69230403 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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 17 17 18 18 19 19 20 21 22 22 23 23 24 24 25 25 26 27 16 6 9 32 16 17 39 21 27 20 48 49 7 28 29 8 18 11 12 13 30 31 14 15 16 14 33 15 34 19 21 35 36 20 22 37 38 24 40 23 41 25 42 26 43 27 44 26 45 46 47 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 2.6874 -3.8165 3.5531 -7.0908 5.3359 -3.3439 -2.2338 -1.0066 -4.866 1.3466 -0.2353 -0.6012 -5.3692 0.9413 0.5753 2.5717 4.841 -2.3989 -4.63 5.712 -6.5824 5.2335 6.9756 -5.1198 6.4971 7.3681 -6.3442 -4.1869 -2.9623 -4.4958 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96.6356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319688 140 8538386180730849367 10554248 39 15123245351143298084 11135609 201 18270695164987764033 11720765 8 17193775021775633063 12107183 9 18262511490746351866 12988421 55 18113891638086265399 13257819 101 17988931067335645519 13422730 153 13686296898630816200 13782708 43 11458418064098358988 13878862 14 15769488820927422640 13947920 24 18202008703059122617 14251764 30 8862935065997573329 14347424 109 18259979345927435058 14428016 545 18261387798679143298 14767858 380 13254797945091860550 14904525 67 18128251397585024344 14950920 106 16733844110849828689 14951699 99 18335425664244388518 15082195 135 12463273861521897682 15669420 48 17703782636126602519 15803439 3 16630520709791143095 15840311 113 18114462245502028171 16120349 189 18408882907010237181 16728433 281 18198649682347335716 19304144 158 18115022984655198173 19304671 126 17415291529269090125 20982279 24 14563350867874872264 21033648 29 18337687334262432063 21133410 221 17844226631348885249 21196832 93 10879693412658061676 21756936 100 18413102879645197127 21859007 373 18340495456562627094 22122407 14 18042980941744406424 2260408 40 17168147819398058610 23522609 53 17459487704869683772 23569914 2 17200192059197851776 249057 25 17605001488536495111 25269216 80 15626218006421522845 2748736 6 18411134697875817409 2838139 119 18343016731045579309 3459 39 18341325626522475923 393628 179 18272076193899410201 393628 194 18412266108637820141 4015057 19 13686018773724152890 4330586 98 12606819484656425613 44249763 50 17632002147944486550 4938544 92 18339924929944185454 5372103 7 17605255313410495101 54039377 194 11023824003214244781 5470011 282 13110955440242477873 60111433 81 13056281993245289767 6327066 14 18410009906460349261 636775 8 7853580136731329880 6697151 62 16843067225374328006 7808743 9 18410858759459760179 8217 86 9367339336548822207 8863177 126 10737578249006768540 9981440 41 18334586707504561483 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 529.85 21.22 3.92 1.49 9.61 0.95 0.04 -22.75 -4.18 -7.8 0.52 1.68 0.24 -0.26 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1137.922 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 290.3 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 43 8 25 79 80 52 36 64 15 44 75 26 73 13 82 76 49 21 34 58 17 81 46 74 54 72 28 4 12 63 69 45 48 68 60 51 62 11 19 41 78 3 27 70 35 23 42 18 37 77 66 33 40 39 71 47 61 56 20 55 31 65 53 59 16 32 10 22 5 57 30 38 24 2 7 9 67 29 50 14 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 45 1 -0.57 10 0.09 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.54 17 0.12 18 -0.3 19 -0.15 2 -0.9 20 0.1 21 0.16 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.16 3 -0.55 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.37 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.4 5 -0.9 6 0.41 7 -0.17 8 0.03 9 0.41 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 18 hydrophobe 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 6 17 20 22 23 25 26 rings 6 4 13 19 21 24 27 rings 6 8 10 11 12 14 15 rings 27 0 0 0 0 0 0 0 1 2