12288376 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 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 10 12 12 12 13 13 14 14 15 11 8 11 16 5 6 7 9 10 8 17 11 16 12 13 18 14 19 20 21 22 15 23 15 24 25 1 1 2 3 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 1 1 2 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 3.3582 2.99 -0.2441 0.1917 -1.2552 0.8542 0.9336 2.2397 -1.9525 -1.9529 2.3156 2.9796 -3.3474 -3.3478 -4.045 0.2822 0.3068 -1.4244 -1.4251 4.0621 2.7269 2.7274 -3.8904 -3.8912 -5.131 -2.0989 0.4458 -3.1356 0.3534 0.3497 1.5784 -0.8254 1.5706 0.3479 0.3474 -0.7258 2.8663 0.344 0.3434 0.3417 -2.103 2.5169 0.3494 0.3484 2.7014 3.4491 3.4486 0.3425 0.3414 0.3385 -0.0005 -0.0002 0.0003 0.0002 0.0002 0.0003 0.0001 0.0001 -1.2079 1.2082 -0.0002 0.0002 -1.2081 1.2077 -0.0005 0.0001 0.0004 -2.1585 2.159 -0.0001 -0.8913 0.8921 -2.1488 2.148 -0.0007 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BB817800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.4204 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10967382 1 18410573998384655556 11471102 20 18337669724395235085 11680986 33 18337677511482367562 11725454 13 16809778569770479685 12236239 1 17703789206624997281 12390115 104 17691702490292703696 13140716 1 18409450310101407002 13380535 21 18264778842519869364 13380536 305 18410858750447760966 13583140 156 16662305490236930144 14251717 144 18411696561012251471 15219456 202 18113336410119798133 15309172 13 18336549403730070153 15342168 16 18263652933992184349 16945 1 18338517443501959942 1813 80 17914629254475940542 18175812 5 17822014207223054279 18186145 218 18342461447424126164 19049666 15 17678167196937101453 19422 9 17917710201857340887 200 152 18200583710361859365 204376 136 18192995039699473072 20510252 161 17333653177110504296 20645477 70 18335974290582130695 20671657 1 18411706521331489772 20715346 28 17894351102815689261 21061003 4 18191876625661631839 21501502 16 18194958763208318678 21639500 275 18411973684997336645 22112679 90 17274818030677190473 2255824 54 18341615897587030982 2334 1 18266739271393861534 23402539 116 18127125265511953830 23526113 38 17610044690759097599 23557571 272 17023194790829590847 23598291 2 18060135410602334381 25 1 18339924917243925940 2748010 2 18263656202145343538 3060560 45 18338508647298395783 3286 77 18261115123457230799 350125 39 17545045261028630360 474 4 18342176695456154857 495365 180 18265028311490493701 6049 1 17894353246088928725 633830 44 18130522876357877149 7364860 26 18413670214844512816 77492 1 17703790314700231361 81228 2 17541941330896777690 8272917 22 18269844121106904573 84936 182 18131063874448963232 9981440 41 16768137994342023912 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 321.18 6.25 2.66 0.98 2.58 0.73 0 -1.15 0 -3.2 0 0.99 -0.11 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 688.868 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 176 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 10 -0.15 11 0.49 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 0.48 17 0.15 18 0.15 19 0.15 2 -0.62 23 0.15 24 0.15 25 0.15 3 -0.56 6 -0.15 7 0.07 8 0.17 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 4 1 2 acceptor 1 3 acceptor 6 2 4 6 7 8 11 rings 6 5 9 10 13 14 15 rings 16 0 0 0 0 0 0 0 1 1