 1.6144 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003F70600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 160.0254 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.693 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18342735230467681589 10906281 52 18130522876431554575 11578080 2 14202839803428238436 12107183 9 17832138321218135658 12166972 35 18408325484068315460 12236239 1 17989203733302795990 12403259 415 18040712537565770117 12403260 363 18339638941188604664 12422481 6 17749383775921909628 12633257 1 17603854642537821232 12788726 201 17346046584352592617 13224815 77 18272938215182959130 13583140 156 17967543341376938320 13782708 43 17604144826885957498 13811026 1 18408599284154408043 13944108 23 16025613078700670165 14251764 38 18336831883508108165 14528608 73 18413389860500812764 14787075 74 18411979178444942771 14790565 3 18413109489098451981 14856354 85 16702024214577822679 15183329 4 18411694370731742479 15196674 1 18412261731532219599 15788980 27 18335985289608279579 15961568 22 17749392602465325124 17349148 13 17917993862571491331 17844677 252 18335144171987757261 18608769 82 18265616670739574219 18681886 176 18272364262077518826 20511986 3 18341879810437057082 20715895 44 18266453200812778237 21033648 144 18335692897125656236 21033648 29 17168131343338827213 21267235 1 18341901774868666982 21315764 268 18260541182814491541 22149856 69 18131080333475382307 22393880 68 18188763942940863493 23227448 37 18410291436506834790 23402539 116 18131062710955398063 23522609 53 17986698006939714945 23559900 14 18271244915937530374 255183 451 17842847612309080582 2838139 119 18341608252197234029 3004659 81 18409727340303449986 335352 9 18411419506379802038 34797466 226 17988931092899714287 3493558 16 18410579469862462468 350125 39 18410011040300333188 3680242 22 18337107856794853714 4015057 19 18410007754086135369 4073 2 18041003972218024115 4325135 7 18273210898514667447 4340502 62 17821725074451790370 474 4 18260831522851562114 484989 97 18340777030624375770 5104073 3 18407761430529371545 513532 50 17917720102416646916 5283173 99 18334852767099652685 53794403 172 18261681492811859732 6036956 94 16245463314908217348 6086070 43 17897984872907745486 67856867 119 18411694392116973072 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 632.1 14.08 3.04 1.39 5.06 1 -0.01 3.51 1.12 -2.56 0.17 0.3 -0.11 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1333.4 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 354.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 9 1 -0.68 16 0.14 24 0.28 27 -0.28 30 0.14 31 -0.3 76 0.4 80 0.15 81 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 1 donor 3 17 28 29 hydrophobe 5 7 8 16 21 22 rings 6 2 3 4 5 12 13 rings 6 2 4 6 9 11 15 rings 6 3 5 7 8 10 14 rings 6 6 9 17 18 24 25 rings 31 10 10 0 0 0 0 0 1 1