11993489 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 16 16 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 6 6 7 8 10 10 10 11 11 12 12 13 14 15 15 15 6 9 8 13 14 7 9 9 14 20 7 8 10 11 16 17 18 12 19 13 21 22 15 23 24 25 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 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 -0.2064 3.1465 -4.2685 -1.2407 -2.7771 0.8597 0.1332 2.2678 -1.5336 0.6811 3.0872 4.4543 4.6279 -4.0479 -5.1834 -0.1203 1.2625 1.33 2.732 -2.766 5.2692 5.5538 -5.1898 -6.1354 -5.0627 -1.3603 -0.3124 0.9866 1.0087 -0.8471 -0.0184 1.1524 -0.1932 -0.2728 2.5255 -0.2869 -0.4593 -0.4904 -0.22 -1.2125 3.2705 2.7047 2.69 -0.2349 -1.8642 -0.5553 -0.6091 -1.7555 -0.6883 -1.9203 -0.0291 1.4267 0.0197 -0.0014 -0.0059 -0.0258 -0.0106 -0.0381 -0.0099 -0.0028 -1.1415 -0.7795 0.5866 0.0082 0.0034 -0.0401 0.9072 -0.869 -2.1635 -0.0159 -1.4852 1.1316 -0.9456 0.1236 0.8283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B7019100000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 22.3242 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10130415 120 18260547839855382024 11401426 45 18342172258986702215 11543360 7 15791736342538654307 12032990 46 18341898480290640671 12236239 1 17821446838128190858 124424 183 18113619001951380315 13675066 3 17775002414424331275 13690532 89 18410857676584643551 13760787 19 17167866382590633659 13760787 5 17530969076909087303 13862211 1 18410569595916998879 14115302 16 17603874433230493810 14252887 29 17988650683307170182 14911166 2 18335140912176157975 14993402 34 18408889541975229110 15342168 16 15983671529643703640 15848700 24 18342736325468116244 17804303 29 18408886261084419125 18186145 218 18040991882048524845 18222031 100 18342734139335030791 187816 3 17968100819615981010 19141452 34 17704351095547677119 200 152 17022619754484751154 20028762 73 18057322988908846095 20281475 54 18040991834825152515 20671657 1 18118409672718955053 21267235 1 18410583889393852799 221490 88 18119818160114932883 22854114 59 16917345931167112546 23402539 116 18342731901699358750 23402655 69 10881670326449141123 23532345 42 18342170072769266360 23557571 272 18200319819007820820 23559900 14 18341617014763844238 4047638 21 12685093691978529870 4072396 5 18264475226723315643 42 15 16989130859222110591 449060 50 16917061196336474730 465052 167 18334302006384873155 5104073 3 18339365266331654577 5374978 207 18409442597014986776 537710 114 18186240623773746906 68521 5 18336548213792455948 69090 78 17132108052541848086 7164475 11 17750509573297967868 7364860 26 18127692845018250400 7495541 125 17677340531780861715 81228 2 18196107559522746816 8863177 126 17752499917278722795 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 300.56 9.79 1.58 0.93 6.14 1.02 -0.1 -3.28 -0.07 0.5 0 -1.09 -0.12 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 611.036 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 15 10 13 12 4 14 16 8 6 9 5 7 3 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.08 10 0.18 11 -0.15 12 -0.15 13 -0.11 14 0.57 15 0.06 19 0.15 2 -0.08 20 0.37 21 0.15 22 0.15 3 -0.57 4 -0.57 5 -0.49 6 0.04 7 0.05 8 0.04 9 0.44 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 3 acceptor 1 5 donor 5 1 4 6 7 9 rings 5 2 8 11 12 13 rings 15 0 0 0 0 0 0 0 1 3