621572 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 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 7 8 8 8 9 11 13 14 14 15 15 16 17 18 18 19 19 19 20 20 20 9 15 11 17 10 19 12 20 13 18 32 9 10 13 10 11 14 12 12 16 17 21 16 18 22 23 24 25 26 27 28 29 30 31 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 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 1.8905 -2.8033 -1.4921 -0.0533 1.076 4.396 0.2245 -2.1094 0.5827 -1.1206 -1.7135 -0.3871 1.2891 -3.5274 2.8906 2.6722 -3.8963 4.2677 -1.7354 -0.451 -4.1979 3.479 -4.8476 5.0399 4.4579 -2.6903 -0.9326 -1.7938 0.2086 -1.4766 -0.3595 3.7283 0.8433 1.8505 -2.5763 2.7483 -3.0992 1.6328 -0.895 -0.2819 0.4382 -1.2785 1.0342 1.4423 -1.9085 -0.2511 -0.1106 -1.4174 1.0628 0.4533 -3.3719 3.6846 -1.0839 -2.1384 1.5739 -0.2506 0.7055 -3.0887 -3.2688 -4.4189 4.5543 4.0185 3.2623 2.2677 0.2647 0.1574 -0.4179 0.4378 -0.3538 -0.4385 -0.0792 -0.116 0.135 -0.2079 0.0976 0.2292 -0.1703 -0.1886 0.1786 -0.0244 -0.0171 0.3353 0.7385 -0.5607 -0.3467 -0.0854 0.0057 0.0093 1.3837 1.1919 1.4757 0.4286 -0.4914 -0.3801 -1.5672 -0.1267 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00097C0400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 63.5029 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.905 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17474949204477921046 10493431 412 18341901792095781897 10498660 4 18410579517628705764 10608611 8 18122622747604217188 10616163 171 18339081596215328030 10967382 1 18411698759787431235 1100329 8 18267026244155532065 11132069 177 18341324552828254248 11578080 2 13683815278874623377 11680986 33 18052247698620362609 12403814 3 17748819726572768221 13027679 85 18269555103740575105 13132413 78 18339926033835053428 13140716 1 18268146646229877520 13380535 76 18412540990053072142 14223421 5 18050849922693004820 14790565 3 18339654364490966033 15042514 8 18409165536948515522 15196674 1 18412543176254352559 15536298 74 18129097827551856494 16945 1 18411421678551753826 193761 8 17906731754221133793 19591789 44 18411981372919919315 20510252 161 18270960116096898713 20588541 1 18413106156172201315 20715895 44 17755847633299962869 20739085 24 17977699453248165433 21029758 27 18262243317124905925 21267235 1 18340494369598439814 21501502 16 17981888540540593424 2334 1 18123747827219597168 23366157 5 17972044639266334546 23402539 116 18343007887723533461 23419403 2 16039344243963866977 23557571 272 18270976751079872254 23558518 356 17904768769288342801 23559900 14 18272090509604798692 238 59 15950736358080646708 2748010 2 18125148592053471392 335352 9 18195808470906040086 34934 24 18410004451029028362 350125 39 18049730916699211233 4340502 62 16950286178875768059 44154327 71 18410014316875057316 5104073 3 18339359669287518059 58051976 378 18196647393940731284 589210 1 17906451383008878681 7364860 26 18127691518094778622 9709674 26 18342460326765073374 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 376.37 6.04 3.85 0.68 3.17 0.22 -0.01 -1.71 -0.02 -0.94 0.12 -0.01 0.04 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 835.236 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 4 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.16 10 0.08 11 0.14 12 0.08 13 0.47 14 -0.15 15 -0.06 16 -0.14 17 -0.01 18 0.42 19 0.28 2 -0.28 20 0.28 21 0.15 22 0.15 23 0.15 3 -0.36 32 0.4 4 -0.36 5 -0.57 6 -0.68 7 0.09 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 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 acceptor 1 6 acceptor 1 6 donor 5 2 8 11 14 17 rings 6 1 7 9 13 15 16 rings 6 7 8 9 10 11 12 rings 20 0 0 0 0 0 0 0 1 1