69594 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 16 16 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 8 8 9 9 10 10 11 11 12 13 14 14 15 13 4 5 8 10 6 7 9 11 19 20 21 22 12 13 12 14 16 15 15 17 18 1 2 2 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 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 -2.7422 -2.431 2.949 -2.0178 -3.5667 3.8819 2.8547 -2.6764 3.2506 -1.0478 1.3557 0.225 -1.1898 1.2138 -0.0589 0.3422 2.0803 -0.1518 -2.4446 -3.5018 3.9506 3.2466 -2.1712 1.0459 0.4378 2.2941 0.309 -0.5471 1.7516 1.3109 0.6409 -0.029 -0.2753 0.5411 -1.4155 -1.6616 -2.2317 1.6208 -2.316 -3.3138 2.2388 0.8811 0.0284 1.5984 0.0277 -0.107 -0.1011 -0.7285 -0.6383 -0.6306 -0.722 1.5618 1.5684 -0.0682 -0.067 -0.0968 -0.0098 -0.0086 0.0199 -0.1253 0.0223 0.067 1.9369 1.9971 2.0044 1.9406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010FDA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 4.7665 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.558 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18412824720187838876 11132069 177 18411414042226476225 12491281 212 18340778056504166859 12932764 1 17240474823727678246 13380535 21 18340217292657723247 13380535 76 18410007710999299095 13764800 53 18342462555784041235 14325111 11 18409731798210575350 14614273 12 18335695036124611095 14897335 6 18410285887435689255 15309172 13 18335712602382615457 15775835 57 18269277872286426941 16945 1 18334858268730842519 18186145 218 18272375213568695420 20112054 60 18271519896390374370 20510252 161 18268994365441974002 21028194 46 18343017770459105516 21501502 16 18410572855602010699 21524375 3 18413106134697728574 2334 1 18265617761027640748 23402539 116 18197487631082960775 23557571 272 18200042874836797599 23559900 14 18342737425686476318 2748010 2 18411707564481450927 6333449 129 18412827997031783319 7364860 26 18127125265047860046 81228 2 18123187063283489771 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 284.82 5.9 2.36 0.96 2.53 0.42 -0.35 -1.49 -0.03 -1.39 0.14 0.12 -0.37 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 561.36 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.18 10 -0.01 11 -0.01 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 0.15 17 0.15 18 0.15 19 0.42 2 1.45 20 0.42 21 0.42 22 0.42 3 1.45 4 -0.65 5 -0.65 6 -0.65 7 -0.65 8 -0.98 9 -0.98 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 10 11 12 13 14 15 rings 15 0 0 0 0 0 0 0 1 1