3163285 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 8 7 7 7 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 2 2 2 3 3 4 4 4 5 5 5 6 7 7 8 9 10 10 11 11 13 13 14 15 15 16 16 17 17 17 18 18 19 12 7 12 21 6 8 9 31 32 6 9 10 12 8 15 16 13 11 20 14 17 14 22 23 18 24 19 25 26 27 28 19 29 30 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 -0.3393 1.8125 0.702 -1.4526 -1.5479 -0.0888 2.6578 2.0893 -2.1831 -2.2858 -3.6621 0.4412 -3.5593 -4.2989 4.0426 2.9332 -4.4533 4.8731 4.3193 -1.7885 2.2269 -4.0682 -5.3703 4.481 2.516 -4.4666 -5.4861 -4.0268 5.9513 4.9667 -0.4536 -1.9319 2.4118 1.6318 -0.8314 0.6788 -0.025 0.1695 0.555 -0.6674 0.2277 -0.4698 -0.6623 1.5217 0.0349 -0.41 0.7084 -1.7504 -1.1381 -0.3782 -1.6069 -0.6679 2.5158 0.2273 -0.558 1.6621 -2.7139 -2.2322 -0.7761 -0.77 -0.2685 -2.4537 0.8214 0.8561 -0.8058 -0.5546 0.1917 2.4467 0.1099 -0.0497 -0.2761 0.0811 1.3248 -0.986 -0.8668 -0.4995 1.4441 0.3483 -0.3697 0.3468 -2.0381 -0.1023 0.2551 -1.9329 -0.8347 2.3852 0.4545 -0.6504 0.6294 -2.0629 -1.9922 -2.9774 -0.173 0.4637 2.3887 3.3197 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030449500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.0668 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18059859480523166203 11046707 91 17632290194622080359 11471102 20 18259704523485696460 11578080 2 17915150530077449841 12236239 1 18202849863750499923 12553582 1 18335709325517844830 12596602 18 17561077029888392634 12633257 1 16200159798105772995 13134695 92 18334013925442454524 13140716 1 18118127102968214776 13544653 18 18187086126756429726 13760787 5 18334019401868108940 14289901 80 16702030768128294674 14386348 63 17386012779454373874 14576447 43 18269263719968520334 15099037 37 15339116870922342047 15375358 24 17530683234098271304 16945 1 18260839215269864604 17349148 13 18202567306104745575 17357779 13 18040147409694606292 17862501 102 17846498136208090518 1813 80 18339659853437188324 18186145 218 16732980916669935357 18222031 100 18342731910600568542 200 152 18411134736271566467 20279233 1 17168148940109891522 20645477 70 18041000656883170098 21065201 7 16271659909440664126 21069387 34 18411699928419683487 21267235 1 18335148561882326550 21728266 224 17274814762317867735 221357 26 18041542699305008597 22646028 1 18202562882177524326 22646028 28 18272369775918695591 23175994 123 17676213472143418917 23402539 116 18409446959973888867 23559900 14 16298380232967200466 26918003 58 17530685407457283202 2871803 45 18040995103664503710 3286 77 17704061902804521866 474 4 18055627576195615728 5104073 3 18190173491568505648 573450 72 17632860815207698635 602551 16 16200146638136041518 77492 1 18131078159820697889 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 370.2 9.51 1.63 1.47 1.88 0.27 0.35 -3.9 -0.81 0.67 -0.37 -1.81 0.17 -1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 818.746 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 197.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 -0.15 11 -0.14 12 0.63 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.55 20 0.15 21 0.37 22 0.15 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.63 30 0.15 31 0.4 32 0.4 4 -0.9 5 0.09 6 0.36 7 0.12 8 0.18 9 0.1 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 2 3 6 7 8 12 rings 6 5 9 10 11 13 14 rings 6 7 8 15 16 18 19 rings 19 0 0 0 0 0 0 0 1 6