441335 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 17 17 8 8 8 8 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 18 18 18 19 19 19 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 10 26 11 50 15 52 21 28 8 11 13 18 9 12 29 10 17 30 15 16 14 21 14 31 32 15 33 34 22 35 36 20 23 24 19 37 38 39 40 41 20 42 43 25 26 44 45 46 47 48 49 27 51 28 53 54 55 28 56 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 7 8 11 13 18 1 1 8 7 12 9 29 2 1 9 8 10 17 30 1 1 10 1 9 15 16 1 1 11 3 7 14 21 1 1 14 11 12 22 35 1 1 15 4 13 10 36 2 1 16 10 20 23 24 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 1.4327 -6.0026 -3.1236 0.3004 -5.2764 6.3576 -1.8151 -0.915 0.5048 1.228 -3.1316 -1.7742 -1.1526 -3.2245 0.312 2.6956 1.3294 -2.0548 2.7503 3.434 -4.3516 -3.8502 2.7246 3.4491 4.6066 -4.3515 4.6174 5.2814 -0.8136 0.4113 -1.6901 -1.4669 -1.1273 -1.727 -3.8112 0.7293 0.8444 1.3633 -2.6687 -2.5715 -1.1313 2.7253 3.3117 -3.2588 -4.8639 -3.9131 2.0439 2.4726 3.7296 -2.8204 3.0113 -0.222 5.1005 -3.9343 -3.8091 5.1056 -0.0891 -2.4613 0.1944 -2.1106 0.1176 -0.1346 -0.1484 1.0752 0.9341 -0.3402 0.3509 2.2635 -1.3868 1.8436 -1.6089 -0.4819 2.2212 -0.3927 2.0834 0.8494 -0.427 2.7816 -0.7719 -1.6448 0.9509 -1.8871 -1.5446 -0.2358 1.1839 0.8038 2.4372 3.1857 -1.2999 -2.2885 1.9447 -2.4165 3.0563 2.5013 0.3859 -1.3435 -0.4299 2.0384 2.9915 2.821 2.4575 3.7999 -0.1333 -1.8116 -0.6097 -0.6841 -2.6364 -2.9306 1.9066 -2.4774 -2.1057 -2.4157 -1.8562 -0.6598 -1.7962 1.4317 0.608 -1.4119 0.2838 -0.0055 0.5703 -0.0233 -0.3824 0.4265 -0.3596 0.0626 0.1007 0.592 0.3741 1.8015 0.916 0.3803 0.0071 -0.9656 2.1147 -0.0427 -0.2655 -0.3837 -0.6846 -0.8323 -1.0953 1.6531 1.5057 -0.0783 -1.4494 -0.1271 0.9849 -0.5135 0.8939 -0.6857 2.2649 1.969 2.3819 2.0113 0.664 -1.8863 -1.2217 -0.5674 2.6843 2.3497 2.5278 -2.0614 0.0493 1.4368 -0.4054 0.4347 -1.2997 -1.1058 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BBF700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.8763 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.84 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 17703801344814252436 10366900 7 18040434425236910721 10498660 4 18335698287246458072 10863032 1 18338510842063438088 11578080 2 17315063356188791263 11961588 58 17386009533044517378 12011746 2 18408889542328611556 12107698 1 18413108376675698116 12166972 35 18260272966533822476 12236239 1 17967536731812659278 12403259 226 18413383241814232969 12403259 415 18341889684219269760 12616971 3 13758352288770350050 12788726 201 18334006220787953915 12916754 54 18273215317930500377 13140716 1 17474655626193316609 13224815 77 18260266330555921273 13782708 43 17131830975617092503 13944108 23 16388439834181787989 14787075 74 18334858354651365515 14955137 171 17632297921299887945 15142383 8 14979689762001841363 15196674 1 18411417280653176208 15238133 3 18042393648179822928 15788980 27 13686292465681169170 16945 1 18272077327669601000 17349148 13 17749107790240216211 17492 89 18413100645909177703 18608769 82 18262527020873061114 19591789 44 18412541020281081267 19862831 5 18412263896322571344 200 152 17632578257640636721 20028762 73 18131346453385490159 20691752 17 17385440990474302344 21033648 29 18335695044461870736 21267235 1 18341618170036459951 21279426 13 18267023856490955564 21857420 4 15402112457179817422 221357 26 18413387656939814733 22393880 68 18409159987428580852 23522609 53 18054543349802856961 23557571 272 18273500057129711759 23559900 14 18343297050655209232 296302 2 14923948946685324168 350125 39 18410015416634663281 46194498 28 18059581329872209716 465052 167 17775291577545580550 474 4 17168438150844909356 5104073 3 18201714033420307912 59755656 215 18411138017895762175 633830 44 18336819797590872060 7495541 125 17561080332454576946 9709674 26 18337952397504187241 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 556.49 11.82 2.59 1.42 0.06 0.64 -0.13 -3.69 3.54 2.13 0.05 -0.54 -0.19 0.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1181.927 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.29 10 0.29 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.29 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.35 27 -0.14 28 0.54 3 -0.68 4 -0.68 5 -0.57 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings 28 8 8 0 0 0 0 0 1 6