44462780 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 8 8 8 8 8 7 7 7 7 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 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 16 16 18 18 18 12 13 10 25 11 26 14 27 15 7 13 15 16 15 17 17 18 29 11 12 19 13 20 14 21 22 23 24 17 28 30 31 32 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 2 11 12 19 1 1 11 3 13 10 20 2 1 12 1 10 14 21 1 1 13 1 6 11 22 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 -1.6792 -3.7286 -1.5492 -2.6103 1.1991 0.4033 0.6484 2.7449 4.2576 -3.0993 -1.6684 -2.9144 -0.9689 -2.7883 1.4461 1.8707 3.0032 5.4333 -3.7088 -1.2825 -3.7036 -1.0244 -1.9224 -3.6928 -4.628 -0.6012 -2.5393 2.1323 4.3848 5.4039 6.3218 5.5424 -0.5482 1.5282 2.3469 -3.0841 2.3186 0.2185 -1.0807 0.7475 -0.972 0.5643 0.9699 -0.7146 0.5841 -1.9595 1.1516 -1.43 -0.4766 -0.1638 0.4556 0.3986 -0.8591 1.3924 -1.9051 -2.1093 1.2084 2.5467 -3.8652 -2.4622 -1.947 0.6739 -0.7613 0.2291 1.0143 0.323 -1.0976 0.2594 0.7377 0.2794 -0.0664 0.2132 -0.3458 -0.5209 -0.8051 0.2842 0.4868 -0.5838 0.4248 -0.257 -0.1147 -0.2314 -1.4225 -1.6581 1.0307 1.2256 -1.2503 -1.1814 0.5091 -1.1811 -0.3154 -0.5372 -0.6025 -0.9353 -0.4575 0.7844 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A672BC00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.6358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.041 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18413387640071324906 12032990 46 18272093794838016174 12500047 106 18409443648833529295 12670546 177 18338812181975854964 12932764 1 17895463765612090401 13760787 19 18186520969432794538 14115302 16 18337119985640105061 14965852 173 18412262856697554633 15196674 1 18341050800360789248 15219456 202 18411978100202572553 16945 1 18264190461970370209 17804303 29 18411421717275141789 19141452 34 18342462581986764003 200 152 17775559832164385349 20201158 50 18339923723063312242 20645477 56 18335984164559197021 20871999 31 18410008836180315591 21267235 1 18340495542309199383 21501502 16 18337392746201862421 221490 88 18267869569631993530 23402539 116 17385442111819125022 23557571 272 18341620316823457694 23559900 14 18269825566241849449 2748010 2 18194108836287729077 2871803 45 18264759038415787111 3286 77 18200591526543117428 3312278 4 18342459209988680098 34934 24 18340202986390568778 5104073 3 18342174505391794434 5493415 88 18343018930153003690 69090 78 18338230475826346319 8809292 202 18409450297184758923 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 321.16 7.82 2.37 0.84 8.07 0.5 0.05 1.61 0.81 -1.92 0.07 -0.3 -0.17 0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 670.119 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 181.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 12 22 19 11 5 10 16 9 20 23 4 8 13 18 6 21 14 7 15 3 2 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.58 14 0.28 15 0.84 16 0.39 17 0.5 18 0.37 2 -0.68 25 0.4 26 0.4 27 0.4 28 0.06 29 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.3 7 -0.51 8 -0.66 9 -0.82 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 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 10 11 12 13 rings 6 6 7 8 15 16 17 rings 18 4 4 0 0 0 0 0 1 3