9966763 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 40 41 42 8 8 7 7 6 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 9 10 11 12 12 13 13 15 15 16 17 18 18 19 20 20 21 21 22 22 23 24 24 24 16 24 14 14 15 31 17 38 39 6 8 9 12 13 10 11 14 10 25 11 26 27 28 16 29 18 30 17 20 19 21 19 32 33 22 34 23 35 23 36 37 40 41 42 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 2 1 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 38 39 40 41 42 -6.1243 2.67 2.9419 4.2738 -2.0104 -3.4416 0.7492 -1.4341 -1.2071 -0.0543 0.1728 -4.1004 -4.1613 2.1878 4.3476 -5.4801 4.9878 -5.5408 -6.2003 5.053 6.3721 6.4373 7.0968 -7.5354 -2.0222 -1.6076 0.3765 0.7553 -3.581 -3.6871 2.4631 -6.1002 -7.2721 4.5772 6.8991 7.001 8.1744 4.7779 3.2862 -7.7892 -7.8822 -8.0537 -1.7674 2.0748 -0.1353 -1.9863 0.5291 0.3657 0.8425 1.79 -0.5752 1.9467 -0.4186 -0.6343 1.2081 1.0052 -0.3022 -0.792 -1.2065 1.0505 0.0504 0.4601 -1.3531 0.3133 -0.5933 -1.8723 2.6831 -1.5798 2.9374 -1.3009 -1.291 1.9801 -0.8794 1.7022 -0.0174 1.1449 -2.0562 0.8975 -0.7092 -2.6297 -1.8466 -2.1298 -2.6984 -0.9702 -1.0389 -0.6877 0.0079 1.7045 0.104 0.2407 -0.159 0.2572 -0.1807 0.1256 -0.3122 -0.474 1.0878 -0.296 -0.0637 -0.3416 0.7673 1.2202 0.5056 -0.9808 0.6788 -1.0693 -0.2395 -0.8562 0.4496 -0.2845 0.2461 -0.5616 -1.1671 1.6874 0.5055 1.8854 0.6568 -1.6738 1.3189 -1.7908 -0.3101 2.3011 1.8595 0.1777 -1.4855 -1.1988 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009814AB00000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 105.8925 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.599 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16200144413500951402 10299344 5 18410578383197981734 10319926 262 17489864930190419969 106641 1 17846210090769953426 11315181 36 18202567285310267681 11524674 6 16271926021625527327 11646440 116 15195569013176322698 11963148 33 18343295964066206374 12166972 35 18341333374327720033 12236239 1 18411704283252770772 12516196 113 18413670206154546472 12596602 18 17917989473552791482 12760667 363 18333733494332401793 13288520 33 18343303669806239893 13533116 47 18186801345092926650 13668630 136 18342741814552508382 13862211 1 18412262843886505863 14251764 18 18412266155221901588 14347332 77 18261388914642971196 15048467 5 8574717901217901271 15183329 4 18040995146128958099 15198563 99 16226320417903765143 15348495 7 15554434236931593230 15419008 47 15985104089440072954 17134984 74 17313382357365642810 17492 89 17826789236579677626 17857418 61 18408041801319691283 18681886 176 18201998858455736560 20028762 73 18273213109901248263 20567600 75 16805319968399385207 21130935 74 17845940632706217678 21150785 3 17967813876966470246 21267235 1 18271530883613101743 22061861 79 16950280702233406203 22224240 67 14117800228430267997 22956985 138 17770794412028030046 23081809 10 18408330990036982325 23402539 116 18343865502751776653 23522609 53 18194151605520406540 23559900 14 17603874462926272777 3004659 81 18409448115367681308 314194 84 18187650172005626594 335352 9 18341894087663112949 3383291 50 18271243928222256823 34797466 226 17489594481102035692 351380 3 18410853252921225054 397830 11 15553868014091870535 4073 2 17970073442413453008 4340502 62 14477248171214196868 46194498 28 16008754623983810494 465052 167 18410016537526052294 5104073 3 17916593162863786313 559249 180 18343301466719826863 5969126 39 17967529048005982381 9953998 17 14333126408545594159 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 472.21 21.04 1.87 1.08 0.53 0.05 0.19 -10.49 -1.08 -1.01 0.07 0.3 -0.21 -2.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1034.948 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 5 8 12 15 2 17 6 7 11 13 3 18 14 9 16 10 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.54 15 0.12 16 0.08 17 0.1 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.9 7 0.09 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 6 15 17 20 21 22 23 rings 6 5 7 8 9 10 11 rings 6 6 12 13 16 18 19 rings 24 0 0 0 0 0 0 0 1 2