7067772 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 8 8 8 8 8 8 8 7 7 7 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 3 3 4 4 5 5 6 7 8 8 8 9 9 9 11 11 11 12 12 13 13 14 14 15 16 16 18 18 18 14 15 11 27 13 28 15 29 16 30 17 10 12 17 26 10 17 18 12 13 19 15 20 14 21 16 22 23 24 25 31 32 33 1 1 1 1 1 1 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 11 2 13 12 19 2 1 12 8 15 11 20 2 1 13 3 11 14 21 1 1 14 1 13 16 22 1 1 15 1 4 12 23 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 -2.3629 -0.1317 -2.7966 -0.4751 -5.0056 2.1082 4.8406 1.2049 3.5402 3.6728 -0.7697 -0.1644 -2.2746 -2.9658 -0.9944 -4.4487 2.2729 4.7499 -0.5714 -0.1477 -2.4419 -2.8766 -0.9186 -4.6021 -4.9939 1.3553 -0.2975 -3.7019 -0.717 -4.5165 5.409 5.2527 4.5176 -1.1445 2.2866 2.2234 -2.4197 -1.3658 1.0819 -1.0613 -0.3071 0.0315 -0.8917 1.1056 -0.1078 1.2145 -0.1255 -1.3705 -0.0909 0.3217 0.6196 1.066 0.0856 1.5383 -0.4096 -1.6898 0.1291 0.6459 -0.8542 2.3452 2.423 -3.259 -2.0163 -0.1812 1.2095 1.2739 -0.4403 -0.1403 0.955 -0.9225 0.2673 -1.5284 1.4905 0.0652 -0.0395 1.124 0.3499 -0.3623 0.0944 0.3593 -0.1064 0.0038 -0.5688 -0.6009 1.4281 -1.4436 -0.9409 1.4167 0.9411 -1.0579 0.5995 0.9052 -1.0967 0.6635 -0.4954 -0.265 -0.9494 0.1713 -1.4452 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 006BD87C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.8238 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.961 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18408884040665402903 11132069 177 18270124509077289057 12236239 1 18187086161232231988 12839892 36 18341323401524402363 13140716 1 18127415777094327219 13581323 91 18343019986672786308 13690532 89 18187081758489885291 13862211 1 18341608257151837559 14178342 30 18127984013862554009 14420673 8 17763742088560164370 15042514 8 18270683198518696215 15209294 21 17489041348936905673 15536298 74 18058174925029162686 15669948 3 18341894142890792534 16945 1 18272100413324454253 17862501 102 18407758131746645635 1813 80 17386853812257459230 18522853 276 18411985784062601773 200 152 17894910737170168785 20510252 161 18060428979790232225 20645477 70 16660353763093345482 21267235 1 18337402599109995182 2297311 6 18130238090298796588 23402539 116 18273208716586826703 23463225 33 18335704918432915334 23557571 272 17703523124600228548 23559900 14 17916596324017530294 23598291 2 17968387745096289364 2748010 2 18054245236760144615 4072396 5 18412260610788562827 4340502 62 14189303694419636231 43471831 8 18339364050349851063 465052 167 18189063143548577611 474 4 17533227594637777676 5104073 3 18408324367397801264 5374978 207 18341609343567105792 573450 72 18336543828614619864 77492 1 18186806880946944828 90316 7 18262515888581911340 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 314.4 9.17 1.94 1 3.87 0.18 0.07 -1.66 1.86 -1.07 -0.01 0.95 -0.07 -1.21 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 625.888 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 182.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 29 20 37 6 4 44 43 22 41 36 31 35 8 14 7 38 42 27 17 11 32 2 46 30 19 10 21 24 23 18 26 45 39 12 3 28 40 9 34 13 5 16 25 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.56 10 -0.02 11 0.28 12 0.3 13 0.28 14 0.28 15 0.56 16 0.28 17 0.69 18 0.3 2 -0.68 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 30 0.4 4 -0.68 5 -0.68 6 -0.57 7 -0.16 8 -0.73 9 -0.18 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 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 8 donor 6 1 11 12 13 14 15 rings 18 5 5 0 0 0 0 0 1 2