123802 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 8 8 8 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 16 17 17 18 18 20 20 21 22 22 13 16 14 31 17 34 16 35 18 36 19 39 20 40 19 21 22 41 12 21 30 13 14 23 17 24 15 25 16 26 27 19 18 28 20 29 32 33 22 37 38 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 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 12 11 13 14 23 1 1 13 1 17 12 24 2 1 14 2 15 12 25 2 1 16 1 4 15 19 1 1 17 3 13 18 28 1 1 18 5 17 20 29 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 -1.4733 0.9075 0.5013 -2.4352 -0.7975 -4.1264 -1.0428 -3.8214 3.3278 5.6297 2.0665 0.7688 -0.166 0.1534 -1.282 -2.1034 0.3348 -0.6118 -3.4239 -0.0911 3.2405 4.4446 0.9032 -0.2523 0.1781 -1.2633 -1.7259 1.3196 -1.5965 2.1089 0.9155 0.8512 0.0542 -0.3731 -1.9204 -1.414 4.5227 4.3362 -4.9958 -0.6857 5.5829 0.0335 -3.3452 1.4253 -1.1158 2.7901 -2.2896 5.0971 -0.3274 -0.6798 -0.3995 -0.765 -0.9268 0.2379 -2.2701 -2.3872 -1.1559 1.5707 2.7367 -1.1817 4.1037 -0.6549 -0.4963 -0.9601 0.3104 -2.3846 -2.5077 -3.3076 1.7912 2.5754 -0.7314 -3.2425 4.3423 4.1449 1.2408 -1.792 3.5189 -1.3695 0.4029 -2.3262 5.9545 0.4269 0.1931 0.1523 1.6026 -1.6486 -1.5357 0.0938 -0.0508 1.2132 1.3459 -0.0211 -0.6066 0.0099 -0.3561 -0.403 0.1061 -0.2684 0.1948 -0.1166 0.435 0.3212 0.1212 -0.7823 1.0986 -1.4483 -1.4929 1.1982 -0.2942 -0.2333 0.338 -1.6213 1.1192 -0.1827 1.4048 1.9865 -2.1187 -1.7218 -1.4368 -1.3967 0.5467 0.2369 0.4893 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001E39A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.8746 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 96.573 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18339079276663579590 11680986 33 17906452482294043075 12553582 1 18410003360318715178 12788726 201 18333449820654189250 13132413 78 18343028800051198637 13140716 1 18410569578599940849 13965767 371 17338197050782970379 14790565 3 18339093647619487904 14955137 171 18265637522251856275 16945 1 18408598149961665358 17876694 64 18041011621987528964 1813 80 18271823353194342022 18785283 64 17760371384728470513 19427546 62 17256250341464652873 20028762 73 17913776290993828807 20097449 115 18411419556848556600 20510252 161 18341051822557899922 20511035 2 17626106708314695086 20600515 1 18200045065348862758 20671657 1 17905898324428281279 20739085 24 18267324173062244265 21029758 27 18336552719202261990 21041028 32 18339369655577298529 21285901 2 17916324795789867270 21330990 113 18340772550361342224 22907989 373 18335978662843332412 23366157 5 17685769525099954494 23402539 116 18343863329403587398 23419403 2 17774139306028246712 23558518 356 18044665196105695098 23559900 14 18121776403483528795 266924 87 18267581312859939158 2748010 2 18195501852995651421 283562 15 18336266752074907634 3071541 12 17907301305322998261 34934 24 18339644426236654331 350125 39 17833277797749254515 352729 6 17764015875053908058 4175511 71 18339365291552552011 4409770 3 18190169105826621285 589210 1 17905325122187951410 68521 5 18410860932217274812 7364860 26 17907300210132821941 81228 2 18264502684290833912 90316 7 18410565180489775610 9981440 41 17264637545183680682 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 389.08 6.56 4.86 1.07 6.05 7.6 -0.03 -4.85 0.45 -2.24 -0.21 -0.12 0.18 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 789.755 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 222.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 42 4 12 5 43 7 25 45 19 36 33 13 39 35 40 41 8 46 44 27 24 37 29 11 3 15 26 30 14 32 21 18 31 2 38 22 20 17 6 10 16 28 9 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.56 10 -0.68 11 -0.73 12 0.3 13 0.28 14 0.28 16 0.62 17 0.28 18 0.28 19 0.66 2 -0.68 20 0.28 21 0.57 22 0.34 3 -0.68 30 0.37 31 0.4 34 0.4 35 0.4 36 0.4 39 0.5 4 -0.68 40 0.4 41 0.4 5 -0.68 6 -0.65 7 -0.68 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 19 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 6 8 19 anion 6 1 12 13 14 15 16 rings 22 6 6 0 0 0 0 0 1 2