67149 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 20 12 21 12 5 6 13 7 8 12 14 15 9 16 10 17 11 18 11 19 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 4.4181 -4.3734 -3.671 -1.0822 0.3128 -2.0272 0.8244 1.1807 2.204 2.5603 3.072 -3.4185 -1.4079 -1.926 -1.9117 0.1843 0.7947 2.5906 3.2315 4.5941 -5.2769 0.3477 0.9993 -1.1613 -0.4719 -0.2644 0.6016 1.0332 -1.3563 1.2389 -1.1505 0.1471 0.0366 -1.4325 1.1992 1.2338 1.9104 -2.3724 2.2546 -2.005 1.3043 0.6177 0.0113 0.0458 -0.0113 -0.0126 -0.0062 -0.0278 -0.0149 0.0083 -0.0092 0.0142 0.0054 -0.0031 -0.0101 -0.9401 0.8594 -0.0272 0.0152 -0.0163 0.0255 0.0036 0.0689 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001064D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 33.1585 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.578 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18412546496374770734 10608611 8 18408600375002475541 11062470 55 18410575071778183545 11471102 20 18410852131586588292 12932764 1 16916773076918749875 13380535 76 18409168835246138762 14144814 61 18413389813203294971 14325111 11 18410855477624535589 15442244 35 18052259488057306489 18186145 218 18260266313460506551 190213 19 17632298973244887955 200 152 18202275918838991575 20201158 50 18334860506414150043 20279233 1 17894355471076900515 20645477 70 18341047398483551183 20871998 22 17982451499643469326 22485316 2 18334009471698108931 23402539 116 17603294964473883356 23402655 69 18340764862665385301 4990 188 18059305313703856774 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 224.37 7.63 1.33 0.59 4.61 0.12 0 -0.71 0.07 -0.21 0 -0.04 0 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 462.94 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 128.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 5 6 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.53 10 -0.15 11 0.08 12 0.66 13 0.4 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.65 20 0.45 21 0.5 3 -0.57 4 -0.87 5 0.1 6 0.43 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 3 2 3 12 anion 6 5 7 8 9 10 11 rings 12 0 0 0 0 0 0 0 1 2