1369 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 16 8 8 8 7 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 2 5 5 5 6 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 2 3 4 9 33 8 16 26 7 8 9 10 11 12 13 14 22 15 23 14 24 15 25 27 28 17 18 19 29 20 30 21 31 21 32 34 1 2 2 1 1 1 1 1 2 1 1 1 1 2 2 2 1 2 1 1 1 1 1 1 1 2 1 1 1 2 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 26 27 28 29 30 31 32 33 34 -0.8066 -0.3782 -1.5903 0.3672 0.8857 -1.5231 -2.5179 -0.1924 -1.8886 -2.1524 -3.8487 0.1528 -3.2157 -0.8253 -4.1938 2.2565 3.1911 2.6923 4.5517 4.0529 4.9826 -2.9006 -4.6299 1.1654 -3.5492 0.7025 -0.5579 -5.2274 2.8704 1.9916 5.2757 4.3883 -1.1183 6.0418 -2.2923 -2.4218 -3.4672 -1.9268 -0.1021 0.4399 1.444 0.809 -0.9038 2.7877 1.0748 2.1489 -1.2524 3.1364 -0.265 0.0148 -0.7368 0.8839 -0.6201 1.0004 0.2484 3.5759 1.8297 2.4638 -2.275 -0.822 4.1786 -0.5362 -1.4182 1.4613 -1.2059 1.6715 -2.5914 0.338 -0.0622 1.5062 -0.3959 -0.8315 0.4181 0.0659 -0.008 0.3206 -0.1171 0.1753 -0.2625 0.4999 -0.3695 0.4274 -0.442 0.1312 0.8484 -0.8726 0.564 -1.157 -0.4386 0.1249 -0.3232 0.7364 -0.5128 1.1105 0.5758 -0.637 1.6326 -1.4696 1.1229 -1.9423 2.1353 -0.6612 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000055900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 93.3287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 45.752 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18199723931461676434 10411042 1 18051691350063830335 10616163 171 18411141359401735590 10693767 8 17915435364245821303 10759866 29 18187087252227869118 10967382 1 18340200899241931297 1100329 8 18339924922029321825 11578080 2 17057238062362931627 11680986 33 17981599682852639705 12173636 292 18339637833029448908 12236239 1 18113335298023799424 12403814 3 17676203563632774661 12553582 1 18340483490599123411 12788726 201 18342469127021297752 13140716 1 18197499730395716979 13538477 17 18334856151855232486 13583140 156 17095815364205554096 13862211 1 18341325678320870695 14115302 16 18261678163805581444 14787075 74 17968381264038470003 14790565 3 18340498772526039569 15042514 8 18410577326889806251 16752209 62 18410847737835135472 16945 1 18342736351564921995 17492 54 18335695074863621861 17492 89 18337110038654655098 19591789 44 18338516460445027203 200 152 18260547822892050428 20028762 73 17916022563669452735 20510252 161 18272370823985726536 20645476 183 18186523232352850503 20715895 44 17900248711668476621 20775438 99 16689875912182055703 20871999 31 18411982485406425285 20905425 154 18055912100213503735 21029758 27 18335425715974088489 21267235 1 18410019839886300362 21524375 3 18335139730896452370 2334 1 17764019568910327459 23366157 5 17756995505958590123 23402539 116 18342449335642640932 23557571 272 18131635591174147888 23558518 356 18049731711057242505 23559900 14 18343300397167897296 3084891 72 18412541007248713647 3178227 256 18336840775176354243 335352 9 18340764936418132487 350125 39 18052263890467473414 43471831 8 18193834847375991331 559249 180 18263359193047474290 59755656 215 18198343948692775694 67856867 119 18261670493632735756 70251023 43 17618504723543932602 90525 40 18336828576414399568 9709674 26 18343028770282138886 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 413.43 7.98 3.24 0.94 7.06 0.43 -0.03 -0.54 1.43 -2.5 -0.31 0.5 0.14 -0.72 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 905.034 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 222.7 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 32 1 1.49 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.5 34 0.15 4 -0.65 5 -0.6 8 0.1 9 -0.01 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 4 1 2 3 4 anion 6 16 17 18 19 20 21 rings 6 6 7 8 10 12 14 rings 6 6 7 9 11 13 15 rings 21 0 0 0 0 0 0 0 1 1