60001391 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 16 9 9 9 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 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 13 13 13 15 15 18 19 19 20 21 21 22 23 23 14 16 20 22 24 17 18 16 18 33 17 34 35 10 11 25 26 12 27 28 13 29 30 14 15 14 31 32 16 17 19 20 21 23 22 36 24 24 37 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 2 1 1 2 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 -1.827 1.8946 5.8205 6.4397 -1.9105 0.9451 0.1226 -1.8648 -6.026 -4.8668 -5.8919 -3.5441 -4.5988 -3.4412 -2.2576 -1.2373 -2.011 1.13 2.5349 2.8507 3.5383 4.8575 4.1698 5.1733 -6.0453 -6.9774 -4.8765 -5.0148 -6.7549 -5.9005 -4.4229 -4.7166 0.4293 -1.9337 -1.684 3.3125 4.4156 -1.7442 1.5952 -1.6823 0.8359 2.9653 -2.1866 0.0062 2.6348 -0.0508 0.833 -1.4926 0.1475 -2.157 -1.2172 0.7629 -0.1505 2.1693 -0.9817 -0.4986 0.7859 -1.3322 -0.8816 1.2365 0.4028 -0.0604 0.3783 1.7783 1.0729 -2.0864 -1.4846 -3.0799 -2.4309 0.9667 2.016 3.6152 -2.3341 2.2363 0.2413 1.0455 -0.8943 -0.0245 0.632 0.3119 0.0417 -1.6367 0.2617 -0.2248 -0.2498 -0.0725 0.2489 0.1197 -0.1275 0.0294 -0.327 0.1776 0.1252 0.5686 -0.3689 -0.4193 0.5179 0.024 1.3591 -0.0718 0.3295 -1.2851 0.0721 -1.3474 -0.3154 1.3046 -0.0914 -2.4384 -1.8247 -0.7241 0.863 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03938C6F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.55 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18339631365710580264 10366900 7 18187086148004725043 10670039 82 18115039528320135340 11488393 25 17487636142427431022 11524674 6 16487256582080241063 11578080 2 17025138632698161679 12107183 9 17615119984671875530 12166972 35 17676210186266565068 12236239 1 17167858660260215875 12403259 415 18342728633308614632 12516196 113 18341048610133326587 12596602 18 16298673888302240592 12616971 3 14476951282121917906 12788726 201 18187639168526469057 12916748 109 18408604756201102082 13402501 40 18413107281495915338 13533116 47 11455628560202247124 14341114 176 18411141320503930020 14347332 77 18336259033770867330 15131766 46 15265341907882448712 15196674 1 18411981373030786643 15927050 60 17404585966236885837 15961568 22 18114184198426639788 17349148 13 17240205425814135359 17844677 252 18343310257616068104 1813 80 17530958129338448901 18608769 82 18341046427968044072 200 152 17704071798171924827 20645477 70 17846504686877554534 21236236 1 18343304730615702425 21267235 1 18336834177837964507 21315764 268 18334569140834800836 221357 26 18343865507030601304 22393880 68 18264204717183103494 2297311 6 18411426102610720487 23402539 116 18408600383761143895 23557571 272 18410858746194874933 23559900 14 18411694422213594201 283562 15 18334856083267644347 2871803 45 18408037411831628747 3004659 81 18408606934045394370 335352 9 18409163338811132639 350125 39 18411419522747488960 3545911 37 18410292514474995538 4073 2 18260553367521192002 4214541 1 18411137991967624548 46194498 28 18343589538597727060 497634 4 18202008694115746489 5104073 3 18341890758023904314 542803 24 16225766315609300279 5486654 2 18335140929350947155 59755656 215 18410294687929420742 9996256 80 18413671296654045042 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 454.24 14.5 2.53 0.82 6.45 0.98 -0.11 -3.12 -0.95 -1.43 -0.18 0.1 0.27 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 980.093 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 251.3 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 16 21 25 24 8 13 17 3 20 6 23 18 9 10 15 22 27 4 19 7 11 2 26 12 5 14 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.08 10 0.18 12 -0.18 13 0.18 14 -0.14 15 -0.09 16 0.1 17 0.72 18 0.54 19 0.09 2 -0.19 20 0.19 21 -0.15 22 0.19 23 -0.15 24 0.19 3 -0.19 33 0.37 34 0.37 35 0.37 36 0.15 37 0.15 4 -0.19 5 -0.57 6 -0.57 7 -0.49 8 -0.8 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 12 14 15 16 rings 6 19 20 21 22 23 24 rings 6 9 10 11 12 13 14 rings 24 0 0 0 0 0 0 0 1 7