449459 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 47 48 49 50 51 52 53 54 55 56 57 58 8 8 7 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 25 27 28 28 28 29 29 29 13 21 26 58 20 28 29 5 6 8 7 9 10 11 12 30 31 14 15 18 19 16 32 17 33 34 35 36 16 17 22 37 23 38 39 40 24 41 25 42 21 43 44 45 46 26 47 26 48 27 49 27 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 4 6 8 5 7 9 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 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 3.7246 -5.0247 6.9632 -1.7375 -2.2954 -0.3203 -3.7743 -2.6169 -1.5019 0.598 0.1208 -4.5717 2.3891 -3.2381 -2.7601 1.9573 1.4801 -1.3874 -0.9027 6.0224 4.6003 -4.0563 -3.5781 -0.6415 -0.1571 -4.2264 -0.0265 6.6275 8.3337 -3.9033 -4.2171 0.2704 -0.5811 -4.445 -5.6384 -4.2826 -3.1073 -2.2607 2.6112 1.8196 -1.8556 -0.999 6.2697 6.0784 4.3055 4.5494 -4.5575 -3.7027 -0.5383 0.3221 0.5547 5.7309 6.4986 7.4228 9.0458 8.4802 8.5965 -5.0273 0.4822 4.5451 0.9961 0.0071 -1.2223 0.1306 -1.4512 1.2222 -2.4768 0.3276 0.052 -1.7299 0.3664 1.6107 1.8884 0.4459 0.1704 -3.181 -2.9008 0.807 0.6812 2.74 3.0176 -4.3597 -4.0796 3.4435 -4.8089 2.2015 1.0746 -2.2898 -0.5929 0.3899 -0.1021 -0.9468 -1.7936 -2.6836 1.0734 1.5629 0.5938 0.1081 -2.8389 -2.3409 -0.108 1.6265 1.61 -0.1719 3.0674 3.5565 -4.9266 -4.4294 -5.7263 2.0633 3.0802 2.4329 1.1585 1.9302 0.1611 4.9057 1.1118 -0.187 -0.5711 -0.0531 -0.3149 0.2498 -0.5894 -0.0896 -0.3009 -0.7817 1.5705 0.6791 0.8267 1.0711 -1.2808 -0.4922 1.8602 0.8806 -1.4697 0.5325 0.0099 1.0383 -1.3137 0.8939 -1.4564 -0.1543 -0.2745 -1.3283 -0.0667 -1.2863 -1.106 -1.8169 2.3867 1.4307 0.4397 1.1312 2.0055 -2.1883 -1.3443 2.8901 1.7991 -2.3958 1.0866 1.262 -0.4891 -0.679 1.9451 -2.2491 1.8144 -2.3661 -0.264 -1.9403 -0.6857 -2.0477 -0.8953 0.6026 0.4784 -1.0904 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006DBB300000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 104.9846 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18202291282158887297 10190206 1 18271789230322910013 10369192 42 18337115566477869165 105312 117 18412827967246678412 10675989 125 17909838639379988136 107951 10 18343021073257678374 11049842 53 18195226842440633186 11578080 2 18198072370217370793 12390115 104 18412547591396635857 12788726 201 18265596857570115019 13140716 1 18266456495316477427 133893 2 17695070998687298691 13690498 29 18054789748482598966 13911987 19 18338505332069660893 14251757 5 18266456697111206010 15042514 8 18122626329844864523 15230672 131 18338237064829223438 15439362 3 17978228253626407109 15463212 79 18335128813295340498 167882 2 18052252899762421851 18785283 64 17904475204295036067 19304144 158 17985545805291681784 21033648 29 18200579363491628640 21120745 212 17975422630511486212 21756936 100 17749111093176010632 21796203 349 17394483589467202563 23559900 14 17983008144763832760 24771750 20 18198062473774535503 283562 15 18411411839662945583 3411729 13 18049718517149720547 4015057 19 16128363935317117248 4058900 60 18197788695653337360 5265222 85 18341613759073281530 57527295 17 17060050398453219733 58260988 587 18051699841598809401 6327066 14 18262795143261230829 6898599 12 18336829801129387020 9896288 288 18334581256515517731 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 580.09 13.69 5.9 1.43 37.41 4.37 -0.08 -15.65 1.62 -8.49 1.24 0 0.09 -0.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1241.294 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 323.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 4 2 6 7 3 5 9 8 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.36 10 -0.15 11 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.27 21 0.28 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.27 29 0.27 3 -0.81 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.06 40 0.15 41 0.15 42 0.15 47 0.15 48 0.15 49 0.15 5 -0.17 50 0.15 51 0.15 58 0.45 6 0.03 7 0.14 8 0.03 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 7 1 1 acceptor 1 12 hydrophobe 1 2 donor 1 3 cation 6 6 10 11 13 16 17 rings 6 8 14 15 22 23 26 rings 6 9 18 19 24 25 27 rings 29 0 0 0 1 1 0 0 1 2