12005753 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 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 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 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 15 16 16 18 19 19 20 20 22 23 23 24 24 25 25 26 26 26 27 28 29 29 29 10 12 17 12 38 39 18 23 41 21 7 8 9 30 10 11 15 16 12 21 14 13 31 17 18 17 32 19 33 20 34 35 22 36 22 37 40 24 25 27 42 28 43 27 28 29 44 45 46 47 48 1 1 2 1 1 1 1 1 1 3 1 1 1 1 1 2 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 6 7 8 9 30 3 1 13 11 17 18 4 35 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 43 44 45 46 47 48 -3.2397 1.1543 -5.3294 2.8461 -5.4247 -2.4136 -1.4045 -2.5552 -3.7734 -1.8838 -0.0823 -4.1187 0.8913 -1.0572 -2.4681 -2.7723 0.4113 2.2105 -2.5997 -2.9042 -4.6856 -2.8178 4.2263 4.6907 5.1376 6.9669 6.0593 6.5061 8.43 -2.0166 0.2537 -1.4274 -2.3257 -2.8375 2.8671 -2.5386 -3.0734 -5.4904 -6.0567 -2.9218 2.2661 3.9948 4.8432 6.406 7.2044 8.9506 8.6253 8.8577 2.24 3.4466 2.1196 0.0537 -1.0094 -0.3067 0.6953 -1.4562 0.3065 1.9522 0.4405 1.5089 1.3641 2.8518 -1.2252 -2.737 2.6256 1.13 -2.2921 -3.8039 -0.4203 -3.5813 -0.2136 -1.3946 0.7013 -0.7443 -1.6596 0.4362 -1.028 -0.6789 -0.4983 3.7837 -0.2381 -2.9257 1.8734 -2.1187 -4.808 3.0212 1.6817 -4.4118 -0.6668 -2.1169 1.6353 -2.582 1.1574 -0.5801 -2.1052 -0.6245 0.2706 1.4463 -0.7005 -0.2786 -2.5281 -0.75 -0.225 0.2074 -1.0255 0.3289 -0.264 -0.5188 0.278 0.8822 1.5747 -0.2853 0.9208 0.2402 2.4634 0.6036 -1.8554 1.9779 -0.3293 -0.9126 0.2032 -0.4304 -0.963 0.1526 -0.4834 -1.7072 -0.692 1.296 2.001 -1.3532 0.6724 3.5339 0.2258 -0.2697 -1.2507 2.67 -0.6923 -1.3321 0.6682 -1.4214 0.5692 0.3699 -0.4477 -1.4065 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B7317900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.5267 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.847 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18336553694313234830 10165383 225 18040995082590886749 10369192 42 12540701392438617466 10391435 84 18409444800749849970 10483366 6 18201704173162398719 10906281 52 18058465234970047677 11135609 12 18190468344461274248 11200772 48 18335981978552530365 11315181 36 17632294562619845960 11796584 16 18260545628632942562 12293681 25 17978215382083746027 12643181 29 18333730196314619482 12760667 363 18273216391540396948 12788726 201 18127125273542641720 13540713 4 18119520188142412689 13690498 29 18042128828453633779 14068700 675 15769197471103428015 14251757 5 18408602535122995240 14461889 52 18201990029269007674 14844126 61 18412548716841727682 14931854 50 18263907913457583967 15064986 266 18409455803385716293 15361156 5 18343585144477437372 15392192 29 18270135538896248520 16628084 112 17975129834132780355 17627616 140 18117834395988043003 18927931 339 18271536333815882758 19958102 18 18115300069167549422 20721686 56 18201430424747378920 20771845 35 17700400666090802595 23428019 142 17676208000524318290 23466295 7 18188783875884143187 23559900 14 18265042712020107853 23572383 38 18413389843716796798 249057 3 17967817136752215765 25025965 108 17773578448484178182 3004659 81 18409443670894220532 335352 9 18130499739812652757 3383291 50 18411412947432666475 395649 100 18335425660798942214 4015057 19 18271515507166536417 4058900 60 17826231788284215721 4073 2 18408889534334763018 44062 13 18259990396197876570 44802255 64 16805595946039925543 484985 159 18336560373182325771 58260988 521 17969243195887874697 58260988 647 18056188323263421871 59755656 520 18186518779226002167 6009941 240 18260828190030780702 6431902 208 18412269458701137702 6523845 18 18113614582999946477 70251023 43 17908135835181834411 70634741 139 17823151184520531222 9709674 26 18197485432529196689 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 570.12 16.41 3.93 1.66 37.42 1.15 -0.1 6.39 6.86 -4.78 -2.25 -2.62 0.86 2.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1259.066 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 301.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 6 5 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 44 1 -0.15 10 0.08 11 -0.15 12 0.18 13 0.01 14 -0.14 15 -0.15 16 -0.15 17 0.54 18 -0.05 19 -0.15 2 -0.57 20 -0.15 21 0.49 22 -0.15 23 0.1 24 -0.15 25 -0.15 26 -0.14 27 -0.15 28 -0.15 29 0.14 3 -0.9 31 0.15 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 -0.6 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.56 6 0.42 7 -0.14 8 -0.14 9 -0.07 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 1 5 acceptor 6 1 6 7 9 10 12 rings 6 23 24 25 26 27 28 rings 6 7 10 11 13 14 17 rings 6 8 15 16 19 20 22 rings 29 1 0 1 1 1 0 0 1 6