107930 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 17 8 7 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 20 42 4 11 14 5 6 23 7 8 24 9 25 26 10 15 13 16 10 27 28 17 12 29 30 13 31 32 18 33 34 35 19 36 20 37 21 38 22 39 21 40 22 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 4 3 6 5 23 2 1 5 4 8 7 24 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 37 38 39 40 41 42 5.0825 2.5515 -0.2942 -0.7824 -0.5734 -2.2358 -1.6753 0.8463 -2.7008 -2.6656 1.1639 1.789 1.9591 -1.0064 -1.7123 1.0848 -3.6258 3.2594 -2.6819 2.3819 -3.6333 3.4686 -0.2041 -0.6272 -2.9158 -2.3067 -3.7212 -2.0645 1.6397 1.4253 2.7731 1.2256 -2.0648 -0.9364 -0.6118 -0.9718 0.2553 -4.3841 4.1138 -2.6903 -4.386 1.6817 1.5826 3.0259 -3.0425 -1.7118 -0.5641 -1.802 0.496 -0.0023 -0.4484 0.5646 -3.1211 -2.2313 -0.8037 -3.6511 1.4248 1.2774 1.5865 -0.2876 2.4263 1.7739 2.5122 0.9958 -1.4545 -0.991 -2.123 -2.5444 -0.5541 -0.1074 -2.9179 -4.1643 -2.6511 -2.2576 -3.8021 -3.0757 -4.6537 1.3782 1.9016 1.6577 -0.906 3.141 3.2946 3.4113 -0.257 -0.9889 -0.2477 -0.6758 0.369 -1.1806 0.3963 0.1996 -1.7062 -0.5981 -0.0833 1.0013 0.5378 0.8732 1.454 -0.3368 -0.5582 0.398 1.4946 -0.4759 0.4838 -0.099 -1.5773 1.3786 -0.3823 -1.9853 -2.0931 -2.5312 -1.0522 0.1395 1.2483 1.9405 0.6428 1.8001 1.077 2.2493 -0.6591 -1.3342 0.6668 2.3122 0.51 -1.1903 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001A59A00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 70.8542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.484 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 13697020517736876694 10382601 240 18115590323162628504 11582403 64 15795061175807598799 11640471 11 17987235521705957681 11725454 13 16445284834708270679 12173636 292 18339921631509282389 12403259 327 16588312631074589881 12553582 1 17543909010023868114 12592029 89 18338520712462715353 12788726 201 18269263741675594835 13009979 54 17913752947661010011 13027679 85 17184756230002920695 13134695 92 17326619094405441463 13140716 1 18266454304645779850 13583140 156 17022891397970260720 13965767 371 17835776631027605960 14178342 30 18196913522809636275 14713325 29 18192163804782627906 14790565 3 18264780861566520372 14955137 171 17836100978268215954 15279307 12 18200026236154130247 15420108 30 16403394322200752008 15490181 8 18411700980280774666 15534591 1 18341899605645931714 16752209 62 18200019767638145863 16945 1 18119511387490620359 1813 80 17405152828779043174 20510252 161 17686900922728531306 20645476 183 18411979169876100701 20739085 24 18045788884067047640 20775438 99 15608170982481476126 21524375 3 18272093751582641513 2255824 54 18051978013133798027 22907989 373 17904498633135784564 23184049 59 18122341268247896530 23419403 2 13845050121235891831 23558518 356 18411142462876027670 23559900 14 17846776309262344624 23598291 2 18056184779181438975 238 59 17465053298762502015 283562 15 17974569405668527706 3091708 16 8977923095583814098 350125 39 18263652938075570328 352729 6 18265891548076688710 474 4 18265893553915599747 5048184 11 18412265016982176264 53917941 68 18339074995114403168 6034566 193 18115319980599289732 6992083 37 17838044906393736683 8272917 22 18122348978131131969 84936 182 18129371623116707376 9981440 41 18269257110425347754 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 443.77 6.74 4.08 1.25 3.59 2.48 -0.01 -6.06 0.71 -0.19 -0.46 -0.85 -0.09 -1.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 962.625 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 241.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.14 11 0.27 12 0.14 13 -0.14 14 0.27 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.18 3 -0.81 36 0.15 37 0.15 38 0.15 39 0.15 4 0.27 40 0.15 41 0.15 42 0.45 5 0.29 7 -0.14 8 -0.14 9 0.14 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 6 1 2 donor 1 3 cation 6 4 5 6 7 9 10 rings 6 7 10 15 17 19 21 rings 6 8 13 16 18 20 22 rings 7 3 4 5 8 11 12 13 rings 22 2 2 0 0 0 0 0 1 9