3163401 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 8 8 7 7 7 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 2 3 3 3 4 4 5 5 5 6 6 6 7 8 9 9 10 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 21 22 22 22 11 18 9 11 23 7 10 8 18 26 7 8 12 11 13 10 14 15 16 24 17 25 20 27 21 28 17 29 30 19 22 31 32 21 33 34 35 36 37 2 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 1 2 1 1 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 0.2386 -4.0469 2.1921 1.1797 -1.862 -0.9334 0.4354 -2.0236 2.9803 2.4672 0.9345 -1.1174 -3.3009 4.2602 3.2601 -2.3947 -3.4864 -2.8461 -2.24 5.0406 4.5416 -3.279 2.5748 -0.2744 -4.1983 -0.9104 4.6565 2.8835 -2.5391 -4.4804 -1.5 -1.717 6.0374 5.1499 -4.025 -2.8027 -3.8054 -1.1621 1.705 -0.2219 -0.5555 0.8633 -1.3806 -0.8776 -0.5145 0.139 -0.0454 -0.7628 -2.7515 -1.0205 0.6607 0.3023 -3.2573 -2.3919 1.8619 3.2373 1.0036 0.8241 4.3442 -0.1065 -3.4358 -0.4232 1.1788 0.8007 0.1707 -4.3252 -2.7874 3.4286 3.2252 1.4096 1.0916 4.1823 5.3137 4.3905 -2.4874 0.2502 -1.7119 0.8807 0.0187 0.1233 -0.1332 0.1902 -0.6164 0.6673 -1.5647 0.2973 0.432 -0.8153 1.7656 0.5391 0.6065 0.0563 -0.1803 0.2871 1.5767 -0.1815 -2.6457 0.2463 0.4993 -0.1531 -1.8172 2.777 0.6747 0.7948 0.6051 -1.1434 0.1421 2.4359 -0.9665 -0.357 0.7775 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030450900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.9419 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17547900327801073645 10319926 262 18340475721810251274 10646746 165 18412263930745359808 11582403 64 17412701134979929554 11595378 159 18113621196178534792 11640471 11 17749400225662379205 11725454 13 17917696985963558382 12107183 9 17973148544808815322 12173636 292 18337388236776183253 12236239 1 17386563703520997947 12403259 415 17775012323145952808 12596602 18 17240489155727953864 12788726 201 18043263520237224011 12892183 10 18336254739362513426 12930653 34 18410570695523650354 13009979 54 17750240381622112802 13140716 1 18046916145446972355 13294875 104 17761501283244915751 13583140 156 18130775794424104050 13955234 65 17327466818403694353 13965767 371 17535187752648728885 14081887 123 18410855486045710745 14178342 30 18260830392985363722 14289901 80 18334861675151864682 14739800 52 18046906267508169984 15961568 22 17906448088996543768 16988056 13 16316667005043802861 17876694 64 17822864189893699669 18186145 218 16271931549427634846 18219364 16 17060058202593555714 18915476 22 17131567045518345951 200 152 16082196566953010482 20510252 161 18412552011244725883 20600515 1 18053682544304833427 21033648 29 17632290216313097616 21033650 10 18189358856447005544 21304303 282 18120342447025567527 21427221 339 17750507391301568328 21591340 35 17334779677938774496 21650355 55 18192429903639385803 22182313 1 17775015595921647012 23402539 116 18270114759644367959 23557571 272 18270697448829053551 23558518 356 18187645756658680547 23559900 14 18340780260434644414 238 59 16629952218908227356 350125 39 18048049471542316507 469060 322 18192173649090069475 57124632 79 17686898315731387977 6913067 236 17773589606017337015 7097593 13 17969206868368728186 77492 1 17386291007483658062 7808743 9 18336555940713038372 81228 2 18196117580040112139 84936 182 17620754986164949201 90316 7 18266180715545366723 9849439 229 18048595928684775137 9981440 41 18190176794171431417 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.07 8.75 3.85 1.46 7.34 3.23 -0.53 3.83 2.32 -7.64 0.22 1.55 -0.33 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 928.567 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 229.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 5 14 19 13 6 18 2 16 11 10 7 12 17 8 9 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 31 1 -0.57 10 0.18 11 0.63 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 0.06 2 -0.57 20 -0.15 21 -0.15 23 0.37 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 33 0.15 34 0.15 4 -0.63 5 -0.55 6 0.09 7 0.36 8 0.12 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 donor 1 4 acceptor 1 5 donor 6 3 4 7 9 10 11 rings 6 6 8 12 13 16 17 rings 6 9 10 14 15 20 21 rings 22 0 0 0 0 0 0 0 1 8