71010676 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 8 8 8 7 7 7 7 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 4 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 8 11 13 33 16 34 8 12 15 14 15 12 18 29 17 18 9 19 10 20 21 11 22 23 13 24 14 25 26 16 27 17 28 30 31 32 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 8 1 4 9 19 3 1 11 1 10 13 24 1 1 16 3 14 17 28 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 -2.5461 -5.0554 3.7094 -0.2531 0.8059 1.5633 3.9863 -1.409 -1.8822 -3.1145 -3.6826 1.0806 -4.5913 1.7196 -0.3688 3.1843 3.9479 2.9057 -1.0628 -1.1312 -2.1717 -3.8146 -2.8202 -4.2099 -4.049 -5.4534 -1.3242 3.3835 0.9192 4.9922 3.5631 3.0284 -5.6337 3.258 0.1165 -1.1375 -1.6196 -0.0384 -1.8689 1.3886 1.1918 0.8747 1.7113 0.9755 0.4648 0.2254 -0.7381 -0.9133 -1.3112 -1.1368 0.1273 1.6878 1.4947 1.8403 2.7086 1.6118 0.1451 1.2656 -1.5845 -0.4985 -1.78 -1.9064 2.0859 -0.1532 0.5342 2.5433 -1.9078 -2.4568 0.8203 1.1337 0.8629 0.0168 -0.6797 0.5959 0.2322 0.3614 -0.8253 -1.2966 0.0136 0.1239 -0.1463 -0.3046 -0.4749 -0.3716 -0.7801 0.7183 1.1936 -1.6102 -0.4718 -1.845 -1.9493 0.5473 -0.5803 -0.7763 -0.6661 -1.1275 0.9602 -0.9646 -1.7238 1.4039 1.0008 1.0665 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043B897400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.1998 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.864 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18187093853170629690 10608611 8 18337384937898830805 11471102 20 18272367560079437732 11615757 297 18060422399884217937 12236239 1 16702306758579468049 12403259 226 18336823079098977396 12403259 415 18411135835651747788 12670546 56 14562525184857107948 13583140 156 17532627144617414989 14289901 80 17458350714571259292 15196674 1 18412544288592918453 15219456 202 18409726249155176269 16945 1 18130223744849409038 18175812 5 18334854983397450397 18186145 218 18060697290881915572 200 152 18060128826596609685 20261772 1 18271809072639527463 20645477 70 18342452599839021270 21079973 296 18187368765917379235 21267235 1 18343311344744044830 21639500 275 18201706350035297820 221490 88 18339928095461663870 22854114 111 18412540998895779180 22854114 59 18412825797992599569 23402539 116 17603302644439852583 23402655 69 18131066004752390845 23532345 42 17967814985363535405 23557571 272 17967534537190106909 23559900 14 17894629210490489154 2748010 2 18200313354928792998 3268164 11 17095514098562563967 3286 77 18336542725092757292 474 4 16484978479754855792 4990 188 17632306665716120252 5104073 3 18410292471768202393 5283173 99 17968925393856501245 6333272 397 18342174479490094922 633830 44 17918279722715378524 69090 78 18271522082486763886 7495541 125 18408044017765474162 81228 2 17549798415203269246 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.9 8.96 1.83 0.99 4.24 0.02 -0.06 0.95 0.95 -0.74 0 0.37 -0.06 0.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 708.261 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 183.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 34 24 21 8 20 30 33 3 18 7 32 27 11 28 23 2 14 35 13 10 31 25 26 4 5 6 16 12 29 15 17 22 19 9 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.56 11 0.28 12 -0.07 13 0.28 14 0.05 15 0.04 16 0.46 17 0.25 18 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 32 0.06 33 0.4 34 0.4 4 0.05 5 -0.57 6 -0.53 7 -0.7 8 0.54 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 6 donor 3 4 5 15 cation 3 6 7 18 cation 5 1 8 9 10 11 rings 5 4 5 12 14 15 rings 7 6 7 12 14 16 17 18 rings 18 3 2 1 0 0 0 0 1 2