5354447 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 8 7 7 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 2 2 2 3 4 4 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 14 15 16 16 17 18 18 18 19 19 20 21 21 21 14 3 6 27 8 5 8 12 13 16 7 11 10 18 14 10 15 21 22 15 23 19 24 17 25 17 26 20 28 29 30 31 32 20 33 34 35 36 37 2 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 3 -1 2 8 4 14 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 -0.0347 0.9374 -0.1414 -2.5739 -3.6731 2.2094 3.3156 -1.2429 4.8423 4.6097 2.4867 -2.7537 -3.5231 -1.1269 3.7808 -4.9437 -2.3473 3.095 -4.0245 -5.1176 6.2258 5.4407 1.6851 -1.914 -4.4121 3.949 0.8574 -5.8116 -2.2604 4.0424 2.4958 2.6067 -4.16 -6.1053 6.9665 6.441 6.3532 2.1854 0.3942 -0.4271 -0.4744 0.321 -0.0134 0.8765 0.1685 -0.897 0.442 -1.3668 -1.8377 1.7501 1.6421 -1.8014 -0.2652 2.3799 2.3162 -2.4072 -1.6234 -1.3621 1.1432 -2.1023 -2.4678 2.3103 -2.8467 1.2574 0.3288 3.4386 2.8635 2.8029 2.4255 -3.4652 -2.069 -0.8046 -1.2255 -2.421 -0.0268 0.5331 0.5254 0.1145 -0.2472 0.2555 0.2738 0.2047 -0.3267 -0.0124 -0.0685 0.3783 -0.5303 -0.096 -0.3547 -0.3394 -0.4646 0.6073 0.2824 -0.0757 -0.6329 0.0055 -0.1013 0.6591 -0.8039 -0.6 1.0592 -0.6174 -0.6786 0.6701 -0.1679 1.5811 0.4877 -0.1496 -0.0494 -1.6973 -0.3834 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051B3CF00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 90.4936 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.476 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18270667771739103968 10616163 171 18411136905183039447 11405975 8 18341612585819183960 12107183 9 17541089871047598634 12236239 1 17240482485617187186 12403259 226 18411132533233451216 12596602 18 14620500251204911311 12916754 54 18341898506139832296 13288520 33 18411983546500483791 13402501 40 18413109467597832942 13544653 18 18342180020076943745 14341114 176 18411985766856313284 14790565 3 17618505381285754569 15196674 1 18410573998110478896 15352361 1 18410856576819665278 15961568 22 17750513060854448844 17492 89 18410291368014945130 17844677 252 18413113865659895504 1813 80 17385999628660295565 18681886 176 18410572895258419210 18927931 339 18335710429250814351 19141452 34 18272091647476005807 200 152 17917990559952682872 20374829 77 18409164402744664474 20645477 70 18131354107369820574 20871999 31 18333730191523429119 21065201 7 18334003978503580960 21236236 1 18341332211182269185 21267235 1 18409174320145904267 221357 26 18411979161017023626 221490 88 18411983581076519480 2215653 11 18341040879097151111 22393880 68 18335134246539849774 2297311 6 18408610266422765687 23402539 116 18260828181256275126 23557571 272 18341055137755661924 23559900 14 18410847776500689400 239999 70 18343022212072792886 2871803 45 18335416885141604386 3004659 81 18260264161713559194 335352 9 18409165498942344693 350125 39 18412829109871333608 4214541 1 18410856529701748985 465052 167 18131638902277279398 5104073 3 18343297042444765264 5281201 14 18411420618090672092 5283173 99 18261384516997172437 59755656 215 18335983082085332103 7495541 125 18273214214308502064 77779 3 18411136935110153704 9709674 26 18335422429822836939 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 416.34 12.73 2.65 0.73 6.86 0.54 -0.01 -6.07 -1.92 -1.09 -0.03 0.1 0.02 1.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 914.084 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 224.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 6 4 9 5 3 2 8 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.18 14 0.56 15 -0.15 16 -0.15 17 -0.14 18 0.14 19 -0.15 2 -0.46 20 -0.15 21 0.14 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.4 28 0.15 29 0.15 3 -0.49 33 0.15 34 0.15 4 0.09 5 0.03 6 0.1 7 -0.14 8 0.36 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 12 16 19 20 rings 6 4 5 8 13 14 17 rings 6 6 7 9 10 11 15 rings 21 0 0 0 1 0 1 0 1 1