10614 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 2 3 4 20 5 8 6 9 7 10 11 21 12 22 13 23 14 24 15 25 16 26 17 27 18 28 19 29 17 30 18 31 19 32 33 34 35 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 2 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 33 34 35 0.0318 1.4788 -0.8165 -0.6681 2.4369 -0.8472 -1.6407 1.874 -1.4924 -0.2789 3.7901 -1.6125 -2.2729 3.227 -2.2579 -0.9108 4.1851 -2.3179 -1.9078 0.0209 2.1453 -0.2984 -1.9312 1.1605 -1.452 0.4804 4.5361 -1.6584 -3.0499 3.5349 -2.8036 -0.6294 5.2386 -2.9127 -2.4008 -0.0033 -0.0863 -1.2402 1.325 0.4615 -2.2881 1.7935 -0.7112 -1.2229 1.9626 0.3842 -3.4048 2.992 -0.7886 -2.3394 3.1613 -0.2407 -3.4305 3.676 -0.0013 0.9544 -2.2762 1.2654 -1.1365 -0.4012 1.5831 0.8116 -4.2548 3.3923 -1.272 -2.3618 3.6924 -0.2998 -4.3005 4.6087 0.6524 0.3001 0.2804 0.2859 1.1531 1.1604 1.1274 -0.8827 -0.9098 -0.8609 0.8235 0.8243 0.7965 -1.2123 -1.2457 -1.1917 -0.3592 -0.3787 -0.363 1.7563 2.0768 2.0964 2.0297 -1.5805 -1.6145 -1.5337 1.4872 1.4989 1.4412 -2.1349 -2.1846 -2.0964 -0.6165 -0.641 -0.6212 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000297600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.8874 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1 1 17616816526602060724 10165383 225 17835546846040811228 11101153 10 15601467624779681415 11322862 65 18198072390811251998 11578080 2 16414333728009407267 116883 192 18341613775582919559 121448 382 18124288563475823117 12532896 13 18268145349286676384 12553582 1 18049460415185158914 12707595 3 17829326144110825218 12730499 353 17618513082135775193 12788726 201 18409439302094640650 13004483 165 18267855258769574538 13134695 92 17691668400619446815 13140716 1 18266459995403139289 13149001 5 17830421197904965655 13681431 1 17834113430421804543 14022347 108 18335706104002677427 14955137 171 17115513394527671672 15309172 13 18049730619983146584 15490181 7 18050001099716303281 15842332 3 17894347766422451706 16945 1 18343017787454325979 17357779 13 18129648845948856406 17539 30 18412819209449496734 1813 80 17982754148429024246 19591789 44 18051134692126084707 20600515 1 17683769431839435472 20711985 344 18410287025697007354 21041028 32 18121791792097642579 21285901 2 18131630097436067399 21304303 282 17759756495788390268 21524375 3 18049446932992114322 22112679 90 18120682341504099760 23114952 82 17324351295875664543 23419403 2 17401999824556834917 23557571 272 18267011924961173540 23558518 356 18334576871728285584 23559900 14 18045195354310346242 238 59 17399222058911298669 25 1 17698446520770086904 2748010 2 18053647355162484443 350125 39 18049443643158214755 3729539 64 17188437979344011254 458136 41 17691422810205679809 633830 44 17413029786046951920 6442390 28 18196100936667274201 7364860 26 17257650547946620475 81228 2 18410574015232059737 84936 31 17118878990581706211 9925002 15 18263663903148637437 9981440 41 16697464509581694624 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 391.01 5.01 4.82 1.34 6.78 0.77 -0.06 -0.75 -0.26 -6.56 -0.33 0 -0.04 0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 860.891 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 34 1 0.43 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.14 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.14 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.14 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 3 6 2 5 8 11 14 17 rings 6 3 6 9 12 15 18 rings 6 4 7 10 13 16 19 rings 19 0 0 0 0 0 0 0 1 1