2871 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 17 16 15 8 8 8 8 8 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 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 5.9992 -2.7165 -2.9682 -1.9962 2.1504 -4.4375 -2.7986 4.0964 2.187 1.4817 3.6631 -0.6375 0.0865 1.4351 0.0363 4.2736 4.3875 3.533 -4.8549 -3.5037 -6.2472 -3.1695 -0.3971 1.9133 -0.5204 4.0944 5.4756 4.1585 -4.8584 -4.1589 -3.2106 -4.5785 -6.2593 -6.601 -6.9499 -3.443 -2.0926 -3.6979 0.3437 0.348 0.1398 -0.9221 1.3821 -0.3794 1.4689 2.5366 -1.0361 0.1591 -1.0063 -0.9566 0.2167 -2.2078 -2.1682 0.1808 -2.322 1.4588 -1.6974 2.6525 -1.9183 3.7272 1.1818 -3.1781 -3.0915 -3.0109 -2.2342 -2.7833 -1.8324 -2.4161 2.9897 2.4465 -1.7728 -2.9284 -1.1946 3.4036 3.9254 4.6571 0.1474 2.3717 0.4489 -0.3085 0.14 -0.0239 -0.4742 0.3604 -0.1684 -0.0416 -0.1101 -0.2631 -0.0858 -0.3461 -0.3929 0.0646 -0.2533 0.2006 0.2902 -0.141 -0.2616 -1.1534 0.0122 -0.4522 -0.5311 0.5467 -0.2026 -1.2204 1.3758 -0.1526 0.8572 -0.1455 -1.3468 -0.0369 0.1643 -2.1632 -1.1637 -0.9255 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B3700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.8567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.249 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17894918437782851811 10670039 82 18261689146280025340 12107183 9 17684357361238300026 12236239 1 17775573039273586954 12403259 118 18260824882769117776 12403259 226 18412259549747160905 12403259 415 18130780174821208608 12403260 363 18335138691503771655 12616971 3 14189570845284749538 12916754 54 18342743992306596923 13583140 156 18043545910089325027 13944108 23 15736828527092247493 14251764 38 18260270732803123404 14787075 74 18129943498297109827 15196674 1 18339642239839538942 17844677 252 18411424977208157942 18186145 218 18130799923349535718 200 152 18131070446418526771 21267235 1 18342183284400132494 21279426 13 18268713797478829510 21315763 129 18408881811382132516 21315764 268 18340762745357732888 21524375 3 18272655687765577366 21709351 56 18270677554677851206 22393880 68 18265616485306692695 23402539 116 18260264166557159207 23559900 14 17909827635331313286 350125 39 18341896298684624595 3545911 37 18272934959803743370 4214541 1 18339080393523966037 4325135 7 17988645233294455927 474229 33 18341613771605099887 5104073 3 18340202986327123034 5283173 99 18040703746390012805 59554788 248 17703506602103615167 90127 26 18188783751372113826 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 432.97 12.69 3.27 1.04 0.88 2.15 -0.64 -1.16 -0.16 2.3 1.04 1.12 0.32 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 864.322 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 259 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 35 13 2 14 40 39 29 3 4 16 28 32 30 12 11 27 26 20 10 6 36 33 19 34 31 24 25 9 8 22 18 17 5 21 7 38 23 37 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.14 10 0.08 11 -0.17 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 0.15 17 0.14 18 0.71 19 0.28 2 -0.68 20 0.28 23 0.15 24 0.15 25 0.15 3 1.49 4 -0.35 5 -0.23 6 -0.55 7 -0.55 8 -0.57 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 8 acceptor 6 5 9 10 11 16 18 rings 6 9 10 12 13 14 15 rings 22 0 0 0 0 0 0 0 1 1