21814519 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 8 8 8 8 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 28 2 29 2 1 1 2 2 3 4 4 5 5 5 6 7 7 8 9 9 10 11 12 12 13 14 15 15 16 16 17 17 18 18 19 6 7 10 28 8 13 29 6 8 10 12 9 11 11 15 16 14 20 13 21 14 22 17 23 18 24 19 25 19 26 27 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 0.239 -3.7403 -1.3141 -4.0809 -1.7184 -1.1212 1.0528 -0.8583 2.4974 -3.1098 0.598 -1.9143 -3.3044 -3.9006 3.3139 3.0456 4.6786 4.4102 5.2267 1.2546 -1.4524 -4.9842 2.9047 2.4236 5.3143 4.8374 6.2892 -3.0933 -5.0166 -0.8206 1.9394 2.9346 -2.7832 0.6137 -0.6421 0.2991 1.803 -0.0068 0.7357 1.5581 -1.7863 -1.6687 -0.4104 0.5257 -0.8279 0.2371 -1.1164 -0.5839 2.4179 -2.7675 -0.3175 1.1637 -1.2493 0.6506 -1.7553 -0.8087 2.6591 -2.5183 -0.0649 0.1402 0.2255 -0.227 0.0415 -0.0544 0.0163 0.1367 0.0029 0.048 0.119 -0.1443 -0.1382 -0.0423 -0.9947 0.9883 -1.0071 0.9761 -0.0217 0.1933 -0.2191 -0.0375 -1.7743 1.7744 -1.7846 1.7435 -0.0313 0.1953 -0.2088 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 014CDCF700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 58.5542 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.55 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18334857216622168947 10319926 262 18199163141687050242 10411042 1 18267866280051288423 10616163 171 18411420587857381742 11045515 52 17894628175414343277 11046707 91 18412544327252762435 11132069 177 18343022146819835529 12107183 9 17613711519219855490 12236239 1 17967534558042197342 12390115 104 17771358469660857425 12403814 3 17676207927440944605 12553582 1 18268423706133558631 13103583 49 17975731512439891771 13140716 1 18342738550514708217 13167823 11 18260548918219467762 13288520 33 18413110571456785822 13760787 19 18259985946416449242 13862211 1 18340764927580660903 14790565 3 17980487763144337345 15042514 8 18410859837301223259 15196674 1 18411419548385313460 15536298 74 18270398424901197776 16752209 62 18337940221308930131 16945 1 18341333292991879265 17492 89 18335984173381909450 17804303 29 18343864437309548553 18186145 218 14706928449527778020 18222031 100 18129938022039662823 18681886 176 18410575120156979990 18915474 69 18261393368972040598 19422 9 18259984881491517026 200 152 18040154028581924954 20281475 54 18334570244171741466 20510252 161 18129381492983240872 21029758 27 18261962946117924453 21033648 29 16486964073068588122 21267235 1 18409456907234431347 22646028 1 18186800271118876658 22646028 28 18333447647231996994 2297311 6 18272663341708100206 23366157 5 18044372966288463876 23402539 116 18410569570146675740 23557571 272 18131081410746924982 23559900 14 18128826248665132046 2748010 2 18198048369418218629 3004659 81 18114176454262506982 335352 9 18411698808060648551 4214541 1 18409729539073640796 465052 167 18197506340250970679 474 4 17314523711087127132 5104073 3 18341894125325808584 559249 180 18262231106532838082 573450 72 18335414643363705354 633830 44 16153709778180799892 67856867 119 18260828246250854052 7364860 26 17911239747410579361 7970288 3 18268706293349154247 8863177 126 17610069228230020627 9709674 26 18271811151319250886 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 367.53 9.77 2.32 0.83 6.6 0.37 -0.01 -3.47 -0.52 -2.97 0.12 0.81 -0.06 -0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 822.398 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 193.4 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 29 1 -0.16 10 0.08 11 -0.14 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.45 29 0.45 3 -0.57 4 -0.53 5 0.09 6 0.08 7 0.05 8 0.47 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 6 1 5 6 7 8 11 rings 6 5 6 10 12 13 14 rings 6 9 15 16 17 18 19 rings 19 0 0 0 0 0 0 2 1 12