11380248 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 17 8 8 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 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 9 13 29 19 5 7 20 6 11 9 12 8 10 15 16 10 21 14 22 13 23 14 24 17 25 18 26 19 27 19 28 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 2 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 1.8752 5.7502 -6.0389 0.2149 1.6146 2.1846 -0.6595 -1.9953 1.2587 -0.0722 2.4417 3.5818 4.3951 3.8273 -2.5902 -2.8574 -3.92 -4.1909 -4.8195 -0.1352 -0.6693 2.0101 4.0564 4.4587 -1.9924 -2.5091 -4.3748 -4.8445 5.9732 -3.2803 0.3685 0.4422 0.9359 0.7865 -0.5098 -0.1329 0.01 -1.6666 -1.4698 1.918 -0.631 0.5052 1.7761 1.3372 -1.1616 1.4971 -1.0366 0.3119 1.8826 -2.3697 2.916 -1.6089 2.6603 2.2396 -2.1831 2.4809 -1.9014 -0.5782 -0.0002 0.0002 -0.0008 0.0003 -0.0002 -0.0003 0.0003 0.0003 -0.0001 0.0001 -0.0002 -0.0003 0 0 0.0004 0.0007 0 0.0003 -0.0004 -0.0004 0 0 -0.0004 0.0002 0.0008 0.0016 0 0.0006 0.0001 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00ADA61800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 68.236 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.544 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17762338016126731202 10608611 8 18336543824768077717 10616163 171 18339924913207661879 10693767 8 17987521416579102214 10967382 1 18410856538423552358 11471102 20 18411418393149685790 11578080 2 16879898643625691334 12107183 9 17621041958815466977 12236239 1 17775003475270625893 12403259 415 18336536188100428396 12592029 89 18409730651544264250 12644460 14 18334577893355658274 12730499 353 18409176510389496747 12788726 201 17202771384916933297 13009979 54 17414438277569008282 13140716 1 18337945818104900218 13836976 161 18335143107062474668 138480 1 17906170646529945578 14341114 176 18409737235612843739 14790565 3 18337115665404541844 15196674 1 18338517546480889797 15375358 24 18261114080012442419 15442244 35 18051976922359369171 15536298 74 18342177726190114574 18681886 176 18340200899358223008 19784866 9 18412260619056581986 200 152 18131349722192217993 20645477 56 18187081724900514317 20645477 70 18200878370213325607 21054139 6 18271513312464609527 21267235 1 18411427214806783407 21421861 104 17825101511240774522 21524375 3 18341896333144804158 21709351 56 18409441518313654973 221490 88 18337400356879097515 22854114 59 18408323293603001505 23402539 116 18272364316999262925 23402655 69 18343582949315930765 23559900 14 18410853269710671801 3004659 81 18334019368305020550 335352 9 18410856577790298006 33824 294 18408886209312969426 34934 24 18411978053438051559 350125 39 18409730685619328028 351380 180 18410009961519697808 3545911 37 18409449185252205925 4072396 5 18336816525337612522 4214541 1 18410575089385690881 42630746 31 18341895169155977982 474 4 18261115200640112881 4990 188 18060146444256974500 5104073 3 18262806142898348721 542803 24 17385725811298965501 543358 83 18269278967181126323 58051976 378 18341895177708800983 59755656 215 18408887308623903526 6138700 20 18338803308842991854 633830 44 18342454884998739980 7364860 26 18340206276330424590 77779 3 18411139138739710341 8272917 22 18412547574206171646 9709674 26 18409173199228421019 9999458 23 18260830419213622998 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 376.16 11.04 2.38 0.6 5.33 1.43 0 -3.42 0 -1.54 0 0 0.02 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 824.118 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 203.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.14 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.14 19 0.54 2 -0.53 20 0.4 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.57 4 -0.6 5 0.1 6 0.03 7 0.1 9 0.11 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 donor 1 3 acceptor 1 4 cation 1 4 donor 6 4 5 6 7 9 10 rings 6 5 6 11 12 13 14 rings 6 8 15 16 17 18 19 rings 19 0 0 0 0 0 0 0 1 11