8441 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 6 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 5 5 5 6 6 6 7 7 8 9 9 10 13 13 13 14 14 14 11 13 12 14 11 12 7 9 11 8 10 12 8 15 16 10 17 18 19 20 21 22 23 24 1 1 1 1 2 2 2 1 1 2 1 1 1 1 1 2 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 -3.5347 3.5347 -3.3565 3.3566 -1.3822 1.3821 -0.5278 0.8542 -0.8542 0.5279 -2.8229 2.8229 -4.9617 4.9617 -0.9177 1.4851 -1.485 0.9177 -5.3879 -5.2962 -5.2966 5.2958 5.2971 5.3878 -0.7895 0.7895 1.4962 -1.4962 0.1883 -0.1884 1.2911 1.1027 -1.1028 -1.2911 0.3848 -0.3848 -0.6685 0.6687 2.3057 1.9873 -1.9873 -2.3057 -1.6752 -0.1446 -0.1448 0.1447 0.1451 1.6755 -0.0008 -0.0008 -0.0003 -0.0001 0.0002 0.0014 0.001 0.0014 0.0003 0.001 -0.0004 0 -0.001 -0.0018 0.0009 0.0015 -0.0003 0.0007 -0.0013 -0.9013 0.8993 -0.9023 0.8983 -0.0024 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000020F900000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.2317 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11401426 45 18408600375012648301 11471102 20 18410007728126005046 11806522 49 18410009979121521199 12032990 46 18411704253135206743 124424 183 9151173151699711063 12932764 1 16844995853855752207 13380535 76 18409168835499203386 13690532 89 18408885126733076531 14123238 8 18410575106137915404 14325111 11 18410573959386961088 14993402 34 18410855481602998431 15196674 1 18410573946496745477 15536298 74 18341895156534729134 18186145 218 18114744828516705342 18522853 276 18412546518092336809 193761 8 17762337324240207875 200 152 18201712964864844621 20510252 161 18272090457042013033 20645477 70 18341613659993940198 21267235 1 18410583889467712318 22485316 2 18408601448612118895 23402539 116 18342731935932321213 23402655 69 18341043039407795637 23463225 33 18336827498509451094 23559900 14 18340767027809093054 366044 4 18410011061089536258 449060 50 18341330076240618700 4990 188 17988652874093575046 5104073 3 18410575037418439632 537710 114 18410298038156736444 69090 78 18272649082090000023 8809292 202 18187369891315238835 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 264.64 8.75 1.45 0.59 0 0 0 0 0.01 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 551.104 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 150.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 5 3 4 1 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 18 1 -0.43 10 -0.15 11 0.63 12 0.63 13 0.28 14 0.28 15 0.15 16 0.15 17 0.15 18 0.15 2 -0.43 3 -0.57 4 -0.57 5 0.09 6 0.09 7 -0.15 8 -0.15 9 -0.15 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 2012.05.21 3 1 3 acceptor 1 4 acceptor 6 5 6 7 8 9 10 rings 14 0 0 0 0 0 0 0 1 1