71559744 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 8 7 6 6 6 6 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 2 3 3 4 4 5 5 5 6 7 7 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 24 24 20 3 8 10 4 9 6 7 6 8 11 25 13 14 26 12 27 12 28 16 17 29 15 30 18 31 19 20 21 32 22 33 19 34 35 24 23 36 23 37 38 39 40 41 2 1 1 1 1 2 2 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 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 -6.0898 1.0286 -0.2255 -0.3186 2.13 0.817 -1.5809 2.1909 -1.1344 0.8996 3.3697 -0.425 -2.6211 -1.7313 -3.8118 4.4121 3.4991 -2.9221 -3.9623 -4.8972 5.5841 4.671 5.7136 -4.5958 0.7732 3.1011 -2.1961 1.7611 -0.8334 -2.4977 -0.935 4.3441 2.717 -3.0395 -4.8814 6.3937 4.7741 6.626 -4.5533 -3.6545 -5.3893 0.9223 -2.3434 -1.78 -0.3474 -0.2463 0.3721 0.3993 -1.5927 -2.8117 -3.7143 0.5366 -4.0283 0.2514 1.252 0.9562 0.0357 1.7775 1.9567 1.8089 0.8015 0.7758 2.5176 2.0167 0.4836 1.4582 -2.1674 -2.7045 -4.3523 -5.0278 -0.4203 1.3766 -0.9117 2.1898 2.6203 2.3689 0.3893 3.482 2.5932 -0.5996 0.9444 0.9012 -0.7863 0.1325 0.3387 0.3799 0.002 0.2143 0.5662 -0.0324 0.4711 0.1287 -0.1632 0.3355 -0.3512 1.66 -0.1751 -0.9429 0.4603 1.836 0.9185 -1.1306 -1.0992 0.3041 -0.4756 -2.5913 0.2 -0.1589 0.6472 -0.0191 0.3854 -1.1976 2.3899 -1.4705 1.0918 2.6878 1.0704 -1.7116 0.793 -0.5975 -2.7287 -2.9028 -3.2183 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443EA4000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 75.6191 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.547 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17330842829817413858 105312 117 18186799209739715590 10763959 59 17458631090680200580 10940486 97 16622937158571380847 11135609 187 18410569583522733577 11265709 11 9511462217085113690 11582403 64 17531227466526292169 11725454 13 17385713673974419097 12293681 160 18202561791530047393 12730499 353 18335425634306354499 12788726 201 17975970187798608330 12969540 114 18261103084548063797 13009979 54 17269749114696409179 13140716 1 18335712598299229826 13257819 101 17240472590223501959 13540713 5 17841994391237628185 13583140 156 17385728044698011576 13911987 19 18334858333393287805 14528608 73 18341891883263611285 14767858 380 18271795857246314221 14931854 50 18202846539082465781 15475509 84 11963385219836493407 15842332 3 17700130998532582897 17138139 8 17914870219321297351 193927 3 11815902279468579196 204376 136 18335989704908558546 20554085 129 18129361800995499834 20602899 9 15482679008686035630 21033648 144 18186803560552116165 21033648 29 18410006654622532536 21033650 10 17344381928402335264 21049683 118 18192406749412015586 21521239 73 17917991659564622446 22182313 1 18193021333315263866 22393880 68 17988357062131720201 2255824 54 18052823546186799323 23559900 14 18272382992709146772 23569917 315 18411138013501639722 24771293 8 17912356534299270522 25147074 1 17843965841202943105 266924 1 17987518100779309905 283562 15 18120939674807893266 2838139 119 17677033707496181700 335352 9 18410297987424075374 350125 39 18193573382456461304 4258327 124 17679315314688927804 4371632 12 15909653617721451864 4409770 3 18120371210095306187 474 4 18339644438567376162 53917941 68 18336818814096297246 59755656 520 18408321116191869270 6058803 2 17841429229402254249 6327066 14 18261109716352251644 633830 44 18128550279250717541 6371009 1 18339634552128180480 7970288 3 10015581692529490084 8863177 126 12318869510156248125 9981440 41 18410294709256220698 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 483.06 11.88 3.75 1.43 2.86 4.83 0.46 -11.53 5.57 1 -1.05 -2.03 -0.73 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1079.972 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 256.9 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 20 30 23 14 21 26 22 7 10 32 27 2 24 5 4 11 31 28 17 25 12 29 15 6 9 13 8 3 19 18 16 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 38 1 -0.57 10 -0.3 11 0.03 12 -0.15 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 0.42 21 -0.15 22 -0.15 23 -0.15 24 0.06 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.2 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.02 5 -0.03 6 -0.15 7 0.03 8 -0.18 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 cation 5 2 3 9 10 12 rings 6 11 16 17 21 22 23 rings 6 2 3 4 5 6 8 rings 6 7 13 14 15 18 19 rings 24 0 0 0 0 0 0 0 1 2