646447 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 16 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 15 16 14 16 11 14 15 18 17 18 17 26 27 18 28 29 8 9 19 20 10 21 22 11 13 11 23 24 13 14 15 25 16 17 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 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 -0.5904 1.9928 -1.8292 -3.8444 -3.7933 -3.941 3.901 4.9345 2.6431 4.3871 2.9048 0.3181 1.3333 0.7218 -1.1156 -1.7371 -3.1255 -3.1599 3.885 4.0908 5.0202 5.9316 4.6826 4.6997 1.094 -4.804 -3.2669 -3.4818 -4.9489 -2.1718 -1.5535 1.5074 0.1701 -2.2081 2.5056 1.5952 0.5456 0.7939 -0.8178 -0.5681 0.2483 1.234 -1.0875 0.348 -0.8999 -0.9691 1.3277 2.4477 1.937 0.5587 0.7478 -1.0489 -1.6221 2.2921 -2.2236 -3.0712 3.4058 2.4331 -0.0034 0.0379 0.0098 -0.0241 -0.0423 -0.0062 0.0998 -0.336 0.0487 0.1083 0.0482 0.0244 0.0452 0.021 0.0089 -0.0081 -0.0251 -0.0069 -0.5849 1.1224 -1.4316 0.0674 1.1366 -0.5628 0.0574 -0.0539 -0.043 0.0068 -0.018 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0009DD2F00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 50.4149 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18186798059116066301 10062212 137 18339632378341757538 10411042 1 17545884188437936362 10608611 8 18411979174018268936 10616163 171 18411702105636039871 10646746 165 18412263934908575212 10967382 1 18266740177578856186 1100329 8 16900465940968682696 11132069 177 18410289194581450272 12107183 9 17903067833484833082 12173636 292 18411414020725233805 12390115 104 18270982170922781545 12403259 226 18270112556051468185 12403259 415 18202281441903521712 13140716 1 18264487295465327531 13380535 76 18411419505509642966 13675066 3 18131627898581330314 14144814 61 18410009948782339642 15042514 8 18122348136318198027 15196674 1 18410573989889556074 15442244 35 18265893558284666834 15536298 74 18413952784927036198 16945 1 18267300026560718970 17492 89 18410855460319137706 17804303 29 18341053007610164396 18186145 218 18202293484875521472 200 152 18060696217192754607 20510252 161 18343304798860172313 20645477 56 18336549313910517685 20645477 70 17203061720506192414 21267235 1 18410301336443725798 21421861 104 17534618214579044194 21501502 16 18408599240814468451 221490 88 18338241569421053314 23366157 5 17969788475676426722 23402539 116 18340761623959207942 23402655 69 18341891861915076564 23463225 33 18407758127741737622 23557571 272 18272379688708223277 23559900 14 18199749142419004198 2748010 2 18411142402777796383 3004659 81 18262245426934978574 335352 9 18266740173801003374 350125 39 18410859897330863361 3545911 37 18411702058522988989 4214541 1 18410856551176695876 474 4 17024596822726875284 4990 188 18130516275319762300 5104073 3 18410291411005985554 559249 180 18337387150513882890 633830 44 18410853235662351942 69090 78 18342454880667193230 7364860 26 18124313805151855606 77779 3 18410576193128670652 9709674 26 18411706512541614870 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 349.38 8.85 2.27 0.61 2.96 0.02 0 1.91 -0.28 -1.81 0.01 0.09 -0.01 -0.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 782.15 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 189.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.08 10 0.14 11 0.17 13 -0.15 14 0.3 15 0.26 16 0.04 17 0.41 18 0.72 2 -0.57 25 0.15 26 0.4 27 0.4 28 0.4 29 0.4 3 -0.57 4 -0.62 5 -0.9 6 -0.9 7 0.14 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 5 donor 1 6 donor 4 3 4 6 18 cation 5 1 12 14 15 16 rings 5 7 8 9 10 11 rings 6 2 9 11 12 13 14 rings 6 3 4 15 16 17 18 rings 18 0 0 0 0 0 0 0 1 9