51634 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 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 7 28 8 29 9 30 12 33 6 10 11 7 12 16 8 17 9 18 10 19 20 21 13 22 23 24 25 14 26 27 15 31 32 34 35 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 7 12 16 1 1 7 1 8 6 17 2 1 8 2 7 9 18 1 1 9 3 10 8 19 2 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 26 27 28 29 30 31 32 33 34 35 36 3.0553 2.2673 0.5493 2.2211 -0.3964 0.9444 1.7093 1.778 0.4025 -0.2993 -1.3727 0.8944 -2.7635 -3.8045 -5.1854 1.5328 1.2554 2.4963 -0.2098 -1.2488 0.2844 -1.0978 -1.4474 0.3508 0.4374 -3.052 -2.8023 3.0293 2.2882 -0.3406 -3.5163 -3.8462 2.6144 -5.9143 -5.1881 -5.5165 -0.686 2.0017 3.1465 -2.993 -0.4629 -1.0157 -0.2145 1.2749 1.83 0.9489 -0.6562 -2.5153 -0.2288 -0.4429 0.0132 -0.9392 -0.3423 1.4449 1.9339 1.3925 0.9938 -0.1222 -1.7166 -3.0804 -2.7118 -0.791 0.835 -1.5724 2.9423 3.4797 0.1118 -1.504 -2.8925 -0.1547 1.0806 -0.5414 0.6222 1.3016 -0.7261 -0.1639 -0.8366 -0.5505 0.5259 0.1726 -0.1926 -1.2285 0.2351 -0.223 -0.2306 0.8689 0.4255 -1.4777 1.5164 -0.6392 0.7109 -1.5403 -2.1606 1.1516 0.4974 -0.9873 0.751 -1.1275 -0.4809 1.0199 1.0552 -0.9325 1.7696 1.1406 -1.0475 1.2245 0.1829 -0.4584 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000C9B200000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 26.7619 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.856 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18409447016003525615 10465860 228 18341905108000236881 10493431 412 18123745628518549912 10980938 120 18410291453939885309 11471102 22 18410294692234606243 12251169 10 18343862204100822675 12346645 6 18337674216999585429 12725867 57 18336839597368936223 12824470 246 16881595138807726106 13922767 16 18335140886875605617 14252887 29 18261117348498418083 14817 1 9860262841642733068 15490181 8 17835521900580261854 15501101 241 18335422352740304903 15502708 68 18339920523439322727 15775835 57 17702666708337638585 16945 1 18271230664808326118 20559304 39 18339372911172844053 20645477 70 18261390075022385327 20871998 22 18264772064666168623 21524375 3 17842280551617476557 23526113 38 17677348129388357875 2748010 2 18192120812091371340 31174 14 18340481171206065731 54173680 148 17330274966014756182 7364860 26 18343308058788134167 81228 2 17684380459672442637 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 280.23 5.93 2.85 1 10.16 0.03 0 -0.8 -2.17 -2.9 0.36 -0.11 0.29 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 545.972 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 168 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 2 19 10 9 7 15 1 14 3 18 17 11 12 13 4 16 8 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 10 0.27 11 0.27 12 0.28 2 -0.68 28 0.4 29 0.4 3 -0.68 30 0.4 33 0.4 4 -0.68 5 -0.81 6 0.27 7 0.28 8 0.28 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 cation 6 5 6 7 8 9 10 rings 15 4 4 0 0 0 0 0 1 1