17955304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 17 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 8 9 10 10 11 12 13 13 15 15 15 14 11 8 22 12 6 9 12 7 10 8 11 9 16 13 17 14 15 14 18 19 20 21 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 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 -4.2422 -2.9221 -0.1416 2.8273 1.6744 0.3709 -0.5164 0.2609 1.5816 -0.1147 -1.9071 2.8689 -1.4976 -2.384 4.1416 2.466 0.5493 -1.8612 4.2129 4.2117 4.9896 0.6243 1.3344 -1.7583 -3.0746 1.9272 -0.0423 0.4712 -0.6141 -1.7948 -1.4227 1.7935 -0.3765 0.7053 2.0046 0.9356 -0.0886 -2.0451 2.6506 3.0302 -0.703 -0.7044 0.6037 -3.6756 0.0006 0.0022 -0.0005 0.0023 -0.0008 -0.0008 0 -0.0005 -0.0018 -0.0017 0.0008 0.0007 -0.0015 0.0001 0.001 -0.0025 -0.0028 -0.0023 -0.9004 0.9016 0.0021 -0.0012 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0111F9E800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 34.2186 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.46 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17329711436615458630 108231 29 18200313350096074121 10967382 1 18338798888303012805 11132069 177 18411976966331232408 11471102 20 18266455413010884645 12382932 28 18411141316430444057 13140716 1 18410289190249462611 13380535 21 18340495469463170643 13380535 76 18337390444225920923 13897977 150 18410571760659358045 14325111 11 18410574019717151680 14614273 12 18261105219452673965 14897335 6 18411134693538164861 15196674 1 18410856598416093856 15309172 13 18411146830931172753 15536298 74 18199749141885825502 15775835 57 18412547582774779721 16945 1 18122343480340676551 18186145 218 18343026583800815548 193761 8 18050285860401108515 19591789 44 18339081609031521771 20510252 161 18271528705474073136 20588541 1 18410013191709676697 20645476 183 17896339067267712028 20645477 70 18124307208735677853 21267235 1 18410864273849738431 21501502 16 18337947905158578819 21524375 3 18410011001001906234 2334 1 18410855498941246443 23402539 116 18342729750026173550 23402655 69 18270105800732783917 23463225 33 18334854996266430296 23559900 14 18272089414377699052 2748010 2 18410581686202094183 335352 9 18338517421926786686 43471831 8 18335135363073559186 449060 62 18270399365641317417 5104073 3 18410290341701755032 528886 8 18411132520031557593 53812653 166 18342735213050663081 54173680 148 18048880985342002618 58051976 378 18341328898997599685 6333449 129 18411698802816316421 7364860 26 18124877850284767318 81228 2 17977372064717171258 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 299.79 6.1 2.64 0.61 0.29 1.15 0 -2.2 0 -0.52 0 -0.08 -0.01 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 630.321 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.8 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 5 2 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.11 10 -0.15 11 0.18 12 0.52 13 -0.15 14 0.11 15 0.06 16 0.15 17 0.15 18 0.15 2 -0.18 22 0.45 3 -0.51 4 -0.57 5 0.29 6 -0.15 8 0.06 9 -0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 hydrophobe 1 3 donor 1 4 acceptor 5 5 6 7 8 9 rings 6 6 7 10 11 13 14 rings 15 0 0 0 0 0 0 0 1 2