6895051 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 8 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 -1 7 1 1 2 3 4 4 4 5 5 6 7 8 9 9 10 10 10 11 12 12 14 14 15 15 16 16 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 25 26 26 27 27 28 28 29 13 7 7 6 8 13 8 11 24 25 9 12 14 11 13 15 16 17 18 19 30 20 31 22 32 21 33 34 35 36 21 37 22 38 39 40 24 25 26 41 27 28 42 29 43 29 44 45 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 6 -1 4 24 23 41 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 1.1558 -3.8273 -1.7947 0.9202 2.7304 -0.3677 -3.022 1.4892 0.6471 3.03 3.5257 0.5522 1.6188 -0.0538 3.8504 4.8626 -0.2489 1.295 -0.855 5.1796 -0.9526 5.6855 -2.6787 -1.2306 -3.5179 -3.1744 -4.8836 -4.5402 -5.3948 0.0166 3.4742 5.2725 -0.3369 1.1333 0.9606 2.3726 -1.4027 5.8218 -1.5766 6.7215 -0.8642 -2.5293 -5.5827 -4.9386 -6.4582 2.3651 3.2614 2.4736 0.2101 -0.9149 0.1401 2.4494 -0.8862 -2.0718 1.3678 0.2191 -3.1034 1.3821 -2.1418 2.48 0.2031 -4.2123 -3.05 -3.2507 2.447 -4.2859 1.3106 0.5394 0.5373 1.4662 -0.415 1.4384 -0.4427 0.484 -1.343 3.3741 -0.6755 -5.0276 -3.9532 -2.1981 -2.9691 -3.308 3.3074 -5.149 1.2863 0.7303 -1.1521 2.1424 -1.1871 0.4615 -1.3675 1.6712 1.4122 -0.5148 0.5136 -0.9472 1.1584 0.1345 0.3965 -0.3553 0.2753 -0.534 -0.7979 1.5979 -0.5706 0.6885 -0.2615 -1.8295 1.8703 -0.1522 0.9407 0.4761 -0.3424 -0.0694 0.2575 -1.2191 -0.0251 -1.5016 -0.9045 2.3315 -1.0595 1.1813 -0.9748 -2.4281 -2.4302 -1.6531 2.8064 -0.3163 1.153 0.8015 0.9491 -1.6893 0.4192 -2.1848 -1.1244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006935CB00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 118.9769 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.79 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 18129645474811615657 10090160 65 18409721846934965325 1100329 8 18191581054692244932 11049842 53 16124723198945985287 11421498 54 18130782318378914113 12160290 23 17826822487340724535 12236239 1 18342451543356428077 12553582 1 17328303546356831511 12788726 201 17614297979750473206 13140716 1 18264213504311748914 14787075 74 18343011229245253061 14790565 3 18408319986610559460 15131766 46 15069764092055693196 15664445 248 17695070998408477439 15775530 1 18195274232936262054 17138139 8 17910643748248279567 19319366 153 18340763759286135835 20028762 73 18270391677655359878 20197701 30 18334566966858389519 20511986 3 18128238018524228165 20600515 1 13984939559386918015 20739085 24 18115879494737064620 20775438 99 15823498227020840831 21033650 10 17773624700627940656 21796203 349 17256275660402034107 22182313 1 18125747766426310086 23419403 2 15551057795531462314 23559900 14 16913971366999532061 23569917 315 18409727365794874050 23598288 3 17977104888114142982 352729 6 18194131925768201111 38695281 34 18335410258239032527 4258327 124 17314798618552342820 4409770 3 18049443935221590311 474 4 18336546032048822057 513202 73 10158608415527648236 59755656 520 18334566980080999390 7097593 13 17836646319245503025 79837 15 18409455816217507146 9981440 41 18341896315690726162 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 559.27 10.17 4.98 1.48 2.53 4.86 -0.15 -10.5 0.55 -1.35 -1.24 -0.94 0.39 -0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1245.365 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 296 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 3 4 10 2 9 6 7 8 5 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.57 10 0.09 11 0.18 12 -0.14 13 0.54 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.52 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 0.3 25 0.13 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.06 40 0.15 41 0.06 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.63 6 -0.51 7 0.91 8 0.42 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 6 acceptor 6 10 11 15 16 20 22 rings 6 23 25 26 27 28 29 rings 6 4 5 8 10 11 13 rings 6 9 12 14 17 19 21 rings 29 0 0 0 1 1 0 0 1 1