4086205 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 8 8 8 7 7 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 2 2 3 4 4 4 5 5 5 6 6 7 8 8 9 10 10 11 12 12 12 14 14 14 15 15 15 16 16 16 7 15 9 16 13 6 13 18 12 13 23 7 8 10 9 17 11 11 19 20 14 21 22 24 25 26 27 28 29 30 31 32 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.7655 -2.5563 2.0357 1.0941 3.3882 -0.2808 -1.1927 -0.7388 -2.1088 -2.5627 -3.0208 4.6498 2.1506 4.4474 -0.5699 -3.9696 -0.0953 1.3632 -3.2784 -4.0973 5.2004 5.2125 3.4063 3.9685 3.9563 5.4395 -1.5192 0.1613 -0.1889 -4.4258 -4.1462 -4.4365 -2.7982 2.3914 1.436 -0.7071 -0.4301 -0.4606 -1.5101 0.8507 1.1123 -1.2485 0.0627 0.2696 0.2189 1.7632 -3.5372 2.587 1.7141 -1.6825 -2.0618 0.1944 -0.1379 0.0412 -1.4399 2.2231 2.0393 2.2306 -3.6583 -3.043 -4.5274 2.2812 3.6622 2.0989 -0.3673 0.1438 0.0796 -0.1447 -0.1009 -0.1291 -0.24 -0.0001 0.0179 -0.222 -0.0932 -0.0212 -0.0434 0.1291 0.8364 0.1551 0.0904 -0.2465 -0.3089 -0.0867 0.8322 -0.9315 -0.203 -0.7416 1.068 0.1832 1.3677 1.4839 0.572 -0.7925 0.2624 1.0174 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003E59BD00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 67.3928 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.494 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17618222144887168838 10608611 8 18271241720392035400 11357001 24 18190748724295177107 12173636 292 18410853274069059780 12390115 104 18271263645836273121 12500047 106 18413384345952734584 12532896 13 18410578348917644151 12644460 14 17831874443001985499 13380535 76 18413951689446963182 14123255 52 18266458715645777161 14178342 30 18263067977031916266 15042514 8 18192719058054700795 15442244 35 18410007707347422754 15475509 35 16230857969827735457 16945 1 18338521970471388567 1741750 31 18413388713639121088 17834072 32 18412547578564741104 204376 136 18338802204382165009 20510252 161 18343024414805213233 20645477 56 18411986857825622204 20645477 70 16773250530633149252 20671657 1 17907303148159406383 212916 134 18198320910799364968 21499 59 18266452118892431005 21524375 3 18270678658611007541 23402539 116 18270674393898562415 23419403 2 13180445760581603559 23557571 272 18200043957574698996 23558518 356 18334862744150536142 23559900 14 18130224849183596254 2748010 2 18267035976625148015 305870 269 18263925432270461595 3071541 12 17836087771338271415 3091708 16 9196626940791021235 4214541 1 18411981373611236652 43471831 8 18334856065708564531 5104073 3 18409727361752134376 54173680 148 18120938566362997402 559249 180 18339358575015407478 5939293 188 16970829187593339461 633830 44 18200029512892580141 7364860 26 17907579125546537511 81228 2 18122613109908432763 8809292 202 18265897045740192794 9709674 26 18342744061211028006 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 301.7 7.54 3.32 0.66 8.3 1.88 -0.04 -5.75 -0.13 -2.81 -0.62 -0.07 0.17 -0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 615.475 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 175.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 3 6 4 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 20 1 -0.36 10 -0.15 11 -0.15 12 0.3 13 0.69 15 0.28 16 0.28 17 0.15 18 0.37 19 0.15 2 -0.36 20 0.15 23 0.37 3 -0.57 4 -0.55 5 -0.73 6 0.12 7 0.08 8 -0.15 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 6 7 8 9 10 11 rings 16 0 0 0 0 0 0 0 1 3