9840292 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 21 22 22 11 13 9 31 10 32 13 15 12 33 14 34 23 41 23 10 12 24 11 25 14 27 13 26 28 29 30 16 17 18 35 19 36 20 37 20 38 21 22 39 23 40 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 9 2 10 12 24 1 1 10 3 9 11 25 1 1 11 1 10 14 27 1 1 12 5 13 9 26 2 1 13 1 4 12 28 1 1 21 20 39 22 40 23 2 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 1.9983 5.8191 5.3611 1.0747 3.5587 1.3862 -7.3835 -6.911 4.6103 4.3845 2.9861 3.45 2.1019 2.6942 -0.2148 -1.0419 -0.6894 -2.3568 -2.0044 -2.8379 -4.2088 -5.2103 -6.5663 4.7634 4.5225 3.502 2.8737 1.9958 2.732 3.3962 6.5327 5.2416 3.5165 0.7723 -0.669 -0.061 -2.9626 -2.3634 -4.4158 -5.0767 -8.3011 -0.5596 0.9463 -1.7959 1.5825 2.6483 -3.2066 -0.2939 -0.8989 0.487 -0.9616 -1.4369 1.3821 0.7661 -2.8394 1.1846 0.8863 1.0813 0.4802 0.6754 0.3748 -0.0487 -0.0006 -0.4529 0.5539 -1.0431 1.5737 -1.4532 0.7514 -2.8744 -3.5761 0.3501 -1.7357 2.4994 -2.541 0.9623 1.3287 0.2376 0.604 -0.4188 0.3805 -0.5815 0.3516 0.3832 -0.4081 0.3994 -0.4384 -0.0669 1.0856 -1.0627 -0.2238 0.2094 -0.1922 0.2115 -0.1624 0.3318 0.1754 1.2537 -1.1284 1.026 -1.3561 -0.2788 -0.5173 0.389 0.0185 -1.308 1.2946 1.2899 -1.2849 -1.2551 1.4257 -0.0692 0.0982 -1.3713 -1.3984 0.2883 2.2713 -1.979 1.8941 -2.3801 -1.5194 1.3951 0.8916 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009626A400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 71.8463 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 76.243 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17895486825697632482 11089746 13 10375872970370617025 11796584 16 17917715734218505335 12107183 9 17694229868060685281 12236239 1 17918277541109271457 12516196 113 18202281420507806417 12596602 18 17489870431948665019 12730499 353 18334015012226954968 12788726 201 17418103096295898345 13402501 40 18187368735615666787 13533116 47 18343022202686254001 13685833 64 18261116279536604531 13836976 161 18334580170236704204 14251764 18 17917714626438462051 14617045 38 18409453591430008215 15183329 4 18337103476708868001 15483637 11 18120938570911919483 15537594 2 18202558493011137599 17492 89 18125721180130308974 17844677 252 18408609141305345293 200 152 18342454824663878280 20028762 73 18201718410599578998 20567600 247 18342167904491647063 20645477 70 18334010579678293664 21033650 10 15648180642603988573 21197605 99 18266182914553486395 21267235 1 18271529698244482046 21285901 2 17676485021397772893 21315763 178 18202843258291226367 21623969 137 18335145301870293347 220451 1 18201723990067109301 22224240 67 18340761646046071520 23522609 53 17843709835699698993 23536379 177 18411702084889080265 23557571 272 17240196608341437085 23559900 14 18336543936632555977 239999 70 17821728355521883160 2838139 119 8646772188548125891 3004659 81 18334293149776706315 33382 64 18410012122352250675 33824 294 18408602539945418274 3472631 163 14057298514168760182 351380 3 17917988369772699519 4072396 5 16630530618402266349 42630746 31 18411982472996049500 4340502 62 18341047505841382812 46194498 28 17821446880482109988 465052 167 18059859488907229909 5104073 3 18270391677444285856 59755656 215 17967248689319386755 6025842 7 18337112362511075940 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.37 15.65 2.33 1.01 20.93 1.48 -0.03 3.96 0.36 -3.79 -0.07 0.94 -0.16 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 893.207 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 60 10 40 34 47 64 43 37 9 29 23 15 62 57 8 4 33 18 56 12 53 28 38 55 63 7 22 61 3 32 27 58 16 2 36 50 5 21 48 30 52 20 25 19 17 51 26 46 39 45 54 59 24 6 35 44 31 42 49 13 11 14 41 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.56 14 0.28 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.68 20 0.03 21 -0.18 22 -0.14 23 0.71 3 -0.68 31 0.4 32 0.4 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.5 5 -0.68 6 -0.68 7 -0.65 8 -0.57 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 3 7 8 23 anion 6 1 9 10 11 12 13 rings 6 15 16 17 18 19 20 rings 23 5 5 0 1 1 0 0 1 1