70672180 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 17 17 7 7 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 2 3 3 4 5 5 5 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 15 15 16 16 18 18 19 19 20 21 21 22 22 23 11 12 6 8 17 6 7 17 24 9 11 12 10 13 14 25 18 19 15 16 14 26 27 20 28 20 29 21 30 22 31 32 23 33 23 34 35 1 1 1 2 3 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 5 6 7 17 24 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 4.1394 0.9338 -0.8814 0.6552 1.442 0.3285 2.6342 -1.8865 0.5793 -3.1673 3.8866 2.4662 -1.7394 -0.4797 4.9714 3.5507 1.0095 -4.2649 -3.3046 4.8033 -5.4999 -4.5394 -5.637 1.724 1.5608 -2.567 -0.3239 5.954 3.4368 -4.1781 -2.4619 5.6477 -6.3544 -4.6467 -6.5985 -1.4391 1.731 -0.2392 1.9538 -0.1568 -0.8408 0.1722 -0.8624 -2.0299 -0.1928 -0.3805 1.0241 -2.0527 -2.6411 -0.0814 1.3233 1.0337 -0.8424 1.1021 0.7705 -0.1972 1.7476 1.0978 -0.8797 -2.4913 -2.5248 -3.5744 -0.5038 1.9853 -1.8498 1.6237 1.0035 -0.7024 2.7556 1.6004 -1.7986 1.2675 -0.4214 -2.4981 -1.0972 -0.3767 -0.1909 0.2335 0.2888 0.1662 -0.458 0.9007 0.9273 0.9507 0.3666 1.7253 -1.8856 -0.3983 0.6659 1.4583 -0.4633 0.6011 0.0364 -1.8694 0.2992 1.4468 1.4832 0.1725 2.58 -0.7987 1.1133 2.1004 -0.904 0.9909 -0.0143 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04365F3400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 70.5309 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 10646746 165 18343303673599826459 11646440 116 18341342141062482985 12011746 2 17918001590003776748 12166972 35 18187927326461904709 12236239 1 16588023528393631790 12403259 415 18342749541230309123 12403260 363 18265046019687815959 12422481 6 17679846129464561368 12596602 18 16805331023692872961 12633257 1 16950284018359459603 128620 24 12031794660115140443 13140716 1 17750522947551671421 13402501 40 18202277022071210816 13583140 156 17274258486574975038 13911987 19 13973679602245242000 14022347 108 17531257123576359078 14178342 30 18187645859690370707 14251764 38 17988647414795250305 14573314 32 18343869909155808518 15209294 21 18410006624641195787 15238133 3 16660359247344465933 1601671 61 17821731615333378766 17349148 13 18114180886858640999 20157964 124 17418091026957734966 20600515 1 18260550060448790220 20832881 197 18127701430969098390 21033648 29 18341611555063826466 21279426 13 18128539258385955780 212916 134 18335975428426879835 21330990 113 18260825943572967548 21475661 188 18130775806834343488 22182313 1 17605543349941978263 22393880 68 18199467662930937961 22950370 63 9151177575426387803 23402539 116 18272079526719145743 23557571 272 18198905992946557131 23558518 356 17608093392131775066 23559900 14 18341343249131987334 2838139 119 17418082235049462984 345986 75 16227146168474803040 34797466 226 17346598577991913351 351380 180 18131629002076793145 4325135 7 16845283986807342549 465052 167 16588031220875186019 474 4 18113626664415720271 495365 180 17846774114196686378 5104073 3 17531815782314145905 513202 73 16807836652005137994 5385378 56 18189900820926747883 59755656 215 18336827494625966631 6328613 192 18261401100177333524 633830 44 18342167878051475583 6669772 16 15122070002618639530 7164475 11 17976828910495507247 7495541 125 15410602731646150319 8509985 295 17313104150642402127 9971528 1 18409172090809776396 9981440 41 16837098302536697497 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 467.11 11.24 2.21 1.68 7.07 0.46 -0.84 -2.86 0.59 0.15 0.6 -1.54 -0.38 1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1008.269 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 253 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 20 32 33 24 27 11 16 14 23 34 31 6 21 17 13 29 18 7 30 26 19 28 2 8 25 9 22 5 3 15 10 4 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.18 11 0.18 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.36 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.56 5 0.49 6 0.17 7 -0.14 8 0.31 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 3 acceptor 1 4 acceptor 6 10 18 19 21 22 23 rings 6 3 6 8 9 13 14 rings 6 7 11 12 15 16 20 rings 23 1 0 1 0 0 0 0 1 2