158311 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 14 15 16 16 17 19 20 20 21 22 22 24 24 24 25 25 25 26 26 26 10 11 17 24 18 25 13 31 14 21 26 19 32 23 39 10 13 14 16 12 15 19 20 17 15 27 18 28 18 22 21 29 23 23 30 33 34 35 36 37 38 40 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 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 35 36 37 38 39 40 41 42 0.025 -5.4253 -4.3714 -3.7798 -1.3225 5.1357 2.214 6.3264 -1.8483 -1.3202 0.8955 2.3177 -3.2277 -0.9285 0.5091 -2.1709 -4.0763 -3.5493 2.9216 3.0714 4.4163 4.2667 5.014 -6.2265 -4.6735 5.8067 1.2119 -1.762 2.6142 4.7401 -3.093 2.7972 -6.6227 -7.0736 -5.6765 -3.7614 -5.1711 -5.3499 6.6795 6.5108 5.0819 6.3652 0.5897 -0.1445 2.3644 -2.3097 -3.189 0.9158 -0.4678 0.9008 -0.9088 0.3578 -0.4832 -0.1233 -1.0862 -2.0506 -1.7486 1.4572 0.0153 1.2843 -0.1289 0.2294 0.5733 0.2149 0.566 0.2265 3.0825 -0.1376 -2.5704 2.4461 0.2399 0.212 -2.9907 -0.4147 1.236 -0.4639 0.1607 3.5031 2.4322 3.9028 1.1544 -0.6496 -0.8529 0.2988 -0.2273 0.2911 -0.1971 0.5213 0.4824 1.8121 -2.6566 -0.6993 0.1537 -0.0907 -0.1097 -0.2801 0.2832 0.2707 0.1179 -0.2076 0.166 -0.0788 -1.5412 0.8433 0.7071 -1.6774 -0.5533 -0.8278 0.9973 2.5008 0.1974 -0.3997 1.8308 -2.6562 0.5835 -3.433 -0.6873 -0.8787 -1.7733 1.4324 1.7237 0.7419 0.1707 1.8373 2.9022 3.3334 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00026A6700000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.2194 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.856 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18412819193066316682 10411042 1 17760656163047787051 10670039 82 18188787045438217036 10692045 39 18266449907137534130 10912923 1 17748828544451784928 12107183 9 18043520617586140002 12236239 1 17385438842937653491 12390115 104 18270694064927925193 12403259 415 17989491844446947696 12422481 6 17386841708295372340 12596602 18 16877662391699047441 12616971 3 16877940550923932306 12633257 1 18261105279825205420 12730499 353 17275387607907347222 12788726 201 17317630998907504866 12969540 114 17489583454786311223 13140716 1 17975423730498237979 13402501 40 18131345323872004904 13533116 47 18201440221261975110 13540713 5 18123460580856568411 13914758 101 15936678286624037389 14341114 328 17749107794419035288 15131766 46 16155131605750631366 173720 79 18113613486781024299 200 152 14979965743910467886 20511986 3 17603852446912876629 20554085 129 18269257024657435131 20645477 70 16630256818241775542 21033648 29 17917709111120458840 21133410 90 17895460514897582845 21792961 116 17846235349805145212 22122407 14 15936702501460210117 22149856 69 18265074482995302059 23402539 116 18337951293882559463 23557571 272 18272381888085088620 23559900 14 18270131110737377278 23569917 315 18187082832639113243 2916195 48 18059849562821460712 341906 21 18410294726868560152 3459 39 18337093575918045224 345986 75 16588843726004701440 3472631 163 18334300907057686844 4098825 35 16128383627947780145 469060 322 18190769546981956705 495365 180 17703789198409940662 5104073 3 18264210210578034283 513202 73 15938077896133002834 5283173 99 18202006503534751992 7064713 232 18261393312731407468 9981440 41 18261393313412104451 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 488.11 14.46 2.29 1.57 4.06 0.28 0.09 -6.35 -2.1 -3.8 -0.68 3.17 -0.1 0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1074.052 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 263.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 8 3 4 1 5 7 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.16 10 0.08 11 0.05 12 0.03 13 0.08 14 0.47 15 -0.14 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 32 0.45 39 0.45 4 -0.53 5 -0.57 6 -0.36 7 -0.53 8 -0.53 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 1 9 10 11 14 15 rings 6 12 19 20 21 22 23 rings 6 9 10 13 16 17 18 rings 26 0 0 0 0 0 0 0 1 72