770950 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 16 8 7 7 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 2 3 3 4 4 4 5 5 6 7 7 9 9 10 10 11 11 11 12 13 13 13 15 15 15 16 16 17 17 18 19 20 20 20 6 8 14 5 8 8 14 27 6 7 9 10 13 12 21 12 22 14 16 17 23 24 25 26 18 19 20 18 28 19 29 30 31 32 33 34 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 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 33 34 1.6771 -0.9799 1.7236 -0.4438 3.0438 3.2217 4.1862 0.9257 4.4986 5.4605 -2.7812 5.6123 4.0814 -1.3493 -5.4752 -3.701 -3.1811 -5.057 -4.5371 -6.9253 4.6249 6.3466 6.6097 4.5754 3.0406 4.5565 -0.8301 -3.3913 -2.4903 -5.7781 -4.8516 -7.1683 -7.5468 -7.195 -1.9486 1.8425 0.6183 -0.421 0.1935 -1.187 1.0182 -0.4185 -1.7692 0.4453 0.331 -0.9306 2.5036 0.6758 -0.3186 1.2569 -0.9133 0.93 -1.2404 -0.6677 -2.8427 1.0718 -1.3612 3.0004 2.8411 2.8274 -1.3511 2.2316 -1.6459 1.6556 -2.2138 -1.357 0.2236 -1.1395 -0.2056 0.1377 0.0429 -0.0767 0.0136 -0.1184 0.1034 -0.0644 -0.1636 0.0591 0.0167 -0.0727 0.2473 0.0215 0.0074 -0.4483 0.4773 -0.4529 0.4725 0.003 -0.2663 0.1277 -0.1056 -0.5943 0.269 1.1792 -0.2077 -0.8145 0.8823 -0.8201 0.8397 0.8189 0.1414 -0.9469 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000BC38600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.4315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.443 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18337663214074205848 10411042 1 18123753050987188094 10835480 77 18408877426395285477 10968037 39 18407760344277347231 11045977 3 18334016124507557106 11287383 113 18409167718395886058 12107183 9 17547010728061778387 12166972 35 18334298673221369156 12236239 1 17632578240487108699 12516196 113 18202281416286510153 12616971 3 17846490443926912685 12730499 353 18411704300891608458 12916748 109 14405190564264875754 13167823 11 18411416198205431503 13288520 33 18409167715161124423 13402501 40 18408887347595289003 13533116 47 17240754039430526010 13685833 64 18408609175901973291 1420 363 18408889533622736311 14341114 176 18409735062074438349 14528608 73 18412263956124825572 15196674 1 18410293605401956961 15961568 22 17386010623919583500 17492 89 18126849283455698750 17834072 33 18342737424911204703 17844677 252 18411706465164949761 18222031 100 16877946031539449372 19489759 90 17313103038609817181 200 152 18202280277893173873 20645477 70 18342459192962181574 21236236 1 18341332194081839665 21267235 1 18341900662535077134 21315763 129 18408601431342916844 21682296 61 17772763680097015542 221357 26 18341615889245113588 23402539 116 18259701194385089975 23557571 272 17458343000957734901 23559900 14 18408317791739553849 239999 70 18341334418611077046 26918003 58 18335139786826076683 3004659 81 18260266335035426928 335352 9 18411984672673517646 34797466 226 17989214766899777884 351380 180 18408323281002858418 3545911 37 18408604764121130167 4073 2 17968101961977399674 4214541 1 18337110073182594229 42630746 31 18343585140398345078 4325135 7 18412262852212787575 465052 167 18272090457738397246 474229 33 18412545418143294383 5104073 3 18409730629710459241 5283173 99 18187640246421237949 542803 24 17132116831797567291 59755656 215 18336268959809690062 7495541 125 17632290220122774522 9999458 23 18334012809589337678 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.61 16.06 1.97 0.66 10.06 0.39 0 -1.28 0.06 -1.83 -0.02 0.14 -0.02 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 861.711 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 221.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.08 10 -0.15 11 0.09 12 -0.15 13 0.14 14 0.54 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.14 21 0.15 22 0.15 23 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.49 5 0.23 6 0.04 7 -0.14 8 0.44 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 5 1 2 acceptor 1 4 donor 5 1 3 5 6 8 rings 6 11 15 16 17 18 19 rings 6 5 6 7 9 10 12 rings 20 0 0 0 0 0 0 0 1 3