10156 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 15 26 19 27 20 28 21 24 51 22 8 22 34 9 11 29 10 30 31 12 32 33 14 17 13 16 14 15 18 19 20 35 21 36 23 37 20 24 25 24 38 39 40 41 42 43 44 45 46 47 48 49 50 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 8 7 9 11 29 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 0.5814 3.3145 4.6104 -4.7573 -5.2871 -0.3203 -0.1588 -1.0751 -0.404 0.3216 -1.7896 1.1151 0.4485 -1.042 1.198 2.5157 -3.0351 -1.6011 2.5918 3.249 -3.9637 0.1363 -2.9932 -4.0394 1.1348 0.3295 3.6508 5.2693 -1.8211 -1.1729 0.3041 -0.4018 0.9727 0.3036 3.0387 -3.4558 -0.9559 -3.1611 1.2289 2.1085 0.8047 -0.3477 -0.1457 1.2648 2.7462 4.2719 4.2196 4.9759 5.0394 6.3477 -5.2093 -2.0343 -2.01 -0.5001 -0.2284 -2.1376 4.602 2.2803 2.0163 2.2251 1.0369 0.684 0.2137 -0.5631 -0.5574 -1.3053 0.2235 0.7395 -1.7477 -1.2876 -0.526 -0.3639 3.5555 -2.0952 -1.5524 3.5462 -1.3718 -3.3471 0.505 2.8224 2.5509 3.0617 0.3861 1.4113 1.497 0.8207 1.714 -2.5966 -2.9757 4.5521 3.2212 2.8662 -0.5244 -2.0851 -1.0297 -3.9422 -3.3577 -3.7914 1.5026 0.3902 0.3906 -2.9063 -1.3245 -1.2043 0.7151 -1.5099 0.4447 -0.5724 -0.5814 0.51 1.886 2.5272 0.2669 1.5489 0.5794 0.5239 -0.3471 1.5823 -0.2411 0.8166 -0.3009 0.6626 -0.5808 -1.025 0.9292 0.3007 -2.1514 -2.56 -0.8421 -0.0526 0.4512 2.5998 1.8156 3.036 3.3275 -1.0334 2.3258 -0.4878 1.0497 1.549 -2.5696 -1.7742 -2.9421 -2.4183 -3.239 -3.0143 -0.6815 0.0591 -1.6634 0.2895 -1.1166 0.0864 1.0353 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000027AC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 125.2137 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.774 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11488393 25 17755038710494912601 11578080 2 13972036833500846545 11582403 64 15893539918112322256 12236239 1 16443336572802212883 12403259 226 18270680836149240778 13134695 92 17988638636203155219 13140716 1 17272018554220230778 133893 2 17898877861160310841 13544653 18 18131632266304815427 13681431 1 18337965600397393329 140371 6 18338807809271905339 15664445 248 18260547848582421536 16945 1 18263639567736779226 17357779 13 18271795818259207899 17492 54 18188219817882218668 17980427 23 18343311387393206401 1813 80 18336557066030724425 20600515 1 18339656597799295003 21033648 29 18059840797278409243 21285901 2 18270388391598774439 23402539 116 18336820909871370147 23419403 2 18198885046142913897 23557571 272 18263915571036190400 23559900 14 18191013702914206075 3298306 158 17612041764399847100 46194498 28 18116431638731974239 6669772 16 17618230945348953324 6913067 236 18270943701253892410 81228 2 18123775074740049611 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 536.03 7.77 4.14 1.99 0.96 4.09 0.17 -5.94 0.6 -0.63 2.05 -0.46 0.66 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1149.525 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 292.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 9 17 5 18 6 15 23 10 14 2 21 13 12 24 11 19 22 4 8 16 20 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.36 10 0.14 11 -0.14 12 -0.14 13 0.03 14 -0.03 15 0.08 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.54 22 0.57 23 -0.15 24 0.09 25 0.06 26 0.28 27 0.28 28 0.28 3 -0.36 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.53 51 0.45 6 -0.57 7 -0.73 8 0.44 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 12 13 15 16 19 20 rings 7 11 14 17 18 21 23 24 rings 7 8 9 10 11 12 13 14 rings 28 1 0 1 0 0 0 0 1 10