4095 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 8 7 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 2 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23 8 5 15 16 4 6 7 8 5 24 25 9 26 11 13 12 14 10 27 28 29 17 30 31 18 32 19 33 20 34 21 35 36 37 38 39 40 41 42 43 44 22 45 23 46 22 47 23 48 49 50 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 5 2 4 9 26 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 38 39 40 41 42 43 44 45 46 47 48 49 50 -0.6461 2.78 -0.3242 0.4024 1.8198 -1.7767 0.5293 -0.5306 2.3222 -0.7159 -2.4936 0.2146 -2.225 1.5401 2.9024 4.082 -1.5765 -3.7905 0.9806 -3.5218 2.3059 -4.3045 2.0262 0.424 -0.1935 1.7881 2.3056 3.3095 1.646 -1.2328 0.2542 -2.1101 -0.5586 -1.6735 1.7648 1.9761 3.3993 3.5395 4.6418 3.991 4.708 -1.1009 -1.7328 -2.5554 -4.3992 0.7699 -3.923 3.1174 -5.3139 2.6236 0.7684 0.5835 0.3056 1.1113 1.6634 -0.1133 -0.9616 1.2304 2.5073 2.7298 -0.825 -2.1053 0.2627 -0.8514 -0.2568 1.1317 3.3841 -1.1986 -3.242 -0.1109 -1.9881 -0.8416 -3.1834 0.5152 1.9889 2.2976 1.9859 2.9502 3.3637 2.8935 3.2267 -1.1219 -2.1837 0.825 0.0568 -0.7058 0.2334 -1.1152 1.5817 1.8644 0.3225 3.3165 4.4426 2.8978 -1.7697 -4.1702 0.1659 -1.9437 -1.1332 -4.0679 -2.442 0.5632 -0.0451 1.098 0.7976 0.35 -0.3341 -1.3034 1.9726 -1.0694 -0.5619 0.34 1.5786 -1.2436 1.7532 0.187 -2.1381 -0.2094 0.0811 1.9311 -1.5026 1.0372 -0.8402 2.0182 1.3765 -0.0898 2.9346 1.8198 2.0974 -0.1213 -1.0496 -1.5313 1.0948 2.318 -1.7925 2.1128 2.5974 1.5013 1.0131 -0.623 -0.2083 -3.1222 -1.9082 -2.2051 -0.9043 0.6043 2.9018 -2.223 1.312 -1.0406 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FFF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 99.5007 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18270693094302330320 10863032 1 16415212181891376775 11578080 2 18193851352787935205 12633257 1 18341325678030746914 12714826 92 17832165834684077719 13140716 1 18127686252311678922 13149001 5 17688012120645828348 13583140 156 18060424633947810993 13681431 1 17678480725407729909 14142880 1 17115480383203624536 14178342 30 18267318706017412155 14223421 5 18338232644136120715 14787075 74 17126471045795106831 14817 1 12912012305704053556 15209289 33 17988364874913835506 15309172 13 18269545199477230712 16945 1 17845937441122971179 1813 80 18114762489585880033 18981168 100 18057310691809665992 20600515 1 17095250249720360789 20691752 17 18335714831328600627 20739085 24 18263654020502677169 21330990 113 18411709811044427332 22182313 1 18197770004124158078 229495 10 18200865176347838941 23419403 2 18196089936960389628 23557571 272 17749383728977604717 23559900 14 18043538213381316942 238 59 17981283942558309140 2748010 2 18125429813854042846 3250762 1 18119237364129044717 4340502 62 18199191862028311059 465052 167 18114742753842033370 474 4 18059580251260470411 5845 1 13502702255105927197 633830 44 17488467549363708009 6992083 37 17831287668432605593 7364860 26 17988656172148929811 81228 2 17677897821073271973 9981440 41 17620980574869234944 9999458 23 17916598668178649833 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 462.48 5.78 3.56 2.09 2.5 0.05 -0.25 0.75 2.47 -1.63 -1.42 0.28 -1.25 1.98 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 976.651 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 259 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 28 15 18 2 27 34 26 23 39 21 33 6 20 7 38 22 13 25 30 37 5 35 12 31 17 4 24 36 40 14 32 19 29 8 11 16 9 10 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.06 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.27 16 0.27 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 0.35 32 0.15 33 0.15 34 0.15 35 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 6 -0.14 7 -0.14 8 0.45 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 17 hydrophobe 1 2 cation 6 6 11 13 18 20 22 rings 6 7 12 14 19 21 23 rings 23 1 0 1 0 0 0 0 1 2