5317238 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 13 13 13 15 15 15 13 14 8 26 9 27 14 6 7 10 8 16 11 17 9 11 12 18 19 14 20 15 21 22 23 24 25 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 10 5 18 12 20 14 2 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 3.7738 -4.3257 -4.8699 3.0976 -0.9576 -2.0001 -1.231 -3.316 -3.5892 0.4144 -2.5467 1.516 5.1452 2.8636 6.0257 -1.7996 -0.4546 0.5298 -2.7466 1.4679 5.3221 5.3729 7.0834 5.8469 5.7967 -5.1664 -4.8666 0.4519 -1.5442 1.1659 -1.7061 -0.21 -1.112 1.1501 -0.6539 0.7061 -0.6872 1.608 0.0749 0.0443 -0.5322 1.2441 -2.1749 1.886 -1.7495 2.6696 1.1328 -0.7278 -0.3605 0.9678 2.0323 1.6711 -1.0545 2.1308 0.1304 0.3628 0.0721 -0.3421 -0.1258 0.0871 -0.2721 0.1537 0.0075 -0.1964 -0.2056 -0.016 0.0848 -0.1025 0.3623 0.204 -0.4595 -0.401 -0.3254 0.2161 0.8418 -0.9076 0.335 -0.3765 1.3443 0.3806 -0.0499 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051227600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 32.9292 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.301 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10014705 185 18260545598167537157 11128504 68 14405181807454177032 11132069 177 18260271815392649685 11401426 45 18114179726969226541 13214271 11 18413387640234705999 13897977 58 18410575097669508036 14123238 8 18408040728020933346 15048467 5 18201721730276385129 15196674 1 18410575059036050742 15501527 16 18413390933978996552 18522853 276 18409167705753947540 200 152 17632289065172041661 20510252 161 18341897350962291849 20645477 56 18410011022339677141 20645477 70 17631454471385647246 21637258 2 15285939017237006737 22485316 2 18409448063775306643 23272321 79 18336265747263563420 23402539 116 18261386771448586958 23402655 69 18060417997822255860 23557571 272 18271816743202821502 23559900 14 18339923706400693622 2916195 48 18271799177388175632 300161 21 18261105253516772517 3545911 37 18410857638167256356 4214541 1 18409730638479650060 42788 4 18411418427952444848 449060 50 18411136927053079740 5104073 3 18336549317672586434 542803 24 14764630819874606410 77779 3 18411139100185270478 9709674 26 18409175402240792630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 285.22 11.96 1.55 0.63 12.28 0.01 0 2.69 1.44 -0.69 -0.02 0.04 0 0.52 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 588.367 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 163.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 22 13 25 3 20 2 19 10 14 4 18 6 17 21 24 9 16 5 7 11 8 12 23 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.43 10 -0.18 11 -0.15 12 -0.14 13 0.28 14 0.71 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 26 0.45 27 0.45 3 -0.53 4 -0.57 5 0.03 6 -0.15 7 -0.15 8 0.08 9 0.08 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 2 donor 1 3 donor 1 4 acceptor 6 5 6 7 8 9 11 rings 15 0 0 0 1 1 0 0 1 10