441694 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 42 8 8 8 8 8 8 8 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 19 20 21 23 23 23 24 24 24 25 25 25 8 11 12 31 19 23 20 24 18 25 14 32 22 33 10 12 11 13 14 15 16 17 13 26 21 20 27 19 28 18 29 21 22 22 30 34 35 36 37 38 39 40 41 42 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 42 0.7862 -0.5497 -4.2183 -4.1698 5.2866 4.5627 -5.5606 -0.0379 2.6599 -1.4927 2.1685 0.3882 1.7068 4.0403 -2.156 -2.1803 3.0501 4.4258 -3.5496 -3.5253 4.9202 -4.2221 -4.7793 -4.2348 6.6813 2.0526 -1.6144 -1.6573 2.6583 5.9794 -1.441 3.9328 -5.8643 -5.5139 -3.9926 -5.2841 -4.7339 -3.2297 -4.8131 6.9866 6.9701 7.2173 -0.5174 2.4141 0.8966 -1.6668 -1.9056 2.0157 -0.6159 0.3172 0.7902 0.0725 -0.2979 1.5313 1.7234 0.9675 -0.6887 0.6051 -1.2029 -1.0232 0.3732 -0.9204 0.0602 -0.3894 2.1977 -3.074 -1.6623 2.6083 -1.1032 1.1985 -2.0457 0.252 2.1065 2.3243 -1.1236 2.2024 2.9318 2.472 -3.2955 -3.5074 -3.523 -0.7165 -1.7237 -2.4602 0.3806 -1.4384 2.2292 -1.8164 1.2651 -1.3293 0.336 -0.1889 -0.4985 -0.0516 0.2303 -0.9547 -1.0886 -0.6306 -1.0072 1.033 0.8224 0.6881 1.1637 -0.8764 -0.038 0.2091 2.0665 -1.5936 1.0882 -1.6088 -1.8538 1.7789 1.385 -0.1766 -1.2141 -1.9986 -0.436 1.2552 1.8655 2.9969 -0.6449 -1.5986 -2.4058 1.5485 0.0334 1.6127 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BD5E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.1935 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.702 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15338825491893926506 10319926 262 17131839733471789118 10622 236 18195504099116718775 10912923 1 18341897424034718836 11545043 162 16415211086843326742 11578080 2 18126255706254344729 12107183 9 17841162047449314539 12236239 1 18412267259350295385 12403259 118 16343695547679940064 12403259 415 15936412242932012498 12422481 6 18196379125713993342 12523318 42 17418367021751841863 12596602 18 17774996900034684978 12616971 3 18408046195361326986 12633257 1 18060422387031393576 12760667 363 17968093075953405242 13009979 54 18270963556903415343 13544653 18 17821450149083876140 13673619 4 15141265225366706977 13760787 5 18186240641022155540 14178342 30 17988931063315134079 14294032 229 17702965647553799609 14386348 63 16515406295938170889 14739800 52 17559102393057812424 14849402 71 18058156397706300008 15188451 53 17846202402082733255 15238133 3 17775292616906729752 15250474 111 18343576369469082542 15788980 27 18259700099120820406 15806764 133 15502380066606772693 16988056 13 10820783667407886575 17349148 13 18340206383525142063 17357779 13 17240755198797363117 17844677 252 17749111067057754732 1813 80 18188784863594583612 18222031 100 18188473727995881906 19489759 90 17131830950342614545 200 152 18186795881134773084 20028762 73 18410844470146699766 20511986 3 18340477911658158801 20554085 129 16987436400756908145 20645477 70 17603580855056847258 21033648 29 16588296237331685133 21065201 7 17203061736831402021 21267235 1 18113621149683091002 23175994 123 17022906761300529997 23402539 116 18187079520822532202 23522609 53 18265923331399480532 23557571 272 16558208063241605217 23559900 14 14490475334798383633 2838139 119 8574421067876451050 312425 54 17988352673181520354 314194 84 18114176411608330874 34797466 226 16630255808729729680 4015057 19 17749953378779658720 46194498 28 15285934635457715622 5104073 3 17988643055228819395 573450 72 18131353016078660643 602551 16 17131551751287452398 7064713 232 18059853943914929678 9849439 229 16625207710798116801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.4 13.93 2.39 1.73 7.14 0.51 -0.23 5.12 -4.59 -1.55 0.66 -1.15 -0.36 -4.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1035.476 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 256.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.87 10 0.09 11 0.92 12 0.09 13 -0.18 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 32 0.45 33 0.45 4 -0.36 5 -0.36 6 -0.53 7 -0.53 8 0.85 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 1 8 9 11 12 13 rings 6 10 15 16 19 20 22 rings 6 9 11 14 17 18 21 rings 25 0 0 0 0 0 0 0 1 57