24747700 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 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 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 21 21 21 11 32 17 21 20 5 7 23 10 24 7 8 10 9 12 13 11 14 22 18 15 25 16 26 19 27 17 28 17 29 20 30 20 31 33 34 35 1 1 1 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 7 4 6 9 11 14 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 -0.2385 -4.5623 3.7295 2.1086 1.2383 -0.0007 1.4358 -1.1884 1.9502 -0.0368 1.1399 -1.7027 -1.8075 3.4025 -2.8363 -2.9412 -3.4556 1.7136 4.0027 3.1941 -5.1452 -0.8802 3.1015 1.4643 -1.2324 -1.4188 4.0404 -3.2324 -3.372 1.1349 5.0821 -0.5992 -6.0138 -5.5146 -4.4582 0.8978 1.4203 3.4382 -2.6661 -3.6872 -1.8322 -1.4624 -0.9836 -0.2292 -3.1849 0.9868 -0.6349 -0.5238 -0.1077 0.1731 0.2841 0.6326 2.1998 1.0893 2.335 1.8549 -3.8561 -2.7733 -4.6329 -0.9862 -0.7885 -0.9837 0.4413 0.606 3.1162 1.1835 1.8019 2.4708 1.0101 2.4907 0.1048 0.3293 -0.0068 -0.1159 -0.1709 -0.0191 -0.0487 0.0716 -0.0077 -0.0804 0.0352 1.3204 -1.0907 -0.0495 1.4071 -1.0043 0.2446 0.0361 -0.0498 -0.0069 -0.8985 -0.0539 -0.2574 0.1046 2.2359 -2.0715 -0.0782 2.3826 -1.9462 0.0759 -0.0796 0.1385 -0.6437 -1.4897 -1.4671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01799EB400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.1539 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 42.268 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17618221706811002183 10693767 8 17915458298801716534 10948715 1 18337390538493700811 10967382 1 18339081488914758298 11370993 70 18339078297400779081 11471102 20 18338233739600759583 11640471 11 17917997161375419577 11725454 13 17097738401726887343 12173636 292 18194964281850735348 12236239 1 17560229198959640735 12500047 106 18124594434341736456 12592029 89 18411420609400510955 12730499 353 18408610245227257241 12769317 202 18339067203790598589 12788726 201 17764571510467573470 13009979 54 17344068451318126227 13134695 92 17976257937405767055 13140716 1 18336545014479280690 138480 1 17978510836751938430 14123255 52 18411138081887813096 14178342 30 17762044842032925488 14787075 74 17986398999832258899 14790565 3 18337967744019331164 15309172 13 18337958994668886264 15342168 16 18408606984957066453 16087824 20 17762901374582223639 16945 1 18411422765294810154 17134986 127 18411420630922735526 1813 80 17411347516066192414 18186145 218 18271258225961753972 18219364 16 18337684103761028578 20157964 124 18338511938198243373 20510252 161 17766001975342866274 21475661 188 17968934185301283773 21524375 3 18200879598605464486 21639500 275 18338792321630573591 2255824 54 18270117898901386407 22907989 373 17472978879471193652 2334 1 18051132789735082418 23557571 272 17386305233053171921 23558518 356 18045219598889652354 23559900 14 18265614278157849731 238 59 17757506916272168788 25 1 18409164402665263766 27216 239 17971756820200636065 2748010 2 18265629851587770022 283562 15 17689710183659861050 3091708 16 9116410996223648138 335352 9 18410855452355846694 350125 39 18122352538347823050 474 4 18412260623362066081 495365 180 18340757191701034761 633830 44 18201730556154532180 7226269 152 18059859528005768600 7364860 26 18339362933621073526 77492 1 17560233601353892675 81228 2 17327458528499335514 8272917 22 18341052896141312541 84936 182 18201995529940783785 9981440 41 18266168603415546801 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.6 7.71 3.64 0.95 4.76 1.63 0.12 -7.35 -0.67 -3.05 -0.31 0.92 -0.02 0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 902.64 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 215.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.53 10 -0.05 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.14 19 -0.14 2 -0.36 20 0.54 21 0.28 22 0.15 23 0.4 24 0.4 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.45 4 -0.5 5 -0.5 6 -0.03 7 0.1 8 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 4 5 6 7 10 rings 6 8 12 13 15 16 17 rings 6 9 11 14 18 19 20 rings 21 0 0 0 1 1 0 0 1 21