69982815 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 8 8 8 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 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 13 14 15 15 15 16 9 26 13 27 14 28 5 6 8 10 11 7 17 9 15 12 18 12 14 19 13 20 21 16 16 22 23 24 25 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 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 -4.7543 3.406 3.7664 -0.6187 0.8228 -1.4153 -2.8051 -1.2123 -3.3985 1.6089 1.4268 -2.6021 2.8166 2.9989 -3.6428 3.6027 -0.982 -0.6341 1.1693 0.8456 -3.0515 -4.2648 -4.289 -3.0335 4.6859 -4.9808 2.7151 3.1867 -0.554 2.4768 -2.1872 -0.1986 -0.0812 0.8854 0.772 -1.3963 -0.4257 -1.2047 1.1559 -1.5099 1.2695 -1.0911 1.943 0.146 1.8202 -2.2566 -2.1763 2.0442 -2.4465 1.6896 2.2463 2.8105 0.2345 -1.4511 3.143 -2.9573 0.1593 0.4452 -0.504 0.0637 0.0318 -0.3049 -0.2747 0.4626 0.1242 -0.2239 0.2567 0.4929 0.226 -0.2547 -0.6708 -0.0295 -0.6513 0.7886 -0.4342 0.4909 0.8122 -1.5356 0.1596 -0.9461 -0.0535 0.4589 0.6027 -0.6338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042BDA5F00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.671 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18409444799610795629 10922523 26 18408041822762879335 1100329 8 16535665536034445498 11132069 177 18187641470301910917 11471102 20 18413951689557362454 11615757 297 17775292693672477361 12032990 46 18408890620212499947 12403259 415 18260547793033066453 12507560 40 18410009939986826092 12916754 54 18342744013807904539 12932764 1 17489299840863256153 13081056 2 18409167714517702037 13134695 92 17489010558158442512 13296908 3 18410575080399883591 14325111 11 18409446981617504437 14415576 193 18336830896108391084 14866123 147 16829254966631730234 15196674 1 18410012108945135085 15219456 202 18411135848478159564 15375462 6 18411139181557547132 15442244 35 18269277863601469048 15536298 74 18411982472431534080 16945 1 18266458698344179546 17804303 29 18335707074538321910 17834074 16 18409168817918271163 18186145 218 18188485774867385733 19049666 15 18408886221954856096 200 152 17846492621865662951 20279233 1 18408888464033435450 20510252 161 18410292515140036881 20528008 55 18409165549753984059 20645477 56 18333449846286972469 20645477 70 18201722834072417822 20671657 53 18128546972548159142 21267235 1 18410302405800879274 221490 88 18410301332454733178 22943178 12 18408321094489971251 23402655 69 18343016666510365197 23557571 272 17894625967764028309 23559900 14 18340482266965915386 2748010 2 18408605876549288894 3004659 81 17898018937053960654 335352 9 18193838132830449919 3545911 37 18410576222993176528 4028521 119 18187072945834166269 4214541 1 18410012104892916813 474 4 15576143059208979228 495365 180 17987498386425720912 5104073 3 18408886222187082297 5281201 14 18411421687168166460 633830 44 18337944602629155493 69090 78 18413105091495468319 7364860 26 18342459261892160922 77779 3 18411702084424486149 8809292 202 18335145241302784218 93112 12 18410573950818112638 9709674 26 18409169947531827139 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 311.66 8.07 2.13 0.71 1.6 0.41 0.01 0.41 0.38 -0.9 0.01 0.03 0.01 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 681.284 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 170.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 0.08 14 0.08 15 0.14 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 25 0.15 26 0.45 27 0.45 28 0.45 3 -0.53 6 -0.15 7 -0.14 8 -0.15 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 donor 1 2 donor 1 3 donor 6 4 6 7 8 9 12 rings 6 5 10 11 13 14 16 rings 16 0 0 0 0 0 0 0 1 25