18290 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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 13 13 13 14 14 14 12 5 14 9 6 9 15 9 13 7 8 10 16 11 17 12 18 12 19 20 21 22 23 24 25 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 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 5.3293 -3.3118 -1.4151 -0.7201 -2.9747 0.6881 1.4592 1.2681 -1.6683 2.8482 2.6571 3.4473 -4.1384 -3.4687 -1.0827 1.0025 0.7288 3.4494 3.1095 -4.7565 -4.7151 -3.8466 -3.5594 -2.6052 -4.3832 -0.1051 1.1196 -1.8756 0.328 -0.23 0.2272 1.3693 -1.0119 -0.6864 1.2699 -1.1114 0.0296 -1.0924 1.7692 1.2615 2.3401 -1.9397 2.1685 -2.0849 -0.946 -0.8241 -2.1432 2.8434 1.6047 1.4294 0.1528 -0.4061 0.1319 -0.1933 -0.1819 -0.1127 -0.2544 0.1062 -0.064 -0.175 0.1857 0.0452 -0.0875 0.8529 -0.3693 -0.4258 0.2237 -0.2867 0.3573 -0.9777 0.8014 -0.0172 0.6689 1.5051 1.3478 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000477200000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.0689 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410289250352935917 11401426 45 18410851079989455162 11471102 20 18335134319627965134 12162725 195 18411419531331888965 12251169 10 18409166640380297694 12500047 106 18272645744873790298 12932764 1 17203320139581388775 13380535 76 18409448102488307430 13675066 3 18131630106231398178 14144814 61 18408602556687281577 14252887 29 18202571666076721694 14325111 11 18410011035493474477 15196674 1 18410011014076692694 15442244 35 18266458711266004706 17802600 8 18410849992898804469 17834072 33 18340486763601359204 18186145 218 18337674113783116445 18522853 276 18413670227423440185 200 152 18201715175876391527 20645477 70 18341049623587918294 20671657 1 18116160050422066492 21267235 1 18409456911476605614 23402539 116 18272644680222918287 23402655 69 18411411791843071901 23557571 272 17346600781236205097 3545911 37 18411699864074256117 4214541 1 18410573989472896173 5104073 3 18409165515367885840 6430166 295 18409729534620534868 8809292 202 18041844029435739986 9709674 26 18412269449277857454 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 272.36 9.3 1.67 0.69 1.77 0.16 0.05 0.34 0.63 -1.05 0.14 -0.09 0.11 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 539.625 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 166.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 21 13 14 22 12 2 18 15 4 9 20 16 11 3 19 7 17 5 10 8 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 19 1 -0.11 10 -0.15 11 -0.15 12 0.11 13 0.3 14 0.28 15 0.37 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.32 3 -0.57 4 -0.55 5 -0.32 6 0.12 7 -0.15 8 -0.15 9 0.69 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 hydrophobe 1 3 acceptor 1 4 donor 6 6 7 8 10 11 12 rings 14 0 0 0 0 0 0 0 1 2