5288574 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 16 8 8 8 8 8 7 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 5 -1 1 1 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 8 9 12 35 15 36 15 18 18 9 10 22 10 13 14 11 19 15 20 12 18 21 16 17 23 24 25 26 27 28 29 30 31 32 33 34 1 1 1 1 1 1 2 1 2 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 1 1 9 1 7 11 19 1 1 10 7 15 8 20 2 1 11 9 18 12 21 2 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 -0.3808 1.2315 -3.4519 -3.1377 3.0559 2.6228 -0.622 -2.0324 0.4098 -1.6613 1.5373 2.2017 -2.7456 -2.8316 -2.8127 2.8159 3.2982 2.5029 0.7822 -1.2664 1.1288 -1.029 -2.8993 -2.1818 -3.7332 -2.3544 -2.9678 -3.8352 3.1274 2.1005 3.7131 3.732 4.1071 2.8784 1.6883 -4.2112 1.9757 -2.3361 -1.3391 -1.7292 1.3849 2.045 -0.6613 1.2276 0.3811 -0.2308 0.097 -1.2921 1.9091 1.4105 -1.1754 -1.4163 -1.5466 1.2961 0.4691 -0.3361 0.1137 -0.7313 2.9778 1.8127 1.4651 0.9402 2.4732 0.9803 -2.4549 -1.2028 -0.809 -2.546 -0.8122 -1.5134 -3.1901 -1.9555 0.2752 -0.2294 -1.3334 0.8903 0.9721 -1.1719 0.643 0.0294 0.6726 -0.2965 -0.3153 -0.1238 -1.1385 1.3274 -0.1494 1.2769 -1.1666 -0.1621 1.6982 -1.3169 -1.3373 1.5761 -0.9481 -2.0736 -1.3056 2.1939 1.5629 1.2331 1.4528 2.0758 1.4165 -1.0454 -1.1029 -2.1784 -0.1427 -1.2576 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050B27E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.472 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.09 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18410016507150077644 10922523 26 18262519174020525989 12553582 1 18123193398607956554 12932764 1 18114188475453689528 13140716 1 18339924818269384737 13296908 3 17989203716091349710 13380535 21 18340219526225255649 14115302 16 17987519212737989561 14178342 30 18198614432832676378 14223421 5 18411138086182520529 14614273 12 18334849541747843165 14965852 173 18341055103364183858 15279308 100 18118400644359854772 16945 1 18124313800756148352 18186145 218 18335423426276296424 20525323 117 18342454876419438937 20645477 70 18342170090113023399 21069387 34 16772090441884803373 21501502 16 18411983554868917769 21524375 3 18119815965639962548 2255824 54 18260556610605998186 22802520 49 18340771446633894049 23184049 29 18338231566294456384 2334 1 18411138064707710121 23419403 2 16544052735733682808 23552423 10 18408043987436939416 23557571 272 18272356573157378089 23559900 14 18127683834709451018 23598291 2 18341061713292693293 2748010 2 18411698781278117940 2871803 45 18338232768885539719 3082319 5 18411139138507562981 312423 11 18411428314445252079 3248919 1 17988072297051227049 58051976 100 18339085887093183855 58051976 378 18265331892489355460 7364860 26 18273216366076671656 74978 22 18265333915091994961 7832392 63 18264774267979253164 9709674 26 18410851062234962919 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339.95 6.16 2.57 1.24 0.16 0.06 0 -1.1 0.56 -0.01 0.26 0.06 0.03 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 678.85 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 7 6 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.46 10 0.33 11 -0.11 12 0.28 15 0.66 18 0.91 2 -0.68 22 0.36 3 -0.65 35 0.4 36 0.5 4 -0.57 5 -0.9 6 -0.9 7 -0.9 8 0.23 9 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 3 12 16 17 hydrophobe 3 3 4 15 anion 3 5 6 18 anion 3 8 13 14 hydrophobe 5 1 7 8 9 10 rings 18 3 3 0 0 0 0 0 1 1