8273 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 43 44 45 35 35 16 8 8 8 8 8 6 6 6 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 2 3 3 3 3 4 7 7 8 8 9 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 28 28 28 29 29 29 24 25 4 5 6 11 9 26 44 27 45 10 12 13 11 14 17 15 18 16 19 20 30 21 31 22 32 23 33 24 34 25 35 23 36 26 28 27 29 37 26 27 38 39 40 41 42 43 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 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 43 44 45 -2.6662 2.6282 -0.2515 -0.032 0.8916 -1.6197 -4.7189 4.8165 0.013 0.0464 -0.1056 -1.2619 1.3075 0.2216 -2.302 2.407 -0.0943 -1.3821 1.3858 0.2325 -3.4602 3.5823 0.0752 -2.5401 2.561 -3.5792 3.6593 -4.5609 4.7466 0.3412 -2.2521 2.368 -0.2073 -0.578 0.5393 0.3651 0.09 -4.7606 -5.4748 -4.3118 5.6076 4.5262 5.0194 -4.6321 4.695 3.9354 3.4155 -2.5517 -0.9315 -3.1322 -2.8174 2.7185 2.5574 -0.4256 -1.6838 -2.8813 0.4265 0.383 -1.7511 0.037 0.1371 -4.1319 1.5909 1.3636 -3.002 0.81 0.87 -4.1834 2.364 2.0965 1.9736 1.8498 0.3736 0.5894 -0.8528 -0.8692 -0.6304 -5.0378 1.8916 1.5532 -3.0591 -5.1432 1.1443 0.185 -0.549 0.2604 -0.1993 1.488 3.4857 3.1908 -1.9063 2.4249 -1.7871 -1.6507 -2.4583 -2.177 0.0846 0.3917 -0.2729 0.5986 -0.0972 -0.1775 -0.0918 1.9777 0.6674 -0.9153 0.4859 -0.9374 0.8983 2.6082 0.7521 -0.7494 1.8665 -0.8529 1.0645 -0.008 0.2406 1.6622 -1.6416 2.5747 1.2604 -1.683 -0.0976 -1.6054 1.5539 3.6855 2.3751 2.414 1.0894 2.1972 -1.0504 -2.3689 -2.2047 -0.5071 1.1201 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000205100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 75.1125 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 18046334503426360888 10165383 225 18338533961883494053 10305334 12 17337252759310370992 107951 10 18188227450181450398 11578080 2 16555936626647292514 11582403 64 18411698772725489859 12160290 23 18124298665233543920 12549972 3 17173508870712975377 12788726 201 17907557461504506802 131258 43 8213005097530263136 13134695 92 17330799480258223461 133893 2 17755828997177869959 13544653 18 11241970403603163313 13681431 1 17549533011993998477 140371 6 17472973381786570501 17980427 23 17476307822886383455 20101258 96 17545047455909736968 20600515 1 16819349994299228088 21033648 29 18411130359732632024 21304303 282 17616480385350470724 21524375 3 18411698772714635141 21756936 100 18186802526108952748 23419403 2 17476699347446915251 23558518 356 18052239984759034400 23559900 14 17606692327103584901 238 59 18124855886059561917 3187 122 17401750321459211184 3298306 158 18338239241596290758 3380486 145 16903829926705776966 3380486 77 17175977591595739964 3383291 50 18056493759778521462 3729539 64 18054814805269037462 394222 165 18267581312732916593 44802255 64 17970092044359794092 469060 322 17606378077289142887 5265222 85 18188227442007903206 57527585 103 17249753812433357128 6442390 28 18334303075604584385 6669772 16 18339371755937970438 7808743 9 18117845619286401780 81228 2 17906157800340006029 9841814 1 17616254685214419185 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 583.19 6.93 5.83 2.45 0.04 3.39 -0.12 -9.33 -0.18 -0.4 -0.77 0.51 0.91 1.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1253.196 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 332.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 3 9 15 18 6 8 16 28 10 27 7 21 14 13 26 5 2 11 12 25 20 4 17 22 19 23 24 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 39 1 -0.11 10 -0.14 11 -0.01 12 -0.14 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.11 20 -0.15 21 -0.14 22 -0.14 23 -0.15 24 0.11 25 0.11 26 0.08 27 0.08 28 0.14 29 0.14 3 1.49 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.46 44 0.45 45 0.45 5 -0.65 6 -0.65 7 -0.53 8 -0.53 9 0.71 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 10 1 1 hydrophobe 1 2 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 3 4 9 10 11 rings 6 10 11 14 17 20 23 rings 6 12 15 18 21 24 26 rings 6 13 16 19 22 25 27 rings 29 0 0 0 0 0 0 0 1 5