24096 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 8 8 8 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 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 14 16 13 14 6 7 21 22 8 23 24 9 25 26 10 27 28 11 29 30 12 31 32 13 33 34 14 35 36 17 18 37 19 20 38 39 40 41 42 43 44 45 46 47 48 49 50 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6.7802 -6.7823 5.7891 -5.7929 0.6593 -0.628 1.8965 -1.901 3.1847 -3.1878 4.4379 -4.4409 5.7201 -5.7231 8.0727 -8.0749 9.0354 8.5411 -9.0301 -8.556 0.6624 0.6897 -0.6411 -0.6326 1.9062 1.8527 -1.8744 -1.9154 3.2348 3.163 -3.241 -3.1576 4.4773 4.3981 -4.4876 -4.3933 8.0318 -8.0299 8.6725 10.0358 9.1096 7.849 9.5364 8.5736 -8.6581 -10.0302 -9.1078 -7.8691 -9.5518 -8.593 -0.5721 0.5682 1.5106 -1.5156 0.4361 -0.3913 -0.4652 0.4606 0.3622 -0.3696 -0.5114 0.505 0.2892 -0.2942 0.0419 -0.0449 -0.8498 0.2834 0.853 -0.2962 1.093 1.0802 -1.0461 -1.0455 -1.107 -1.1244 1.1444 1.0842 1.0163 1.0213 -1.0288 -1.023 -1.1479 -1.1505 1.1361 1.1495 1.0007 -0.9999 -1.0105 -0.4091 -1.8384 0.9449 0.7378 -0.6554 1.0208 0.4135 1.8383 -0.9619 -0.7501 0.6386 -0.1298 -0.1256 -0.104 -0.1058 0.0874 0.099 0.0601 0.1032 0.01 0.0396 -0.0459 -0.0221 -0.1053 -0.0978 -0.1559 -0.1676 -0.9251 1.271 -0.9389 1.2533 -0.7908 0.9743 -0.7813 0.9797 0.9493 -0.8154 -0.7543 1.0055 0.8896 -0.8671 0.915 -0.8413 0.8454 -0.9355 0.8728 -0.9072 -0.6882 -0.7064 -1.9461 -0.9746 -0.4589 1.8027 1.2908 1.8349 -1.9553 -1.0006 -0.4663 1.7863 1.261 1.8237 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00005E2000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 11.8288 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11315181 36 18131072650189923819 11638347 137 16515680027436890074 13885169 127 18341896268920852241 14123256 10 18410856555344828811 14251764 18 18410573963676614896 14251764 46 16415480454301941918 14428016 248 15719399416585934302 16120349 18 15841543107450006016 20621476 8 18186800283871870941 21362267 313 16805872988747218320 22224240 67 14836122160691588317 232437 2 15123789587158806541 23521765 1 18341895190345678861 28498 318 18342739602834033798 33684 2 18410573980856490339 4325135 7 18411138034616507004 5283156 175 17775569728444242510 67123 10 18410856572524691469 8209 1 18410573985151451149 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 388.11 37.01 0.97 0.87 0.19 0 0.13 0.09 -0.74 0.01 -0.07 -0.01 0 1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 725.385 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 243.3 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 7 59 15 19 49 22 14 17 21 50 37 16 4 70 58 32 60 18 48 38 42 29 5 6 46 71 61 66 28 53 27 40 65 33 36 12 34 68 67 63 31 54 51 9 52 23 55 62 41 56 45 47 69 44 72 39 64 2 13 26 43 30 25 35 11 3 8 24 20 57 10 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 10 1 -0.43 11 0.06 12 0.06 13 0.66 14 0.66 15 0.28 16 0.28 2 -0.43 3 -0.57 4 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 4 acceptor 3 15 17 18 hydrophobe 3 16 19 20 hydrophobe 20 0 0 0 0 0 0 0 1 1