5716457 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 8 8 8 8 7 7 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 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 19 19 20 21 21 22 22 24 24 25 25 26 27 20 23 23 6 6 7 8 9 26 10 11 12 28 29 13 30 31 14 16 15 17 14 32 33 15 34 35 36 37 38 39 18 40 18 41 19 20 42 21 22 24 23 25 27 43 26 44 27 45 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 19 18 42 20 1 21 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 -0.9585 -2.405 -7.4348 -7.3076 5.3965 -6.7644 4.029 6.1482 6.1365 3.3193 3.308 5.334 5.3116 4.029 4.0054 1.949 1.9376 1.2623 -0.1583 -1.1722 -2.5837 -3.2074 -2.1933 -3.3279 -4.5839 -5.3466 -4.7228 6.4134 7.085 7.074 6.4003 5.9057 5.1182 5.0974 5.8747 4.2321 3.3885 3.3581 4.2051 1.425 1.4048 -0.3786 -2.8557 -5.027 -5.299 0.1046 0.2639 -0.1099 0.0821 0.0119 -0.0179 -0.0145 -1.2398 1.2589 -1.2368 1.1833 -2.3488 2.4398 -2.5495 2.521 -1.2543 1.146 -0.0678 -0.0961 -0.0182 -0.0439 0.0641 0.1572 -0.1469 0.0761 -0.0267 -0.1375 -1.513 -1.1139 1.2197 1.3895 -3.2832 -2.0831 2.3193 3.3723 -3.0066 -3.2354 3.2729 2.8401 -2.2072 2.0778 -0.1918 -0.2327 0.1636 -0.2185 -1.1875 -2.987 1.2502 -0.9329 -0.0965 0.1937 0.1894 -0.0999 0.0735 0.2341 0.4024 -0.7518 -0.4187 0.0092 0.3621 0.5354 0.7023 0.7683 1.079 0.1926 0.4734 -0.7503 -1.7939 1.6357 -0.8884 0.2755 1.5299 0.929 -0.6549 -0.4933 1.1304 -0.7656 -1.7949 -1.4888 -0.3027 0.9854 -0.5576 -0.1043 1.3924 0.5859 0.884 2.1402 2.6085 -1.8748 2.4487 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005739E900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 83.9716 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.987 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17168422774862320616 10299344 5 17989488524458560687 10411042 1 18123191196340104554 10670039 82 15357975595704770366 10673678 19 17751940240058842676 11497681 19 18196085763001913991 11796584 16 15195280967442662876 12236239 1 17704354363838031802 12403259 415 17821442452613075956 12516196 113 17748828527472434301 12616971 3 18060412513301993382 12730499 353 18113899355925971586 12788726 201 17060070224201606754 12916748 109 16370722621806773352 13533116 47 18272933812683270938 13782708 43 17894910689657179362 14170010 4 18411417315798703440 14251764 18 17346597478490802427 14294032 229 14780096447473392367 14933364 13 18407761426382421409 15131766 46 18127401482979799837 15183329 4 16845580832775926457 15419008 47 17676205762709102876 15537594 2 17846495950312226260 1577012 14 17561089098862526113 15961568 22 16443634609710783980 17844677 252 18337957796341660892 1813 80 17915750786622576046 20157964 124 18410858776591942328 20511986 3 17418082218460047400 20612939 158 18413111662837239648 20645477 70 18410011023210095850 21033648 29 17968362507615347892 21267235 1 18200599090940783854 21792961 116 17968668108457510218 22122407 14 18200610175919384833 221357 26 18335981991485190688 2297311 6 17095245796086980493 23081809 10 17775573026641516353 23522609 53 17631475469370176289 23557571 272 17095241389049673316 23559900 14 16588316002823889903 255183 451 17914065196896360286 2747138 104 17022913358813538001 3004659 81 16128657457386987730 335352 9 18411989062188174622 3383291 50 16371019546424297449 34797466 226 17313112951378694502 3633792 109 18410290277667440057 4073 2 18188215410855396122 46194498 28 17967535671140399660 5104073 3 16951108583008030377 5281201 14 18334011658306032756 54039377 194 17987523615850179758 5486654 2 15285361721533504473 59755656 215 17749390338647820290 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 522.21 18.56 1.91 1.49 15.52 0.01 0.75 -0.05 -0.09 -5.6 0.09 2.32 0.04 0.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1172.472 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 276.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.23 10 -0.14 11 -0.14 14 0.14 15 0.14 16 -0.15 17 -0.15 18 0.03 19 -0.18 2 -0.57 20 0.05 21 0.03 22 0.09 23 0.63 24 -0.15 25 -0.15 26 0.13 27 -0.15 3 -0.52 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.84 6 0.91 7 0.1 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 5 1 20 21 22 23 rings 6 21 22 24 25 26 27 rings 6 5 7 8 10 12 14 rings 6 5 7 9 11 13 15 rings 6 7 10 11 16 17 18 rings 27 0 0 0 1 1 0 0 1 1