46368536 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 17 9 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 4 -1 7 1 1 2 3 3 4 5 6 6 6 7 8 9 10 10 11 12 13 14 14 15 15 16 17 17 18 18 19 20 20 19 21 8 9 7 7 10 15 22 11 12 13 11 14 12 13 16 16 23 17 18 24 19 25 20 26 21 21 27 1 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 1 2 1 2 1 1 1 1 2 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 4.0688 5.8759 -4.9104 -1.7753 -2.2675 0.5257 -1.9705 -4.2261 -4.0862 -0.662 -1.853 -2.9633 -2.8745 -0.5755 1.8793 -1.6724 2.258 2.849 3.6064 4.1974 4.5761 0.3598 0.3652 -1.5892 1.5163 2.5669 4.9525 -2.1344 -0.3937 -1.0844 2.3698 2.9481 0.9068 2.0743 0.1068 -2.0887 0.1271 0.724 -0.1398 -1.5352 -1.2318 0.5746 -2.1125 -0.4899 1.3084 -0.8205 0.9776 -0.0867 1.8846 -1.6355 -3.1443 -1.0544 2.1395 1.5483 -1.6309 -0.0538 -0.2692 -1.6597 0.4 0.4703 -0.4536 -0.4397 0.2091 0.4054 -0.0463 -0.0692 0.3433 0.8071 0.3339 0.7922 -0.4841 1.0172 -0.6189 0.8825 0.0644 0.69 1.1795 1.109 -1.0441 1.6587 1.4149 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C3871800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.3661 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 51.002 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18200016474664242576 10366900 7 18341620355937118586 10498660 4 17895747405152468516 12236239 1 16443059504614460666 13402501 40 18342175596313681626 14251757 17 18271526382229101178 14386348 63 18343304786128510690 14790565 3 17690844458942971369 15635459 17 18201727241104599550 15961568 22 17896881148477209172 16752209 62 17968084326915106273 17357779 13 18337940294639924501 18186145 218 18266177219452595428 19049666 15 18342458084881256896 19141452 34 18129945706079130943 19433438 38 18413670193327413342 200 152 17418375804727548546 20374829 77 18409164450152932451 20510252 161 18411414012346698617 20645477 70 17703794683183138278 20693207 138 18270692978190020518 20871999 31 18334869290144438316 21033650 10 17751377088246563708 21065201 7 18334290934127456634 21267235 1 18261678181370650435 221357 26 18343865498245533302 2297311 6 18336271218466024206 23402539 116 18335412495890580847 23557571 272 18409446981691610884 23559900 14 18411133684331919096 23845131 108 17762068636336914225 2871803 45 18409446994597605306 3268164 11 18114172030087256053 4214541 1 18410011005587160384 5104073 3 18130786703661849546 59755656 215 18337670811169732055 59755656 520 18124881153616167617 621550 34 18129655447609249216 69090 78 18272647982425436746 7399639 24 18128803317692528048 81228 2 18260837020151413897 9709674 26 18413393137624344806 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.23 10.35 2.49 1.09 5.25 0.6 -0.28 -3.18 -1.07 -1.5 -0.37 0.48 0 1.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 846.279 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 213.5 Conformer RMSD 7 2010.07.16 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 31 19 28 27 24 9 8 15 12 20 4 11 16 23 26 25 30 29 14 3 2 32 5 13 21 22 6 7 17 18 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.18 10 0.1 11 0.13 12 0.29 13 0.29 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 -0.19 20 -0.15 21 0.19 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 0.24 4 -0.52 5 -0.52 6 -0.6 7 0.91 8 -0.41 9 -0.41 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 10 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 8 acceptor 1 9 acceptor 5 3 8 9 12 13 rings 6 10 11 12 13 14 16 rings 6 15 17 18 19 20 21 rings 21 0 0 0 0 0 0 0 1 2