67250148 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 38 39 8 8 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 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 8 9 9 11 12 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 10 14 16 4 5 7 6 23 24 10 11 8 25 26 9 12 10 27 28 11 13 29 15 30 14 31 15 32 17 33 34 18 19 20 35 21 36 22 37 22 38 39 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 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 29 30 31 32 33 34 35 36 37 38 39 -5.145 2.1707 -3.3154 -4.3768 -3.5733 -5.6713 -1.9621 -6.043 -1.3306 -4.9099 -2.3524 -1.2368 0.078 0.8086 0.1588 2.7755 4.2674 4.9867 4.9348 6.3736 6.3216 7.041 -4.5119 -4.0489 -6.4836 -5.5439 -6.9265 -6.2781 -2.2073 -1.7349 0.5228 0.739 2.5034 2.4725 4.4782 4.3858 6.9337 6.8413 8.1208 -2.5151 0.69 0.5983 1.5919 -0.753 1.0356 0.8428 -0.3 -0.4044 -1.3088 -1.3953 2.043 -0.4568 0.7351 1.9655 -0.6008 -0.4421 -0.3985 -0.3382 -0.2511 -0.1908 -0.1473 1.8807 2.4645 1.7575 0.8924 -0.7123 -0.1649 -2.4671 3.0063 -1.4439 2.8848 -1.1901 -1.145 -0.4759 -0.3682 -0.2166 -0.1093 -0.0323 0.0055 -0.0582 -0.0522 -0.0786 -0.0265 0.5116 -0.0639 -0.1298 -0.0245 -0.0232 0.0013 -0.1066 -0.0216 -0.0605 -0.1035 -0.0132 0.0147 -1.1797 1.2349 -1.1536 1.2611 0.0667 -1.1268 0.4949 0.3737 1.5926 0.3693 -1.1916 0.0307 -0.1413 0.0075 -0.1353 -0.8989 0.8912 -2.137 2.1723 -2.0835 2.2112 0.0871 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040227E400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 52.1255 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18060125571422680978 10299344 5 18040718056693560850 10411042 1 18194683890377206607 10906281 52 18262537925805347418 10968037 39 18333733519838233996 11315181 36 18413673525916229609 11524674 6 16917065564113000423 11578080 2 13109866842548315129 11963148 33 18410287038915296974 12091667 2 17022621962061096029 12166972 35 17530968003463013972 12236239 1 17749389244042653712 12516196 113 18131632283584917920 12596602 18 15267058168229496630 12730499 353 17418375784328911086 13288520 33 18411138048050054405 13533116 47 14548743868261769822 13685833 64 18411420643533324379 13740256 8 18410293644320491185 13862211 1 18335698368734668755 1420 363 18060701684881236222 14251752 14 17603860083633891117 14251764 18 18334296461866398019 14341114 176 16702303464592584400 15183329 4 18187082853711794767 15196674 1 18410856611633376613 15348495 7 17489298750221313634 15927050 60 17622443162142803916 16087824 20 18264205813239417789 17093844 174 18411416207417702705 17492 89 17977384164347360819 18006028 8 18272649056388728909 18927931 339 18412826911069786879 200 152 16298384635255898708 20374829 77 18408039628171792917 20567600 75 16988848237209648100 21033648 29 16916489381422855488 21150785 3 14851605518426813763 21267235 1 18337115657204399587 21623969 137 17132120130485594406 220451 1 18186803556457738922 22224240 67 16845567630225722502 2297311 6 18272377455805485004 2303208 19 17703799106756730118 23035841 295 18335702719773611218 23081809 10 17603868892896514940 23198884 109 15140676973496791325 23402539 116 18410007736942754071 23522609 53 17970656067343857164 23536379 177 15936406723904357340 23559900 14 18343294903087223937 3004659 81 18261116287947412084 335352 9 18409445891645345005 3383291 50 18336547235115413107 34797466 226 18130795573080837476 397830 11 17130411587894576338 4073 2 18041284387081715106 4325135 7 18186804673808430566 4463277 17 18410294713746424284 5104073 3 18340492282835061529 542803 24 17530966873928383590 559249 180 18335417967948006027 59755656 215 18202005395860600678 59755656 520 16298108696286266027 67856867 119 18188776166502652052 7226269 152 17916870110861064505 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 436.03 18.25 1.72 0.9 15.48 0.12 0.04 -4.12 0.74 -2.88 -0.04 1.49 -0.05 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.596 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 16 15 10 20 28 13 24 3 27 11 23 9 26 8 18 25 21 19 2 14 12 6 32 7 4 31 30 5 29 17 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.57 10 0.59 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 0.05 30 0.15 31 0.15 32 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.26 5 -0.24 7 -0.15 8 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 5 7 9 11 rings 6 17 18 19 20 21 22 rings 6 3 4 5 6 8 10 rings 6 7 9 12 13 14 15 rings 22 0 0 0 0 0 0 0 1 2