33488 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 16 8 8 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 2 -1 5 1 1 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 19 5 5 7 8 20 13 18 19 9 10 11 12 14 21 15 22 16 23 17 24 14 15 25 26 18 27 18 28 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 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 -5.903 6.0906 5.1694 0.0582 5.086 -5.1473 1.3181 -1.2532 2.4507 1.4367 -1.4785 -2.3248 3.8157 3.6986 2.6846 -2.7754 -3.6215 -3.8468 -5.458 0.1017 2.3721 0.5767 -0.6661 -2.162 4.5577 2.7387 -2.94 -4.449 -2.4297 -0.2354 -2.1754 1.5431 -0.9371 -0.2577 0.9217 1.0891 1.6805 -0.4546 0.1129 1.6165 -0.3105 1.0649 -1.0702 -0.3358 1.1677 0.1915 -1.1815 2.5083 2.7529 -1.0675 -0.2992 2.3772 1.6883 -2.1429 -1.0917 1.5873 0.8777 -0.3339 0.1212 0.3287 -0.064 -0.6743 0.2305 0.076 -0.0683 0.4316 -0.8947 0.7966 0.0354 -0.166 0.3342 -1.1447 0.5466 -0.4241 -0.0084 0.6439 -0.2283 0.6874 -1.4868 1.5559 -0.4007 0.502 -1.9083 1.113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000082D000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5011 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.757 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 15646768994270426685 11045515 52 18040431101550298597 117890 112 10663828476899344763 12236239 1 18342739598259874704 12596602 18 16630242623417573067 12633257 1 16056596599279208085 12916754 54 18335420179698278333 13073987 5 18272089404975634920 13103583 49 17844829151574170371 13167823 11 18413667997992600037 13288520 33 18341894074065865997 13551218 46 17846218817368558983 13740256 8 18409449210948117763 13955234 65 18127967723015002216 14123255 352 9151178649295020163 14123256 34 18341621412077418110 14341114 176 18341614853661980311 14350574 20 18334013908240979220 14455015 7 18410012160985961027 14576447 43 18335699417170581418 15188451 53 15338539653435840765 15196674 1 18413106151877539265 15238133 3 13398637194219455347 1813 80 18336557014781624924 18335252 98 18116720801204064667 193927 3 18272097088666436791 19784866 240 18333735728005364205 200 152 18413386523031752753 20157964 124 9006791881963037721 20645477 70 18333729122298215916 21150785 3 17603591859016144062 21267235 1 18342745121460840174 2297311 6 17418100892830338924 23402539 116 18337951190893047196 23559900 14 18335693988379781833 2767999 5 11025794314543857879 2871803 45 18187077347532170089 3004659 81 18259979392633946185 312423 11 18341905098941394929 314194 84 18201432614542110367 351380 3 18343578538358364926 4214541 1 18342174423634895281 465052 167 18342742943912603271 5104073 3 18131069324735659625 559249 180 18270677550467188629 59682541 35 18342727551888998920 7970288 3 18264765467976821002 8863177 126 18266462194891190035 9981440 41 17476345575850357040 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 368.18 14.33 2.04 0.88 0.47 0.63 0.06 9.39 -0.14 -0.57 -0.51 -0.78 0.02 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 783.35 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 206.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 2 4 3 14 11 5 7 6 8 9 13 16 10 17 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.27 10 -0.15 11 -0.15 12 -0.15 13 0.13 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.18 19 0.57 2 -0.52 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 3 -0.52 4 -0.6 5 0.91 6 -0.48 7 0.1 8 0.1 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 cation 1 4 donor 1 6 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 18 rings 19 0 0 0 0 0 0 0 1 1