56642835 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 8 8 8 7 7 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 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 14 15 16 16 17 18 18 19 19 20 20 21 12 5 15 17 10 11 12 13 35 7 8 22 23 9 24 25 10 26 27 11 28 29 30 31 32 33 13 14 15 34 16 17 18 19 20 36 21 37 21 38 39 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 15 2 14 16 17 18 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 1.9806 -1.3126 -3.7236 2.8955 0.0351 4.3251 5.339 3.855 4.8016 2.6915 4.2635 1.844 0.4698 -0.5214 -1.6594 -2.8819 -3.9286 -3.2334 -5.2727 -4.4712 -5.4961 4.8119 3.4707 5.7073 6.2099 3.5093 4.6926 5.6279 4.0307 2.4477 1.8134 4.2671 4.9028 -0.4704 0.5322 -2.5008 -6.0537 -4.7331 -6.4763 1.5587 -1.31 -1.9852 -0.0814 -1.1304 -0.4918 0.4383 -1.6218 1.2397 -1.2272 0.3745 0.5987 0.1209 0.8232 -0.0682 0.2045 -0.8682 1.4911 -0.5066 1.7274 0.7138 -0.9413 0.0814 1.1437 -0.1454 -2.4515 -2.0178 1.8476 1.9392 -2.0849 -1.0289 0.9779 -0.4905 1.8434 -1.7977 2.2872 -1.2572 2.6907 0.9739 -1.9658 -0.9305 -0.4462 -0.5783 -1.2479 2.1408 1.4798 1.2269 0.2974 0.3183 -0.838 -1.2059 -0.9417 -0.3951 -0.3752 0.0874 0.0155 0.6537 0.5462 1.1083 1.0505 3.0154 2.5196 2.2349 1.1557 1.8568 0.6412 -0.0918 0.643 -0.3196 0.9432 -1.753 -1.0447 -0.0558 -1.8199 0.7208 0.51 1.5322 1.4362 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 03604D1300000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 64.7303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 17917707990118423442 10498660 4 14404890432372088186 10670039 82 15841284687805220352 10674148 151 18340779230491975404 11595378 159 18341609283163646888 11796584 16 13767916914893403336 12107183 9 17831299393730208465 12236239 1 18334863826407954645 12403259 415 17132124532336299541 12553582 1 17603589595326071614 12596602 18 18409165528173705224 12633257 1 17531251681430684914 12670546 177 9871749096047001353 12670546 56 18334575733097734749 12730499 353 14979962483871911812 12839892 36 18411983563886652999 12892183 10 18340763758763714634 12969540 114 15338832045523312093 13533116 47 17240770596365940497 13544653 18 16515684424892641604 13583140 156 18267282322700510116 13675066 3 17989211425515292495 13685833 64 15285365015815813169 13914758 101 17385436597798704213 13955234 65 15864649378525298596 14251751 18 13478852018169668208 14252887 29 16950280702776777188 14341114 328 18408321094774853650 14528608 73 12607397788985470105 146900 427 17967818305785101660 14849402 71 18263637545937038536 14863182 85 17676210152751260578 15183329 4 8862947190394643370 15788980 27 16805321089454109397 17857418 61 17894910754492547347 17959699 21 14117525294388068523 17980427 23 18201717379817503405 1813 80 16877950399326238134 19377110 9 18262807379437485739 193927 3 15502657049116048592 19862831 5 9511461143242920062 20374829 77 13045940200805205457 20645477 56 16559033796357650373 20645477 70 15791731918938500296 21033648 29 16845567621572328402 21065198 48 18410852166136425466 212916 134 18060697277728066183 21623969 137 16081089285997928128 21728266 224 18339639040437426751 21859007 373 17679297465353562821 221357 26 12895079504998910210 2215653 11 13984658179294937683 23175994 123 15213024869022658013 23366157 5 17974856378303922173 23557571 272 17632590356832684437 23559900 14 17774178815505755772 239999 70 14056722361976396568 2838139 119 15195274301363314664 2916195 48 17060338517923841289 29717793 49 11025798721222371691 341906 21 17917715686098230064 345986 75 17677598792475772832 5104073 3 18201730500736870731 5352402 22 16660646228511272450 542803 24 15051737477773074641 573450 72 18410576189002534395 5758199 1 18114746049232059028 633830 44 12391516412065901844 67856867 119 18263647432096776181 7064713 232 18412256238185126402 7808743 9 17559945697043014864 960060 61 10231748998780575578 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 404.6 13.3 1.65 1.6 2.1 0.16 0.25 -0.49 6.98 0.15 -0.02 -1.28 -0.13 -1.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 863.15 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 220.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 24 22 25 4 19 26 27 14 15 13 7 21 28 12 23 11 29 16 17 9 10 6 20 3 5 2 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.57 10 0.3 11 0.3 12 0.62 13 0.11 14 -0.15 15 0.08 16 0.01 17 0.54 18 -0.15 19 -0.14 2 -0.06 20 -0.15 21 -0.15 3 -0.57 34 0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 5 -0.52 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 3 acceptor 5 2 5 13 14 15 rings 6 16 17 18 19 20 21 rings 7 4 6 7 8 9 10 11 rings 21 0 0 0 1 1 0 0 1 5