28866855 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 8 8 7 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 15 16 16 17 17 18 18 19 20 20 20 15 20 14 8 14 26 7 30 31 6 7 9 12 21 22 10 10 11 11 23 24 25 27 28 29 14 15 16 17 18 32 19 33 19 34 35 36 37 38 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 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 33 34 35 36 37 38 -3.1782 -0.8377 -0.0696 3.8367 4.1105 5.5984 3.2856 1.3381 3.5492 1.8994 2.163 6.119 -2.4331 -1.0552 -3.4487 -2.7311 -4.7623 -4.0448 -5.0605 -4.2786 5.934 6.0669 4.1775 1.3143 1.7388 -0.3674 5.8381 7.2117 5.7319 3.2198 4.8347 -1.982 -5.603 -4.279 -6.0835 -3.8817 -5.0149 -4.7272 -1.909 -1.2929 0.8096 -1.9567 0.3467 0.2108 -0.7172 0.6538 1.5642 -0.5636 1.7178 -0.5688 0.3169 -0.1308 -0.5851 1.6674 -0.1365 2.1162 1.2142 -2.7569 -0.2569 1.2036 2.4025 -1.4241 2.6717 1.7193 -0.0755 -0.626 -1.5914 -2.7143 -2.0973 2.3997 -0.7769 3.1661 1.5644 -3.772 -2.7888 -2.4896 0.3339 -0.6857 0.0183 -0.8026 -0.0449 -0.0589 -0.4099 -0.0043 0.3404 -0.3896 0.3607 1.1446 -0.161 -0.3095 0.156 -0.3417 0.2923 -0.2054 0.1116 0.6557 -0.9922 -0.0582 0.6299 -0.6826 0.6636 0.3603 2.0816 1.1089 1.1788 -1.0654 -0.8604 -0.6283 0.5358 -0.3551 0.2153 0.7624 -0.1547 1.6186 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01B8792700000005 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 82.3389 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.604 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18338785788995704096 10912923 1 17676487267966426392 11089746 13 16487245578589974432 11315181 36 18040997370842792109 11405975 8 18410293614050167537 12107183 9 17758108203114398712 12236239 1 17240485805605892516 12507557 5 18060700606333028129 12507560 40 18342174522165636665 12616971 3 16660651764423508303 13167823 11 18261390078810801226 13533116 47 16128097742055701878 13583140 156 18131629014993181013 13675066 3 18201718474548444332 14341114 176 18411708659718885397 14420673 8 18336265626872889786 15042514 8 18262246633620211627 15196674 1 18411138082109346156 15788980 27 17967253096166789896 17844677 252 18337117850994074289 1813 80 17022627463576774692 200 152 17489866025407170789 20645477 56 18335421240776558125 20645477 70 17703512078065533166 21033648 29 17631999893102578528 21065198 57 18411702084308584573 21065199 12 18340769337799605585 21065201 7 18261107474115201977 21267235 1 18410864277717132532 21279426 13 18053385405239288893 21421861 104 17751632149026724386 220451 1 17894352159889119810 221490 88 18339647844576850344 23402539 116 18259980487518310348 23559900 14 18412543202008481584 26918003 58 18343300366316960960 3004659 81 18262242123730354030 3421961 26 18057044606424126206 3545911 37 18413109450454646581 4073 2 18187651331763120314 42 15 18408604772874718508 4214541 1 18410012139326683601 5104073 3 18340485659657926472 542803 24 17530687606238120940 5924683 9 18342454902616945887 59755656 520 16443066088952462881 67856867 119 18115313409362760300 7495541 125 18336265734378668064 77779 3 18410577300966638365 9709674 26 18410580625382277143 9995097 60 18272651242616422036 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 389.89 13.66 2.24 0.79 6.63 0.71 -0.05 1.17 -2.38 -2.41 -0.14 0.43 0.15 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 831.329 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 216.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 13 9 16 8 14 17 12 6 7 10 1 4 11 2 15 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 10 -0.15 11 -0.15 13 0.09 14 0.54 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.28 23 0.15 24 0.15 25 0.15 26 0.37 3 -0.55 30 0.4 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.9 5 -0.14 6 0.14 7 0.1 8 0.12 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 13 15 16 17 18 19 rings 6 5 7 8 9 10 11 rings 20 0 0 0 0 0 0 0 1 2