27402 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 8 8 7 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 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 9 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 8 15 10 16 6 27 28 5 6 17 18 8 9 13 19 10 11 12 11 10 20 21 14 22 23 24 25 26 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 3 4 13 19 3 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 -1.3875 2.5232 -4.0963 -2.1786 -0.7452 -2.9481 1.8968 -0.4275 0.2342 1.5632 0.9015 3.3138 -3.4623 3.6772 -0.958 2.0937 -2.1629 -2.706 -2.3031 -0.0871 1.2201 3.4881 4.0003 -2.6347 -4.0587 -4.0906 -3.7702 -4.5822 3.5587 4.7191 3.0432 -1.8502 -0.5265 -0.2871 1.6605 2.986 1.4238 2.043 -1.8263 -1.7956 -0.6941 -0.2657 -0.9191 0.4872 1.0807 -1.2428 -0.864 1.4595 0.911 0.3854 1.0242 3.3989 -3.1822 -1.6251 0.0219 -1.419 -2.2758 2.4933 1.8784 0.2133 1.0126 0.9604 0.1885 -2.6977 -1.9837 0.0635 1.3414 1.7579 4.0265 3.6108 3.6755 -3.3942 -3.8101 -3.4588 0.5014 0.1236 -0.3605 0.7041 0.4998 -0.6103 0.1236 0.4097 0.4052 0.2159 0.2205 -0.0805 -1.2193 -1.5582 0.3963 0.2287 1.2894 1.3485 -1.3432 0.4801 0.1381 0.4078 0.4144 -1.5631 -0.5024 -2.096 -0.0157 -1.2366 -2.0705 -1.6676 -2.0674 0.492 -0.588 1.2167 1.2121 0.1341 -0.5926 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00006B0A00000047 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 49.0302 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18192995924325112092 10967382 1 18339078323223193978 11206711 2 18411427214939139516 116883 192 18126841591158183039 12202030 40 16056037922654774980 12553582 1 18341893034673256819 12616999 72 18260826054846751310 13140716 1 18051134988578919072 14178342 30 17977649927880003202 14576447 43 18127963312220557047 14617773 55 18200033919613356753 15442244 35 17978227162730736970 15757776 16 18271522112551560886 16945 1 18410862096142895184 193761 8 18194405498326840392 20344682 6 18338524135256166472 20511035 2 17983284933683069338 20645476 183 17533787271741177214 20645477 70 18410003321965021143 21501502 16 18267027158962239696 21634736 98 18265051327929933270 23114952 82 18040993986551105174 2334 1 18338242557194959688 23402539 116 18342459278998573612 23419403 2 17179339705148775000 23493267 7 17386004035043436216 23526113 38 18113894996460287379 23552423 10 18263088708406576154 23558518 356 18190467051802270242 23559900 14 18195511624362761226 25147074 1 18265341607789814080 2748010 2 18265620883664102288 3060560 45 18196363943015424342 353137 74 18334009475956309009 7164475 11 18267296543516464789 8030462 33 18410862036013333260 81228 2 18265888060710821033 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 312.55 5.97 3.15 0.99 1.64 0.28 0.32 -1.47 2.57 -0.46 -0.52 -0.03 0.2 -0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 632.382 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 184.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 71 45 51 35 70 52 64 8 58 61 43 55 34 69 60 75 27 31 53 73 68 36 56 11 19 62 74 63 23 54 33 7 38 57 17 15 72 66 65 40 14 29 5 59 50 22 20 25 46 49 47 30 18 48 9 24 28 32 21 13 41 12 1 42 39 44 6 4 10 16 67 2 37 26 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 10 0.08 11 -0.15 12 0.14 15 0.28 16 0.28 2 -0.36 20 0.15 21 0.15 27 0.36 28 0.36 3 -0.99 4 0.14 5 -0.14 6 0.27 7 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 6 5 7 8 9 10 11 rings 16 1 0 1 0 0 0 0 1 1