60153404 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 53 8 7 7 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 2 3 3 3 4 4 5 5 5 5 6 6 7 7 8 9 10 10 11 12 12 13 14 15 15 16 16 17 17 18 9 11 6 8 11 14 17 6 7 19 20 21 22 8 9 10 12 13 23 14 13 24 25 15 16 26 18 27 18 28 29 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 2 1 1 2 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 4.8946 -0.979 0.0754 -2.6342 1.4464 0.0157 2.2499 1.4322 3.6319 1.9846 -1.0078 4.196 3.3778 -2.3435 -3.2151 -4.4653 -3.8586 -4.801 1.6926 1.5665 -0.3912 -0.6493 1.3822 5.2746 3.8324 -2.9423 -5.1766 -4.0711 -5.7697 2.1785 -2.184 -0.0905 0.5171 1.8978 1.3868 0.6491 -0.4753 0.5377 -1.7412 -0.9579 -0.731 -1.8621 -0.3443 -0.6594 -0.0511 1.0889 0.841 2.659 2.3104 1.7625 1.6984 -2.6349 -0.8709 -2.8442 -1.3552 -0.2712 1.7768 1.3271 -0.2911 0.1365 0.0362 1.0225 -0.238 -0.0365 -0.075 0.0544 -0.0823 0.1807 0.0762 0.0486 0.1782 0.0221 -1.008 -1.0114 0.9859 0.0009 0.5082 -1.2451 0.9091 -0.8491 0.2869 0.0495 0.2782 -1.7944 -1.8018 1.7976 0.0183 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0395DE3C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 60.6558 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.533 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18060131038404644279 10411042 1 17760364392823386850 11089746 13 17917709137006573512 11471102 20 18408039611260890700 12107183 9 17623578548893204537 12236239 1 18130787846175851413 12788726 201 17703242723276029072 13140716 1 18334576858717199082 13675066 3 17749114395578151049 13760787 5 18409167692620814044 14004511 7 18343303643666950139 14528608 73 18271525394413061804 15196674 1 18410575101842961090 15238133 3 14201664326249408191 15375358 24 18113617910850306632 15442244 35 18268712718735130112 15536298 74 18343019982483307506 1601671 61 18261393407864532612 16945 1 18335703862245519796 17834072 33 18272649077625889932 18186145 218 18260265226744239759 19784866 34 18334575797822749124 200 152 18131062749662630327 20612939 158 18408604755995412916 20645477 70 18410011014013727158 21033648 29 17240755164870154301 21267235 1 18339369573804108370 21452121 103 18412254056995575640 231179 274 17676196979136458844 23184049 59 18336268959418870975 23402539 116 18201994396053287685 23402655 69 18343017804628985509 23557571 272 14836134238677707961 23559900 14 18412265073686844804 296302 2 18408324414647410132 29717793 49 17846498093200356820 335352 9 18409167719356001686 34797466 226 15984822709237868160 34934 24 18338512045192175652 350125 39 18119819263794732523 3545911 37 18337675320737543721 4072396 5 18262220197748202272 474 4 18261393416127185388 5104073 3 18335138721753335346 543358 83 18411984654813120596 6034566 193 17391657835946462516 633830 44 18342181012125056311 74978 22 18338799021626515971 8272917 22 18340772550509262566 9971528 1 18342735183507884326 9981440 41 17549525757942501009 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 366.54 10.35 2.17 0.85 2.46 0.18 -0.03 -3.79 -0.85 -2.26 0.06 0.67 -0.11 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 783.333 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 8 13 11 6 3 12 5 10 7 14 9 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.08 10 -0.15 11 0.54 12 -0.15 13 -0.15 14 0.4 15 -0.15 16 -0.15 17 0.16 18 -0.15 2 -0.57 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 4 -0.62 5 0.14 6 0.3 7 -0.14 8 0.12 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 hydrophobe 1 2 acceptor 1 4 acceptor 5 3 5 6 7 8 rings 6 4 14 15 16 17 18 rings 6 7 8 9 10 12 13 rings 18 0 0 0 0 0 0 0 1 1