3147878 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 7 7 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 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 12 14 5 6 10 11 18 36 7 26 27 8 28 29 9 30 31 9 32 33 34 35 11 12 14 13 15 16 15 17 19 37 20 38 21 22 20 39 40 23 41 24 42 25 43 25 44 45 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 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 40 41 42 43 44 45 2.0168 1.0688 -0.507 -1.0244 -0.8643 -1.1505 -2.3781 -2.6689 -3.1144 0.4319 0.1929 1.7936 2.8745 1.2813 2.6273 4.16 3.6646 -2.0267 5.1913 4.9439 -3.2407 -1.922 -4.2709 -2.9521 -4.1267 -0.5175 -0.3841 -0.8604 -0.8193 -2.6508 -2.6977 -3.014 -3.1441 -4.1957 -2.9132 -1.087 4.3785 3.4971 6.1874 5.747 -3.3752 -1.0229 -5.1856 -2.8404 -4.9289 2.5138 -2.4916 1.9337 -0.7797 2.6218 2.4493 2.5814 2.4069 3.129 0.9444 -0.3183 1.3637 0.3648 -1.3403 -0.9402 0.7337 -1.8815 -1.337 -0.2058 -1.5119 -1.7672 -1.5242 -2.3408 -2.0979 -2.5061 3.6613 2.1538 1.8759 3.4813 3.161 1.5476 1.3684 2.869 3.014 4.2027 -0.9014 1.7464 -2.9068 0.0818 -2.2431 -1.6465 -1.219 -2.6582 -2.2264 -2.9524 0.5562 -1.0367 -0.2159 -1.0816 1.0257 -1.4255 1.2258 -1.2659 0.0044 -0.2557 -0.6576 0.1911 0.1869 -0.6688 -0.2279 0.604 -0.2273 -0.3563 0.6036 0.1884 -0.9599 1.0498 -0.2147 1.795 1.1628 0.9815 1.894 -2.3141 -1.5954 2.1147 1.4046 -1.2285 -2.1384 0.1386 -0.0941 -2.0877 0.9325 -0.5465 0.9272 0.1883 -2.0335 1.5817 -0.7067 2.8676 1.7432 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0030086600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 90.3095 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.694 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18339935908144221365 10688039 33 18188490289125738775 1100329 8 17541649526587550026 11680986 33 18056486049746936270 12236239 1 17345759731998088687 12422481 6 18198085645734429827 12553582 1 18269003157388033782 12633257 1 18270983257649578889 12788726 201 18337120067544819464 13134695 92 18052256490755800077 13140716 1 18269549439163774674 13540713 4 18271518707528413182 13544653 18 18336264660125128175 13583140 156 17169555108345394520 13965767 371 17342137812126673083 14223421 5 18411135861590083680 14790565 3 17112131296381480396 14866123 147 18190176776533113355 17357779 13 18338505443542637879 20600515 1 17024575914377217615 20739085 24 18194134133476394917 21041028 32 18339366382685293651 21049683 118 17905862826576951881 21236236 1 18411135810345732310 21641784 216 18115603654651958452 22182313 1 17988088785984675350 23175994 123 18042684078042071447 23558518 356 18334297565045661209 23559900 14 17313939861126543382 2748010 2 18271801277595170972 3027735 51 18335417933303840939 3383291 50 17113543610678247867 350125 39 18341049718013843008 4340502 62 18054237523031367553 469060 322 17168155494614886183 5104073 3 18339629055012731498 56638632 10 16698335472951796688 59755656 520 18119523233253198189 81228 2 18261970556752506791 9709674 26 18127970811032619134 9981440 41 17914592987392420898 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 492.79 8.7 4.06 1.3 6.81 1.73 0.13 -4.75 1.78 -4.54 0.3 -1.06 -0.02 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1083.525 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 5 2 8 3 7 6 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 10 0.11 11 0.11 12 0.47 13 0.09 14 0.47 15 0.09 16 -0.15 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.84 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.37 6 0.37 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 6 10 11 12 13 14 15 rings 6 13 15 16 17 19 20 rings 6 18 21 22 23 24 25 rings 6 3 5 6 7 8 9 rings 25 0 0 0 0 0 0 0 1 3