37123 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 17 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 11 12 13 13 14 14 16 16 17 17 18 19 19 20 20 21 11 12 10 15 9 15 22 10 15 25 10 11 12 13 14 16 17 19 23 20 24 18 26 18 27 28 21 29 21 30 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 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 7.4516 -2.0914 -4.2063 -1.875 0.8908 1.5578 -0.6788 -3.1166 2.9694 -1.8667 -3.1779 -4.2536 3.72 3.5723 0.6347 -4.3762 -5.4518 -5.5132 5.1121 4.9644 5.7343 1.1779 3.2454 3.0476 -0.7583 -4.4236 -6.3368 -6.4462 5.6994 5.4369 -0.0472 -1.9209 2.0876 2.0354 1.7695 -0.4225 0.0938 0.1018 -0.3327 0.8245 -1.2642 0.7746 -1.4644 0.8852 0.5981 -1.9572 0.0816 -1.2844 -1.3758 0.9738 -0.1566 -1.3433 -2.4187 1.8029 -0.8869 -3.0207 0.6056 -1.824 -2.2649 1.93 -0.123 0.776 -0.6463 0.5279 0.414 -0.1038 0.055 0.069 -0.1086 0.2469 0.3447 -0.3784 -0.382 0.1606 0.1472 0.1731 -0.5501 -0.2742 -0.3864 0.1561 -0.1174 -0.3084 -0.5928 0.3806 -0.198 0.388 -0.8983 -0.4077 -0.6011 0.3673 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000910300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 56.6021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.501 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18200582697335101568 10595046 47 18408605855660157668 10638233 991 14548731855269911226 10835480 77 18412818101390827176 10968037 39 18411139147097568959 11089746 13 15791733018661202996 11315181 36 18202004338934356521 11524674 6 16558751243529174695 11719270 70 18342171143087171558 12091667 2 17894352172114736104 12107183 9 17617941331587720570 12166972 35 18187086178486649612 12236239 1 17967531260103497474 12516196 113 18131912667676702840 13288520 33 18412826897873362509 13402501 40 18412826893251763358 13533116 47 16878494654178290872 13668630 136 17275109444065754238 13685833 64 18410859901789387075 1420 363 18202848764122795198 14251718 22 18408885139939582404 14251764 18 18060144254382757619 15183329 4 18260543411659807923 15196674 1 18411419505309026970 15352361 1 18412828001236962873 15788980 27 17967536778656411820 17834072 33 18411419531432089852 17844677 252 18411987970185416936 17857418 61 18409448072861068090 18681886 176 18410007780256560352 19489759 90 18186801378940766781 200 152 17846497032659847977 20645477 70 18130509643769379734 21054139 6 18040713693028270650 21236236 1 18271810090631036225 21267235 1 18336550512369722291 21279426 13 18265614290678670335 21623969 137 17704076192234802830 2215653 11 18342167874046548261 23198884 109 16225764121112971195 23402539 116 18335417967372915381 23559900 14 18339353158513027801 239999 70 18343587335379931966 300161 21 17821723918873394306 3004659 81 18260828211547724048 335352 9 18410852162727584421 34797466 226 17988373658333420316 3545911 37 18410293610103171132 4073 2 18113624521100634426 4214541 1 18409730647069877013 4325135 7 18408606981020477062 465052 167 17846502530613619622 474229 33 18201721760488881758 5104073 3 18272369745974984736 5283173 99 18335698295646599077 542803 24 13839983309181845622 559249 180 18334853888054221523 59755656 215 18410859837555002686 6327066 14 17534047585678590605 67856867 119 18261397814221403636 7062679 117 18410294709197996044 7495541 125 17775562061727289424 9709674 26 18192149506862568011 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 397.79 17.14 1.89 0.7 13.37 0.04 -0.01 -3.31 -2.17 -1.55 0.11 -0.19 -0.02 0.73 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 850.921 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 219.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 8 3 5 7 4 2 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.54 11 0.19 12 0.19 13 -0.15 14 -0.15 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 0.18 22 0.37 23 0.15 24 0.15 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.15 4 -0.57 5 -0.57 6 -0.55 7 -0.49 8 0.09 9 0.12 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 8 11 12 16 17 18 rings 6 9 13 14 19 20 21 rings 21 0 0 0 0 0 0 0 1 5