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-0.9009 -0.3085 0.8158 1.9842 0.1852 0.3458 -0.9985 -1.1822 0.1644 -1.5247 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8EAB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.1206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.796 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17704351070421295106 1100329 8 18340205297029966660 11421498 54 17676762064248049032 11578080 2 17344338106929473248 11646440 116 17846502530439734673 12107698 1 18260547827508901193 12128747 34 17313659357260295123 12166972 35 17989487442137436633 12236239 1 18040152886394839894 12516196 113 18261388931854112289 12553582 1 18336812144238679814 12633257 1 18407758158012581547 12788726 201 18262797350467823408 13140716 1 18199183060959183239 13533116 47 17385719193418916611 13540713 5 18054218001765872591 13583140 156 17749653139533722935 14787075 74 17675928690284243144 14955137 171 18413394241372742204 15849732 13 18201720660560191132 15927050 60 17901956571406952164 1601671 61 18342173354277287294 16090146 7 17917168172341997866 17349148 13 18272643550651832821 17492 89 17534327947889070898 18681886 176 18343584074703195032 19319366 153 17748821939156379826 1979834 28 18130505240947911574 20771845 171 18262253143962828222 21033648 29 17631717275949429729 22149856 69 17703527558283429555 22182313 1 18126562310804149165 22224240 67 18060134345186810971 22956985 138 17906452126150101646 23522609 53 17751952184157339949 23559900 14 18201726150198561655 23569943 247 13624632875761772761 25147074 1 18198334259721114719 25222932 49 18113899385764376651 2838139 119 14189566425942874003 3178227 256 18409456886186531641 3411729 13 18263647444913281524 4073 2 17241338009149137377 4325135 7 16660364775030796186 4340502 62 17022904566867432738 437795 51 17822017553161184408 465052 167 18260831488016985603 5104073 3 18262812873470940577 5385378 56 17846223198478189903 57527293 21 17915150573923187450 59755656 520 16917058959001684607 6086070 43 18190157114583762997 9896288 288 17831844769458182920 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 611.28 15.67 2.78 1.87 24.14 2.56 -0.53 -2.31 -3.83 -2.15 0.97 -1.8 -1.4 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1343.797 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 325.7 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2011.09.13 1 10 8 5 6 11 9 14 7 13 12 2 3 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.43 11 0.2 12 -0.05 13 -0.15 15 0.1 16 0.71 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.49 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.3 31 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 0.42 7 -0.14 8 -0.12 9 -0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 cation 1 30 hydrophobe 1 4 cation 1 4 donor 1 5 acceptor 6 10 14 17 20 25 28 rings 6 15 21 22 24 26 27 rings 6 3 6 8 9 11 12 rings 6 7 10 13 14 18 19 rings 31 1 0 1 0 0 0 0 1 2