265935 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 2 3 4 5 5 6 6 6 7 8 9 10 12 12 13 13 14 15 15 15 11 9 15 8 10 7 14 7 8 12 10 9 11 11 13 16 14 17 18 19 20 21 1 1 1 2 2 1 2 2 1 1 1 1 2 1 2 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 2.8499 2.8462 0.6022 -0.1393 -2.3057 -0.9122 -1.0953 0.4349 1.5865 0.0513 1.4131 -2.0413 -3.3012 -3.379 3.3899 -1.9597 -4.1953 -4.3387 3.469 4.3994 2.8015 2.1561 -0.9361 -2.5288 2.7521 1.2204 -0.7435 0.6255 -1.3171 -0.3775 1.5435 0.9509 -1.5604 -0.9815 0.3997 -1.2033 -2.6419 -1.5938 0.8979 -0.3029 -1.6024 -1.9619 -0.1737 -0.3273 -0.2547 0.0582 0.1278 -0.0639 0.0166 -0.1833 -0.2143 -0.0152 -0.1365 -0.0282 0.0855 0.1593 0.9496 -0.0875 0.1154 0.2489 1.5676 0.8115 1.4776 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00040ECF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 44.8567 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.562 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18334856112641468243 10967382 1 18267024044942105973 10980938 120 18338802341646700836 11132069 177 18341326699905687818 11471102 20 18410853304766716383 12382932 28 18269274573524593091 12423570 1 16548081823105473998 13140716 1 18410857654856567376 13380535 76 18122906688039582468 14325111 11 18410858801813353581 15196674 1 18410857693980628143 15536298 74 18343023332768963868 15775835 57 18269564999213213357 16945 1 18267309724591507693 17804303 29 18269272374881333922 193761 8 17546447778171815807 20201158 50 18337671915002746175 20645477 70 18410007754376077711 21267235 1 18410584997474387586 21501502 16 18411138077835244013 21501925 9 18410564111137812290 2334 1 18339080513630030612 23402539 116 18270665477219421079 23419403 2 15903687585507145316 23463225 33 18408884044522513832 23552423 10 18261958560486803901 23559900 14 18270684161065526542 2748010 2 18411139172798729580 335352 9 18194403290413041557 5104073 3 18410298038493931691 528886 8 18339922735363291537 63268167 104 18339930423455017225 7364860 26 18341898528157883564 81228 2 18122918520447824704 8809292 202 18260274053097335539 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 292.05 5.23 2.61 0.69 0.6 0.38 -0.05 -0.19 -0.57 -1.2 0 -0.23 -0.09 -0.38 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 624.47 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 165 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.11 10 0.47 11 0.12 12 -0.15 13 -0.15 14 0.16 15 0.28 16 0.15 17 0.15 18 0.15 2 -0.36 3 -0.57 4 -0.57 5 -0.62 6 0.09 7 0.4 8 0.47 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 5 6 7 12 13 14 rings 6 6 7 8 9 10 11 rings 15 0 0 0 0 0 0 0 1 1