160020 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 43 44 45 46 47 48 7 7 6 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 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 9 9 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 18 19 19 19 20 20 21 21 22 4 10 12 3 13 33 4 6 23 5 7 8 11 24 25 10 17 11 26 27 14 15 16 28 21 29 30 13 31 32 34 35 17 22 18 36 37 19 38 39 40 20 41 42 20 43 44 45 46 22 47 48 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 3 2 4 6 23 3 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 43 44 45 46 47 48 -2.1788 -4.8278 -3.9765 -2.5565 -1.4437 -4.0657 -0.3159 -1.5481 3.4359 -0.8063 -3.0001 -3.1479 -4.6019 1.9343 3.9451 3.872 1.0785 5.4582 5.3855 5.8883 0.0468 1.4244 -4.2902 -5.0658 -3.9085 -0.8833 -1.2185 3.922 -3.1923 -3.1055 -2.9162 -2.9965 -4.6031 -5.2818 -4.8612 3.6857 3.4617 3.384 3.5612 1.4681 5.9604 5.7799 5.6563 5.8835 5.5004 6.9813 -0.3436 2.0936 -1.0959 -0.3386 0.6362 0.2084 1.0095 2.053 0.137 2.4936 -0.5469 -1.1819 2.9835 -2.1602 -1.6842 -0.7648 0.1641 0.2073 0.3411 0.3698 0.4128 1.11 -2.2934 -2.0604 0.6978 2.4692 2.0222 2.9727 2.8031 -1.5328 3.0506 3.9975 -2.9626 -2.5269 -0.3446 -2.3965 -1.6798 -0.422 1.142 1.1883 -0.3486 1.3551 -0.6046 0.932 1.0051 -0.5591 2.1357 1.1826 -3.3058 -2.9172 0.1001 -0.4731 0.2207 0.1692 0.1159 -0.3857 0.0946 0.0247 -0.0274 0.0851 0.2454 -0.0974 0.0852 0.0129 1.2387 -1.2958 0.0515 1.1933 -1.3307 -0.0699 0.0367 0.0059 1.2716 -0.2156 -1.4723 0.7519 -0.9748 -0.0582 1.3243 -0.1569 0.6104 -1.1194 -1.4683 -0.3949 1.1515 2.1291 1.3577 -1.3537 -2.1892 0.0497 1.2347 2.0773 -2.2121 -1.434 -0.0412 -0.1002 0.0226 -0.0284 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002711400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 35.3117 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18269535210090383946 10411042 1 17906171003587270091 10498660 4 18412264995728781888 10670039 82 18334869290434738596 10906281 52 18336842926559551059 11488393 25 17273154409502862086 11578080 2 14044646344069423729 12107183 9 17684919212102008866 12173636 292 18195523693231406013 12236239 1 17821725048839981938 12390115 104 18129393609265343937 12403259 415 18060415846265349448 12403814 3 17458340832146813311 12596602 18 17240482541657445472 12788726 201 18334290994062255643 12916748 109 18411704305091474266 12969540 114 17346872347602031854 13140716 1 18120937471262368827 13402501 40 18130498747569374776 14739800 52 18192424393971973976 15183329 4 18336562517230745446 15196674 1 18410573942376130850 16087824 20 18411979149725149133 17349148 13 17894917342613585790 17980427 23 17967821547941766973 19377110 9 18113905948283786481 20510252 161 18343584023073618307 20511986 3 17895177918464232316 20645477 70 16630538297930191326 21033648 29 17489293188264974440 21033650 10 18193021277965550692 21065198 48 18113893850046722090 21236236 1 18412263930238938065 21267235 1 18339368577836049267 22122407 14 15864079770913574516 22393880 68 18269562641550689262 2297311 6 18271254892581634341 23227448 37 18201151178351993764 23366157 5 17898856742684992058 23402539 116 18410004472577951942 23557571 272 18272101490844346124 23559900 14 17911515398533248214 245318 6 17026020711770478748 283562 15 18411419514516263811 2916195 48 18201712994782189200 341906 21 18409444783106029944 34797466 226 17917158294428692748 34934 24 18337103472028668499 350125 39 18410857698001828161 469060 322 18264791968008595961 474 4 17458354048019730100 5104073 3 18337393716890956419 5486654 2 18410576218782800231 67856867 119 18263358093172070666 7808743 9 18337953389779334848 9709674 26 18269839718386105415 9981440 41 18260552207853531707 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 442.79 12.14 2.6 0.93 10.86 0.55 -0.04 3.01 -0.59 -3.36 0.03 1.3 0.11 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 972.519 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 235.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 3 7 5 8 2 9 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 0.05 10 -0.15 12 0.26 13 0.27 14 -0.14 17 -0.15 2 -0.9 21 -0.15 22 -0.15 3 0.45 33 0.36 4 -0.33 40 0.15 47 0.15 48 0.15 5 -0.18 8 0.18 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 cation 1 2 cation 1 2 donor 5 1 4 5 7 10 rings 6 1 2 3 4 12 13 rings 6 3 4 5 6 8 11 rings 6 7 10 14 17 21 22 rings 6 9 15 16 18 19 20 rings 22 1 0 1 0 0 0 0 1 1