70679352 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 16 7 7 7 7 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 2 2 2 3 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 12 13 13 14 14 15 15 16 16 17 17 18 5 11 6 9 11 7 8 23 11 12 12 7 19 20 21 22 10 24 25 10 26 27 13 14 15 16 28 17 29 18 30 18 31 32 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 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 30 31 32 0.3808 2.1266 4.7367 -0.2987 -1.268 2.3282 3.6741 5.3394 3.1179 4.447 0.7677 -1.4075 -2.7195 -3.8266 -2.8835 -5.098 -4.1547 -5.2621 2.1815 1.5592 3.8899 3.6234 4.4016 6.0963 5.8932 2.7274 4.9774 -3.7354 -2.0409 -5.9602 -4.2831 -6.2519 -2.2312 -0.1826 1.5402 0.1394 -1.9492 1.2641 1.6331 0.2153 -1.065 -0.9543 -0.6098 -0.6624 -0.0831 -0.9055 1.2994 -0.3454 1.8597 1.0373 1.7759 1.6605 1.0488 2.6819 1.8215 0.2478 0.0214 -2.0385 -1.8464 -1.9861 1.9657 -0.9852 2.9361 1.4736 -0.5134 0.0158 0.2061 0.0687 -0.4625 -0.1693 -0.7876 0.2678 0.421 0.5445 -0.1056 -0.1438 -0.0149 0.1934 -0.0986 0.318 0.026 0.2343 0.7912 -0.8467 -1.6903 -1.103 1.1263 1.0611 -0.659 0.7041 0.8777 0.2718 -0.2666 0.482 -0.0404 0.3315 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04367B3800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.0104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.739 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 18259424122224468440 12107183 9 17685768021787561601 12236239 1 18408602569899218186 12403259 118 18335411357618875705 12507557 5 18260547818734272205 12592029 89 18409732824592266986 12596602 18 17313104176454696649 12670546 56 17821721715549766875 12916748 109 18343027683085440593 13167823 11 18334855026030832963 13533116 47 17095796612684198107 13740256 8 8646478627095185069 13785724 45 17762053238478380442 14123255 352 18410289186228951085 14251764 18 18260261971934249152 14252887 29 13479132359227279818 14341114 176 18260272931931120371 15188451 53 15792305911706404313 15196674 1 18410012130552106701 1813 80 16298386851258408094 18222031 100 13190343486729140307 19784866 9 18411698747039894114 204376 136 18343303660794494031 20645477 56 18343302599620619092 21267235 1 18408892823857828922 212847 35 18343018891646218488 21524375 3 18413107260147958703 21652331 79 18407477769135140925 23402539 116 18202557389114631149 23559900 14 18126568912085194663 245318 6 17099482398904597988 2916195 48 17988915717233409656 335352 9 18411699868807125686 351380 180 18333450936986918273 3545911 37 18412266146874605456 38570 142 17315663896060374084 4214541 1 18408322189801642233 474 4 17749392632598049916 474229 33 18412545440198301623 5104073 3 18407759239710987289 542803 24 17704073992641561785 54446538 1 18407758140204912712 59755656 215 18272378521173685190 633830 44 18411979135316311806 6430166 295 18412261735726927676 77779 3 18335421274476608163 8272917 22 18410013191820810250 90127 26 18335713727632470114 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 354.36 12.37 2.05 0.72 0.28 0.13 0.03 -4.58 -1.84 0.18 0.31 0.2 0.03 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 745.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 199.2 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 11 5 9 8 4 7 10 2 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 0.18 10 -0.29 11 0.46 12 0.46 13 0.05 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.55 23 0.36 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.9 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.51 6 0.37 7 0.27 8 0.41 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 cation 1 3 donor 3 2 4 11 cation 3 4 5 12 cation 5 1 4 5 11 12 rings 6 13 14 15 16 17 18 rings 7 2 3 6 7 8 9 10 rings 18 0 0 0 0 0 0 0 1 1