20645258 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 8 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 5 5 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 15 15 16 16 16 2 3 4 7 28 6 7 10 9 13 11 9 11 15 17 12 18 19 14 16 14 20 21 22 23 24 25 26 27 1 2 2 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 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 -1.4045 -0.9989 -2.8497 -0.5368 0.3533 0.6115 -0.9764 -1.7824 -0.4677 1.4324 -2.0364 2.7472 1.9412 3.0012 -2.9161 3.8823 -0.2788 1.3081 -3.0711 2.1631 4.0206 -3.2413 -3.7661 -2.6288 4.033 3.6859 4.8148 -1.0419 -2.0589 -2.6272 -2.1449 -2.6787 0.0967 1.488 -0.3548 1.9204 2.3866 -0.8019 0.5524 -0.3357 1.9394 1.0323 2.8893 -1.3031 3.4586 -1.8774 0.2223 3.0044 1.4088 3.0964 2.4945 3.8347 -1.7137 -2.1268 -0.8272 -3.6071 -0.0833 1.3917 -0.1963 -1.0677 -0.0196 0.0119 -0.0423 -0.0033 0.0198 -0.0273 -0.0343 -0.0044 0.0349 0.0266 0.0057 -0.0122 0.042 0.0009 -0.0506 0.0598 0.0468 -1.0186 0.5726 0.4782 0.9912 -0.707 -0.334 1.4921 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 013B058A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.3829 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10693767 8 17337570268994044951 10967382 1 17907015075791149652 11578080 2 16986856068522181299 116883 192 18341050812813382655 12553582 1 17979354492846033734 12730499 353 17829321390268032557 13140716 1 18339079276679807000 13380535 76 18124594189063850725 1420 336 18410008823532757938 14790565 3 16966905610657894413 15042514 8 18337111142286520770 15309172 13 18122633755574027897 16945 1 18268995289018360316 193761 8 18339079401413232212 19591789 44 17905892478719334915 20510252 161 18272651225210317129 20511035 2 18272925034044781628 20645476 183 17898034385380372228 20645477 70 16679487799168452911 20711985 365 18411135852957808238 20871998 184 18271810150248700111 21501502 16 18409451414287647452 21524375 3 18192993721054446189 2334 1 18411136935184454973 23388829 49 17692246756626002396 23402539 116 18127114291232066348 23419403 2 16753453921932087504 23558518 356 18335701658536841850 23559900 14 18199185084838611822 25 1 18050566235935172645 257057 1 18053651753214478207 2748010 2 18412545431112280572 34934 24 17980472691718005679 352729 6 18340772524633976453 43471831 8 17616252481590247608 54173680 148 18410575093274138514 589210 1 18338796822730016844 7364860 26 17114663476196853839 81228 2 18263356052782802849 81539 233 17757555153319212957 8809292 202 18409733937193972450 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 315.51 4.8 3.57 0.75 2.69 1.32 -0.07 -1.09 0.04 -2.41 -0.06 -0.07 0.38 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 672.741 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 10 -0.15 11 -0.15 12 -0.14 13 -0.15 14 -0.15 15 0.14 16 0.14 17 0.15 18 0.15 19 0.15 2 -0.68 20 0.15 21 0.15 28 0.5 3 -0.65 4 -0.65 7 -0.01 8 -0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 10 12 13 14 rings 6 5 6 7 8 9 11 rings 16 0 0 0 0 0 0 0 1 1