2910 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 17 16 16 8 8 8 8 7 7 7 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 2 2 2 2 3 3 3 3 8 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 17 17 18 19 19 20 21 21 22 22 23 24 4 5 8 20 6 7 10 23 16 35 16 19 36 39 40 12 14 16 25 15 17 26 14 15 18 27 28 29 30 31 32 18 33 34 20 21 22 24 37 23 38 24 1 2 2 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 2 1 1 1 2 2 1 1 1 1 2 11 12 14 16 25 3 1 12 11 15 17 26 3 1 13 14 15 18 27 3 1 16 8 9 11 32 3 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 -3.6722 0.0086 -4.9514 0.2299 -0.5671 -5.5218 -5.1026 1.451 0.9464 -5.5765 3.218 3.9116 5.5438 4.3448 5.3146 1.926 4.259 5.2348 -0.4176 -1.0008 -1.2921 -2.385 -3.2232 -2.6782 3.0117 3.4401 6.5299 4.0925 4.5667 5.3187 6.0232 2.1097 3.7699 5.6796 1.5452 1.2634 -0.8781 -2.7889 -5.9384 -4.9782 -2.9411 2.1203 0.0125 2.4317 3.0861 -1.2185 1.2724 1.5176 -0.8232 0.2229 -0.1594 -1.4292 0.0954 0.9144 -1.2585 0.2367 -1.2229 -0.3041 -0.5981 0.6726 -1.6958 0.8536 -0.2556 -1.5299 -0.3208 -2.3846 0.5352 1.7448 1.3249 -1.2004 -2.0337 0.3997 -1.6845 0.1116 1.6038 -1.7859 -2.6979 1.8583 1.1625 -0.1155 -0.1328 0.0671 0.1688 1.4652 -0.8474 0.7077 0.8888 -0.6235 -0.2046 -1.4192 -0.7567 -0.1959 -0.114 -0.6433 -0.7932 -0.053 1.2604 1.3094 -0.0883 0.0345 -0.144 0.1115 0.0658 -0.0633 -1.8257 -0.4288 -0.2652 0.0256 -1.6352 -1.8877 -0.4742 1.0159 2.1032 2.1991 -1.6437 -0.1851 -0.2521 0.1971 -1.6315 -2.1851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B5E0000000A Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 65.375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.9 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411136982603123247 10906281 52 18269575912556197095 11045515 52 17894347782885448828 11646440 116 18202292411307823307 11796584 16 18259702306808305242 12107183 9 17686052795615712066 12236239 1 17967534562611640082 12516196 113 18131631205368499208 12553582 1 18336256899293316990 12788726 201 18261109613167333680 13004483 165 18188198832676999060 13140716 1 18340768242493306920 13533116 47 17203333252449418430 13583140 156 14476954614394209886 13862211 1 18410852157604532727 14251764 18 18412833499591472571 14528608 73 10519983785737333514 14790565 3 18267029345248864569 15099037 51 18409728465532257551 15183329 4 18187644683048042965 15196674 1 18339083799264129374 15788980 27 17458063772296327295 15885798 251 18408041814442151836 15927050 60 17479454990612286780 17349148 13 18060144253865851197 17492 89 17978229684262213543 17980427 23 17131845265506036081 1813 80 17603304864642838148 18222031 100 17989203759172748740 19141452 34 18272371988032626927 19489759 90 17203329992431583795 20600515 1 18342190959353846397 21033648 29 16917056755098133307 21236236 1 18341332176564470693 21267235 1 18409459072203825742 21285901 2 18270687463035333214 21421861 104 18043247938338941874 21703447 108 17624402478535396323 22950370 63 18335142015803417882 2297311 6 18271818886882054254 23366157 5 17900542581572461565 23402539 116 18272086089355490119 23536379 177 16225762995504446591 23557571 272 18130516223564052308 23559900 14 18342459270571961236 23622692 118 17914607496319734271 23845131 108 17263296028933843505 3004659 81 18187368735878904102 3178227 256 18335718156582646163 335352 9 18410576197961598127 3411729 13 17986103248521744632 34797466 226 16702026425948071968 350125 39 18339930441289065911 3680242 22 18335143042411540802 4340502 62 14549020978686693948 5104073 3 18339082708463840635 5283173 99 18041832909596846237 5374978 207 18411134732535736024 59755656 215 18270970029398629638 7226269 152 17917436380718496169 8863177 126 17751938053709343291 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.06 13.38 2.51 1.04 0.5 0.54 0.15 -4.3 0.49 -1.54 -0.02 0.41 0.15 -0.24 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 989.341 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 262.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 10 7 14 20 24 21 19 6 13 8 34 28 5 23 35 22 33 27 38 2 36 32 37 25 4 18 26 1 9 3 39 30 40 11 31 16 29 17 15 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 29 1 -0.18 10 -0.98 12 0.14 13 0.14 16 0.72 17 -0.29 18 -0.29 19 0.1 2 1.45 20 -0.01 21 -0.15 22 -0.15 23 -0.01 24 0.18 3 1.45 33 0.15 34 0.15 35 0.42 36 0.4 37 0.15 38 0.15 39 0.42 4 -0.65 40 0.42 5 -0.65 6 -0.65 7 -0.65 8 -0.91 9 -0.87 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 6 19 20 21 22 23 24 rings 6 2 8 9 16 19 20 rings 7 11 12 13 14 15 17 18 rings 24 4 0 4 0 0 0 0 1 1