3111211 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 33 34 35 36 37 38 39 40 41 42 8 7 6 6 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 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 17 17 18 18 18 19 19 19 10 10 11 31 5 6 8 20 5 7 9 21 22 23 7 10 24 25 26 9 27 28 29 30 12 13 14 17 15 18 16 32 16 33 19 34 35 36 37 38 39 40 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 3 5 6 8 20 3 1 4 5 7 9 21 3 1 6 3 7 10 24 3 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 33 34 35 36 37 38 39 40 41 42 -0.7095 0.183 -3.279 -3.8832 -3.6128 -2.1639 -2.5568 -4.5659 -4.9691 -0.8211 1.5708 2.3766 2.1021 3.7447 3.4702 4.2916 1.8205 1.2479 5.754 -3.0368 -4.1734 -4.4941 -2.7771 -2.1441 -2.6842 -1.8193 -4.4107 -5.3472 -5.9593 -5.0036 -0.0667 4.3889 3.9011 1.1404 2.6089 1.2825 0.5192 0.7189 1.8412 6.1249 6.3238 5.9587 0.497 0.2214 0.6654 -1.1722 -0.7887 0.5125 -0.7834 1.1056 -0.1555 0.4105 0.0811 1.2099 -1.1832 1.071 -1.3221 -0.195 2.5795 -2.4099 -0.3438 1.3019 -2.2109 -0.8863 -1.3397 1.3691 -0.6199 -1.5823 1.9665 1.3658 -0.4965 0.0227 0.293 1.9468 -2.3066 2.8506 3.3393 2.6284 -2.382 -2.4936 -3.3228 -1.301 0.444 -0.2919 1.5862 -0.5735 0.7669 -0.3381 1.1145 -0.2889 -1.0187 0.047 -0.7341 0.3675 -0.3356 -0.3142 -0.1288 -0.0804 0.1051 0.1294 -0.5347 -0.149 0.3793 1.6211 -0.5074 1.7574 1.5572 -0.9739 -2.094 -0.8817 -0.6109 0.7702 -0.4116 -1.8135 -1.5576 -0.0579 0.2715 0.2795 -0.5715 -1.4873 0.6678 -1.1042 -0.0278 -0.003 -0.125 1.4532 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002F792B00000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 80.1913 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10616163 171 18270682077505767343 11315181 36 18131350821239784745 11370993 70 18407759248612644643 11405975 8 18260834812780803801 11471102 20 18408603664804733268 11578080 2 17773006753423142001 12011746 2 18333736801984720790 12107183 9 17621606007884779715 12236239 1 17988922267068799382 12507557 5 18410573998157919225 128620 24 18059859471305412655 13134695 92 17968094239969047212 13167823 11 18413106177694698983 13862211 1 18408600332617291970 14251717 144 18409449189352033462 14386348 63 17313106345228271883 14844126 61 16243495601495553786 15196674 1 18410574023975182822 15375358 24 18259706683590813971 15788980 27 18411419518193727473 17349148 13 18410576193134004274 18186145 218 17167858690604698097 18222031 100 18410576159280537790 18681886 176 18201432619200964130 19050596 39 18342745126003837713 200 152 18343580741955941569 20279233 1 17894354367259814139 20645477 70 18410009910164934183 21054139 6 18200582700491287463 21267235 1 18341621420566950478 21641784 216 17677630687303846772 21709351 56 18409161125621210629 221490 88 18190187956200738898 2255824 54 18337397131632497276 22646028 1 18343864428640460069 23402539 116 17749104482830542236 23557571 272 16877936096979459159 23559900 14 18336260223371144553 26918003 58 18334295366032526635 300161 21 18201434740756520209 351380 180 18186236242796296312 3545911 37 18411700967817450237 4214541 1 18410011027178054405 474 4 18336265746836185028 4921388 177 17168432657465823411 5104073 3 18410857693574570561 542803 24 17240768375878177172 58051976 378 18342459227026280455 602551 16 15554156086106420838 633830 44 17095520733907468045 67856867 119 18269832167538284256 7495541 125 17240775016156189792 9709674 26 18409738356715898167 9971528 1 18334573560192838932 9981440 41 17332231504281225864 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 380.16 10.98 1.87 0.96 0.39 0.12 0.16 -0.61 0.34 1.08 -0.24 -0.65 0 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 820.015 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 6 17 19 16 14 18 11 12 13 5 15 10 8 4 9 2 1 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 0.57 11 0.12 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.14 17 0.14 18 0.14 19 0.14 2 -0.55 31 0.37 32 0.15 33 0.15 6 0.06 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 4 1 1 acceptor 1 2 donor 6 11 12 13 14 15 16 rings 7 3 4 5 6 7 8 9 rings 19 3 0 3 0 0 0 0 1 2