1901377 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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 12 12 13 14 14 15 15 16 16 17 18 18 13 17 10 8 11 8 9 10 10 11 22 8 11 12 14 19 20 13 21 15 18 23 16 24 17 25 26 27 28 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 7 8 11 12 21 13 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 -3.6608 3.2954 1.116 -1.5389 2.1229 0.7429 -0.2919 1.0302 3.4605 2.0232 -0.4537 -1.3905 -2.717 4.0619 -3.3644 -4.6805 -4.9714 5.2164 3.3671 4.0953 -1.3139 0.6777 3.5316 -2.9333 -5.3785 -5.8906 5.603 5.7979 0.234 -2.3842 2.2336 -1.6317 0.1228 -1.7795 0.3688 1.0148 0.6894 -1.277 -1.0889 1.1373 0.6432 1.0335 0.4431 -0.0629 -0.2239 0.5276 1.6144 0.0273 2.2143 -2.7867 1.7448 0.643 -0.2973 -0.5889 0.8208 -0.1749 1.2871 0.2647 0.5413 -0.1942 0.4158 0.0452 0.1722 0.3941 0.63 0.2462 -0.0113 0.1353 -0.0704 -0.6919 -1.2563 -1.0521 0.2847 -1.1402 1.2116 1.2258 0.265 -0.076 -1.3205 -2.2295 -1.8454 0.7205 -2.1102 -0.554 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 001D034100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 47.8567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18333448776882255657 10980938 120 18411976936392977386 11471102 20 18411131429030762491 11796584 16 14333136264419606076 12236239 1 17561366197383638793 12553582 1 18272364269781256073 12616999 72 18334012787723941906 12644460 14 18334580118343721026 13140716 1 18124306362041889560 13583140 156 16805325521681329337 13760787 5 18410856516938133911 13862211 1 18341608218116875434 14576447 43 18201424926624458303 14911166 2 18342177795189198660 14993402 34 18342175578706440488 15196674 1 18339077090899700865 16945 1 18412819205107069561 18186145 218 17917422151080283433 19026448 4 17022905614290872171 19784866 140 18131360669968994564 19784866 240 14476699494059696028 200 152 18202271503886956733 20602899 9 16558756744913022430 20645477 70 18335415716810461315 21267235 1 18340492166702327098 231179 274 17748824124930424476 23402539 116 17704077278281461345 23402655 69 18342168934967001261 23557571 272 16950282888498549357 23559900 14 16805888381630425938 25147074 1 18198069071160358472 2748010 2 18123458385036516748 296302 2 17240198829150433533 3071541 37 18335138674761960206 312423 11 18268998583178927898 34797466 226 16443644444531561743 3545911 37 18261396663006215318 3759504 43 17822014262963080066 4990 188 17632866317166339060 5104073 3 18339077086657566481 537710 114 18411699876895809064 81539 233 18040150712867341474 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.43 10.06 1.9 1.05 1.08 0.72 -0.1 -0.77 -2.23 -1.96 0.16 0.46 -0.17 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 736.03 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 205.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 5 6 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 26 1 -0.08 10 0.5 11 0.62 12 -0.11 13 -0.01 14 -0.29 15 -0.15 16 -0.15 17 -0.11 18 -0.3 2 -0.38 21 0.15 22 0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 anion 5 1 13 15 16 17 rings 6 5 6 7 8 10 11 rings 18 0 0 0 1 1 0 0 1 3