2214 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 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 7 7 8 9 10 11 11 11 12 12 12 5 12 8 22 10 6 7 10 6 8 13 9 14 9 15 11 16 17 18 19 20 21 1 1 1 1 2 2 1 1 1 2 1 2 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 -2.1694 -2.8361 3.4536 1.141 -1.1991 0.1382 0.8063 -1.5338 -0.5311 2.5355 2.9088 -2.7139 0.3623 1.5694 -0.778 2.5895 2.4702 3.9972 -3.1807 -1.9348 -3.4784 -2.8762 1.3316 -1.3477 -0.5751 -0.16 0.3949 0.7897 -1.5044 -0.9494 -1.8992 0.2512 1.7192 1.9492 1.8443 -2.2627 -2.9498 2.0753 2.3198 1.821 1.2025 2.4895 2.6637 -2.3107 0.432 0.1099 -0.1984 0.0099 0.2399 0.2059 -0.152 0.078 -0.1178 -0.0256 0.1506 -0.7326 0.3367 -0.3059 -0.2451 1.1335 -0.6504 0.0916 -1.3828 -1.2796 -0.4158 -0.0201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000008A600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 41.7427 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 18412260670712565096 11206711 2 18412261770134139151 12932764 1 18041000609527688712 13380535 21 18267598917819822899 13380535 76 18267017267610449847 14325111 11 18411702097314740792 14897335 6 18338227142446486391 15775835 57 18260553277510890476 16945 1 18265615566215196730 17844478 74 18263374744464507899 18186145 218 18273222971520205504 19973954 147 18339645645775147272 20510252 161 18270965746777639033 20653085 51 18336555957844798256 20871998 184 18057331797231953527 21028194 46 18411142437153150948 21040471 1 18411700941657282354 21501502 16 18337104558259969843 21524375 3 18263078816991268293 23402539 116 18269545212341364879 23402655 69 18125706908602805317 23552423 10 18335703870893658530 23559900 14 18201163162154632022 241688 4 17836359724272403235 25 1 18122341277054440197 2748010 2 18412550894278863614 369184 2 18271810176250625242 5084963 1 18201725088840323874 528886 8 18339356349335761224 6333449 129 18411698781389024173 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 229.35 4.71 2.14 0.67 1.68 0.13 -0.03 1.62 -0.28 -0.87 -0.19 -0.12 0.1 0.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 476.474 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 132 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 4 3 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.36 10 0.42 11 0.06 12 0.28 13 0.15 14 0.15 15 0.15 2 -0.53 22 0.45 3 -0.57 4 0.09 5 0.08 6 -0.15 7 -0.15 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 4 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 7 8 9 rings 12 0 0 0 0 0 0 0 1 9