13904 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 16 7 7 7 7 7 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 2 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 13 13 13 14 14 14 12 14 7 10 16 10 11 10 12 11 13 23 11 12 8 9 15 17 18 19 20 21 22 24 25 26 27 28 29 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 -1.0115 1.7269 -0.6039 0.4002 -2.9402 -1.9875 2.9574 4.0675 3.3005 0.4708 -1.7877 -0.8487 -4.2651 0.5212 2.8487 1.7678 5.0085 4.2389 3.8114 2.529 4.2452 3.4038 -2.7957 -4.4118 -4.9933 -4.4841 0.5045 1.3924 0.6063 -2.9314 1.2482 1.4819 -0.6767 1.6519 -0.4703 0.5 1.44 -0.1689 0.6676 0.8489 -1.1699 1.1154 -3.5366 -0.2686 2.2467 0.8966 2.2377 1.9163 -0.8819 -0.7178 0.5696 2.648 0.4038 1.9225 0.6167 -4.6296 -3.2125 -3.1749 0.4419 0.0453 -0.0747 0.2261 -0.1887 0.1064 0.1862 0.637 -1.1386 0.0664 -0.0452 0.2361 -0.1784 -0.3198 0.9618 -0.1243 0.7728 -0.0948 1.5899 -1.4464 -1.0617 -1.9418 -0.304 -0.9975 -0.3053 0.7714 -0.3353 0.256 -1.3482 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000365000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.77 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 18265612087254724911 11322862 65 18409172133664834934 116883 192 17980481487927533951 12500047 106 18339919424386695944 12532896 13 18411414029225718174 12553582 1 17329157278317479118 12716758 59 18411706512477746106 13380535 76 18335700520692469771 15669948 3 18190178078213515528 16945 1 18264211485555553338 18186145 218 18342742866677362892 193761 8 17760649561355264689 20279233 1 18201442497562610172 20510252 161 18271529792132467105 20524608 308 18338799043127797754 20645476 183 17968392215998865534 20645477 56 18409449232265172880 20645477 70 18119519935256047029 20671657 1 18124594184990734683 20711985 365 18120655996116482446 20871998 184 18125446559900082862 21524375 3 18259980453343149313 23402539 116 18269261512692608853 23526113 38 17918274255501306256 23557571 272 18126294266570350852 23559900 14 18342182172588970572 23598291 2 17532096175502085670 257057 1 17331111114400269570 2748010 2 18337688450310461119 3071541 12 17907015076002191737 3071541 250 17692257330893604943 3071541 37 18190746328008861159 3250762 1 17766831007020792137 366044 4 18408601461644830897 43471831 8 18335700490633057995 474229 33 18336545014774601675 633830 44 18201719496846119845 69090 78 18412257358939137628 7364860 26 18051691044957037255 81228 2 17975127952979413323 81539 233 18115303359228314871 88987 49 18263652921328282988 9709674 26 18271527623511352150 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 267.06 6.16 3.22 0.77 1.49 4.1 0.08 -4.78 0.25 -1.14 -0.05 0.44 0.09 0.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 514.952 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 164.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 45 52 19 16 33 48 51 37 54 38 60 13 43 21 31 55 50 24 40 35 47 30 57 27 56 63 26 29 10 18 61 9 62 46 44 22 25 28 36 15 42 39 14 17 41 12 4 49 53 6 3 59 7 11 20 2 5 23 58 34 32 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.33 10 0.72 11 0.72 12 0.72 13 0.37 14 0.23 16 0.4 2 -0.87 23 0.4 3 -0.62 4 -0.62 5 -0.87 6 -0.62 7 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 14 hydrophobe 1 2 donor 1 5 donor 3 7 8 9 hydrophobe 4 2 3 4 10 cation 4 3 5 6 11 cation 6 3 4 6 10 11 12 rings 14 0 0 0 0 0 0 0 1 9