69491763 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 17 9 8 8 7 7 7 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 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 11 11 12 13 13 15 15 16 17 17 18 18 19 20 21 22 22 22 23 23 23 19 20 12 22 14 23 10 15 26 9 16 10 16 9 10 11 13 12 24 14 14 25 17 18 29 19 27 20 28 21 21 30 31 32 33 34 35 36 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 4.9993 5.4675 -3.4325 -5.2086 1.1015 -1.6464 0.6099 -1.1876 -2.0741 0.1482 -1.646 -2.9956 -3.4193 -3.8829 2.4696 -0.3279 2.9933 3.3053 4.3527 4.6648 5.1885 -3.4375 -6.0422 -0.9718 -4.1287 0.7839 2.3482 2.9111 0.0103 6.2498 -2.4224 -4.0933 -3.817 -7.066 -5.7209 -6.0272 -1.3091 2.0756 2.4145 0.2868 0.2806 -2.7965 -2.0201 -0.4426 -1.5271 -0.7614 0.8805 1.1308 -1.2477 0.0653 0.3512 -2.974 -0.4233 1.1954 -0.3534 1.2652 0.4909 2.9789 0.4396 1.7301 -2.0696 1.041 -1.0743 1.8038 -3.9989 0.5557 3.0086 2.4064 4.002 0.6152 1.2979 -0.47 -2.3324 1.413 -0.2243 -0.4322 0.5905 0.2606 0.5965 0.2466 0.1438 0.4746 0.1228 -0.105 -0.0843 -0.2085 0.2839 0.4805 -0.7514 1.0148 -1.0556 0.7105 -0.3247 -1.5348 0.7151 0.1926 -0.1692 1.1854 -1.3369 1.8247 0.5734 -0.5501 -1.943 -2.1982 -1.4654 0.3736 1.3135 1.3238 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04245C3300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.6775 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.772 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17543909461396698771 10498660 4 18335977558662521701 10670039 82 17895766088660827836 12173636 292 18335414664717398039 12236239 1 17095519630285229402 12390115 104 18268156357937267785 12403259 415 18411139095600393269 12596602 18 16153716456739037056 12788726 201 16809566475848904274 12916748 109 18333733524170293488 13140716 1 18117281578457948225 13402501 40 18343299309749965336 13544592 145 18342184341109572670 13911987 19 16844173557388836152 14251757 17 18272935999037902304 15042514 8 18189902105222423291 15375358 24 18200876287855507858 15575132 122 17749393637683850877 18186145 218 18343588417104665296 200 152 16128381458562092482 20645477 56 18411701027614663720 20645477 70 17346888832177144014 21033648 29 18411407410760834313 21065201 7 18408605890046367394 21315764 268 18335128813348672300 221357 26 18060139808158325784 22224240 67 18409454696333609283 22393880 68 18341051826721297542 23366157 5 17534620413344453723 23402539 116 18339915030054858014 23536379 177 16558755594267299339 23557571 272 18196091260111120650 23559900 14 18272093820860904110 3298306 158 18270967847455146382 3545911 37 18342459257528888264 495365 180 17704064106460562578 5104073 3 18115868495431087761 5281201 14 18272940427291882124 5283173 99 18413107264864964744 59755656 215 18339648849741726527 633830 44 18129937879999669876 9709674 26 18200317748707100382 9981440 41 18186516584197384995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 441.24 12.91 2.75 1.28 3.41 0.35 0.56 -5.54 1.77 -1.52 0.11 1.71 -0.23 2.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.215 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 243.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 62 47 17 57 27 71 11 55 69 23 56 12 58 72 53 46 9 65 10 34 67 20 63 21 35 13 32 73 2 70 64 3 22 33 48 18 51 49 6 61 66 8 59 60 45 29 14 41 28 68 43 26 30 44 31 42 37 25 15 52 24 16 50 54 4 19 5 36 39 7 38 40 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 0.41 11 -0.15 12 0.08 13 -0.15 14 0.08 15 0.1 16 0.47 17 -0.15 18 -0.15 19 0.18 2 -0.19 20 0.19 21 -0.15 22 0.28 23 0.28 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.36 5 -0.6 6 -0.62 7 -0.62 9 0.31 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 3 acceptor 1 4 acceptor 1 5 donor 3 5 7 10 cation 3 6 7 16 cation 6 15 17 18 19 20 21 rings 6 6 7 8 9 10 16 rings 6 8 9 11 12 13 14 rings 23 0 0 0 0 0 0 0 1 3