19784130 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 12 14 14 11 14 13 24 13 6 9 13 15 7 8 11 16 12 17 18 19 20 11 12 14 21 22 23 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 5 6 9 13 15 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 -2.1212 -4.1637 4.1915 2.2288 2.1643 0.6754 0.0325 -0.0742 2.7709 -2.1095 -1.3599 -1.4666 2.8345 -3.6029 2.4698 0.6133 0.4104 2.6498 3.8431 2.2895 -2.0364 -4.0215 -4.0425 4.6013 2.2528 0.1041 0.2377 1.0559 -0.6051 -0.5259 0.6759 -1.6543 -0.3034 -0.379 0.7493 -1.5808 0.3147 -0.342 -1.6229 1.5578 -2.5983 0.7507 -0.5266 -0.9113 -2.4683 -1.3284 0.3463 0.8368 -0.8984 1.483 0.7038 1.4875 -0.3021 -0.2635 -0.5604 0.069 -1.6876 -0.1923 -0.525 0.1046 0.7245 -0.143 -0.0228 -0.8213 0.3032 -1.9612 -1.7092 -2.4616 0.3672 -0.3728 -0.8703 1.3638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012DE1C200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 30.9285 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.431 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11031198 65 17060340764328750508 11132069 177 18412267242149366263 11769659 78 14490473123116910779 12932764 1 18343300327672850383 13140716 1 18117566338762789411 13380536 127 17676212346555915277 13538477 17 17458632275642741558 13581323 91 18113611292263479354 13760787 19 15719400546558185651 13764800 53 18263923237806222781 15219456 202 18201152153214462014 15775835 57 18411132541554087810 16945 1 18333452058047287631 17844478 74 18408326566563246905 17846911 113 18408316692385882679 18186145 218 17917434189762603887 19026448 4 16988854881925001263 19026448 5 16272209669887265951 19049666 15 18199750232865469534 19422 9 16877948204597780332 19786989 88 17274814762080211550 200 152 14273736265388472137 20510252 161 18410571756206239209 20511035 2 17756410578878710655 20559304 39 17749111088806683278 20645464 45 18273490195447164518 21486144 27 17775569749185921079 23048698 100 16081090389509091398 2334 1 17830180460529364351 23402539 116 18336811074770919367 2748010 2 18045783386445644639 53812653 166 18341327816586505249 53812653 8 17968391090485169615 69090 78 18060128869071815023 7364860 26 18196927773643376094 77492 1 17022621974898492886 81228 2 18051409862138881751 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 280.11 6.63 1.62 1.29 0.13 0.49 0.24 0.34 2.1 -1.07 -0.29 0.54 0.2 0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 561.143 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 167.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 17 7 23 14 9 5 26 15 13 8 18 20 27 22 4 21 25 11 19 12 10 16 3 24 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.18 10 -0.14 11 0.18 12 -0.15 13 0.66 14 0.43 16 0.15 17 0.15 2 -0.29 21 0.15 24 0.5 3 -0.65 4 -0.57 5 0.2 6 -0.14 7 -0.15 8 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 13 anion 6 6 7 8 10 11 12 rings 14 1 0 1 0 0 0 0 1 1