20230413 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 8 8 8 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 6 7 7 7 8 8 8 9 11 11 12 12 12 13 13 14 14 14 15 15 9 10 10 16 30 5 6 7 8 10 9 11 12 17 18 14 19 20 13 15 21 22 23 24 16 25 26 27 28 16 29 1 1 2 1 1 2 1 1 1 1 2 1 1 1 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 0.0295 -2.124 4.5942 -0.9124 -1.792 0.5357 -1.3189 -3.2869 0.9562 -1.3347 1.5334 -1.4099 2.3053 -3.9418 2.8902 3.2759 -2.3025 -0.6684 -3.5401 -3.7255 1.2995 -0.439 -1.7489 -2.1187 2.5931 -3.7771 -5.0231 -3.5617 3.6353 5.1237 1.8563 2.5525 0.5274 -0.7981 0.2094 -0.5043 -2.2348 0.0419 0.8145 1.6223 -1.4822 -2.985 1.1783 0.1437 -1.1362 0.1942 -2.279 -2.755 -0.9265 0.78 -2.5379 -3.041 -4.011 -2.518 2.22 1.1294 -0.0027 -0.6101 -1.9204 -0.2811 0.2095 0.3805 -0.0919 -0.0787 0.1065 -0.0908 -0.2948 0.2015 0.0529 0.2462 -0.2291 1.0158 0.0532 -1.1591 -0.2306 -0.0911 -0.7771 -1.0052 0.6468 0.8835 -0.3269 1.5188 0.8379 1.7072 0.1667 -1.6078 -1.0681 -1.8559 -0.3387 -0.2015 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0134B10D00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.4059 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.472 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 15960902391863143235 10608611 8 18342457024051091728 10967382 1 18411702071365549934 11132069 177 18339919419938656936 11578080 2 16411528998965796771 11680986 33 18053658359037911289 12382932 28 18340209695092516522 12730499 353 17970616404296025685 13140716 1 18195814200044142920 13221675 6 18412265042814887262 13380535 76 18412261731390171694 13538477 17 18187919616700053434 13583140 156 16877944957623928576 14115302 16 18260554466916060628 14144814 61 18411421670178071224 14911166 2 18411412934225218781 15196674 1 18340769230335836788 15442244 35 18195245516784290602 16945 1 18411145748472826320 18186145 218 18264491680626676885 193761 8 15025275965266546336 200 152 18060409206024454485 20510252 161 18200878370223888128 20588541 1 18412830204507641454 20645476 183 17676483964804337971 20871998 184 18201165445837868110 21029758 11 18273207608232615073 21267235 1 18340496637383318254 21339142 51 18336546143712657991 21501502 16 18197497329192551992 2334 1 17835521904833004736 23402539 116 18342165670443540949 23402655 69 18271799082492719693 23559900 14 18341049705545256768 2748010 2 17908982449985656833 3312278 4 18336549429557941682 34934 24 18410566323256998626 353137 74 18337666430281828561 43471831 8 18191587445677512491 528886 8 18412821417331712002 54173680 148 18265618851828410930 57005193 9 18336536170978016174 69090 78 18343578538416380639 81228 2 18410576222892755137 8809292 202 18335985375660872786 9709674 26 18343589521006582782 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 311.66 6.02 2.6 0.79 2.59 0.83 0.04 -0.94 1.06 -1.35 -0.64 -0.46 0.17 0.22 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 665.26 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 173.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.23 10 0.71 11 -0.15 13 -0.15 15 -0.15 16 0.08 2 -0.57 21 0.15 25 0.15 29 0.15 3 -0.53 30 0.45 4 -0.17 5 -0.12 6 0.03 7 0.14 8 0.14 9 0.08 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 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 3 donor 6 1 4 5 6 9 10 rings 6 6 9 11 13 15 16 rings 16 0 0 0 0 0 0 0 1 3