264743 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 37 38 39 40 41 42 43 44 45 46 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 22 22 23 24 24 25 25 25 26 26 8 9 10 20 15 21 14 23 20 21 23 9 11 13 10 27 12 28 15 29 30 14 16 31 32 33 34 17 35 18 36 20 22 19 37 38 19 39 21 40 41 24 25 26 42 43 44 45 46 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 8 1 9 11 13 3 1 9 1 8 10 27 3 1 10 2 12 9 28 2 1 12 10 14 16 31 1 1 14 4 17 12 35 2 1 15 3 18 11 36 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 37 38 39 40 41 42 43 44 45 46 3.6241 1.1075 2.3706 -2.4636 -0.1905 0.3661 -3.3131 3.4971 2.3587 1.1884 3.6368 -0.1622 4.2987 -1.1052 2.8245 -0.6622 -0.8596 1.559 0.5238 0.0705 1.0298 -1.5671 -3.4008 -4.5676 -4.5748 -5.5888 2.1452 1.3424 3.377 4.6942 -0.0192 5.361 3.9704 4.2086 -1.0044 3.4267 -1.1092 -1.5331 1.5024 -2.0687 -1.8281 -4.5117 -3.7281 -5.4891 -6.4677 -5.5887 1.4787 2.2447 -2.9157 0.261 4.1224 -3.0944 -1.34 0.2989 1.3048 1.1139 -0.9687 1.0395 0.3669 -0.0726 -2.1631 2.4303 -1.4658 -1.7829 -1.9652 3.0651 -2.7098 3.1086 -0.6271 -0.6065 0.3069 -1.4299 1.9873 0.2467 -0.7804 -1.2628 0.8754 0.2027 -0.3989 1.3388 -0.1238 -2.8152 -1.4162 -2.2307 -1.2636 2.6452 4.1355 1.3522 0.0885 0.199 -1.4612 -2.0935 0.1146 1.2856 0.708 -0.1162 1.5194 1.8263 1.3028 -0.6904 -0.5402 0.3889 0.0997 -0.3556 -1.9457 0.1926 -0.4326 -0.1299 -0.4368 -1.0929 -0.2779 0.975 0.8796 -0.8412 0.313 -0.6126 -1.7999 -0.3338 -1.3539 1.0339 1.1507 0.1402 -1.4315 -1.7359 -2.6556 -2.443 1.2855 -1.0729 -1.5063 -0.0374 -2.0395 -1.6843 -0.609 -1.4806 -2.459 -2.3934 -0.9703 0.5244 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00040A2700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.4484 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.449 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18261392308357809011 104564 63 18270696250728519004 10906281 52 17983012551200435304 10967382 1 18339926021113395774 11578080 2 17387685016523516999 12035758 1 18122629624036607008 12553582 1 18343026600706124745 12788726 201 18339645525146564034 13140716 1 17980471579295219400 13402501 40 18189340237373692723 14251757 17 17750222635122798493 14787075 74 18335145327170754647 14790565 3 18266751366022468617 14931854 50 18409457968418129142 16752209 62 18409170978724671036 17492 54 18336276737794548366 20691752 17 18188507794942997298 20905425 154 18340769226114553958 21421861 104 18043814182468332561 23419403 2 17107566824260926390 23557571 272 17768228142522859482 23558518 356 18121513353562492336 23559900 14 18118108178736257515 266924 87 18335137553343265525 2748010 2 17907867558522956148 283562 15 18411146809657250872 2871803 45 18410296899905656452 352729 6 17693934099142474293 463206 1 18339920515039656263 484985 159 14395405830344024036 6443956 14 18413107286149910005 70251023 43 18197226845069566827 7471813 234 18121759665252184278 81228 2 17619342105238551051 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.98 8.04 4.17 1.4 7.48 2.08 0.06 -3.13 3.41 -0.91 -1.88 -0.09 0.1 0.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1068.585 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 270.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 3 12 10 14 15 13 18 17 11 19 2 5 9 4 8 6 7 20 16 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.3 10 0.38 11 0.09 12 0.14 13 0.09 14 0.28 15 0.42 16 -0.12 17 0.14 18 -0.29 19 -0.12 2 -0.43 20 0.71 21 0.71 22 -0.3 23 0.71 24 -0.12 25 0.14 26 -0.3 27 0.1 3 -0.43 39 0.15 4 -0.43 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.57 6 -0.57 7 -0.57 8 -0.04 9 -0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 2 10 12 16 20 rings 5 3 15 18 19 21 rings 26 6 4 2 0 0 0 0 1 1