712714 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 8 8 7 7 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 4 4 4 5 5 5 6 6 7 8 8 9 9 10 11 11 14 14 15 15 16 16 17 18 18 19 19 19 20 20 20 21 21 22 23 23 23 12 13 7 13 19 10 20 26 6 7 8 9 10 14 12 15 11 16 13 12 18 17 24 17 25 21 27 28 22 29 30 31 32 23 33 34 22 35 36 37 38 39 2 2 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 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 3.1215 -3.5119 -2.6194 -1.2131 -0.2187 -0.0397 -1.4762 0.8951 1.3479 -1.153 2.4338 2.2154 -2.5281 -1.5823 0.7767 1.6523 -0.4618 3.7535 -3.9335 -2.386 2.9668 4.0149 -2.0543 -2.5362 1.6346 -0.3361 0.8884 -0.5629 4.5909 -4.7099 -3.919 -4.1926 -3.0953 -2.8557 3.1684 5.0356 -2.9591 -1.352 -1.5914 -2.0231 1.2114 -0.9157 2.4397 -1.1549 0.3135 -1.7511 -1.9683 0.8758 1.0829 0.0631 -1.3561 0.4654 -3.1533 -3.3603 2.1345 -3.9506 0.5391 -1.5273 3.1131 2.6101 1.8209 4.4909 -3.6587 -3.996 2.9054 2.7697 -5.0314 -0.0864 -0.7702 -2.162 -2.1123 3.3014 2.5807 3.5934 2.1879 4.998 4.4282 5.1129 -0.9676 0.183 0.3219 -0.1304 0.0555 0.1433 0.1994 -0.2162 0.2436 0.0615 -0.1257 -0.4835 0.1874 0.165 -0.272 0.7903 -0.0623 -0.0804 0.5109 -0.6126 0.8456 0.3907 -1.1474 0.286 -0.4721 -0.3289 1.2291 -0.0979 -0.3782 0.6539 1.4024 -0.377 0.2019 -1.4494 1.261 0.438 -1.4974 -1.9858 -0.3735 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000AE00A00000002 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 96.1864 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.684 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18048338655415975316 10319926 262 17983837155521024968 10411042 1 17474388453711051566 10608611 8 18411700967537946816 10616163 171 17907863147570593602 10967382 1 18268151027165110330 1100329 8 17400361144351824411 12173636 292 18408882910619882925 12403259 226 18412268324069979930 12553582 1 17616826868815075478 12730499 353 17903919959809154877 13140716 1 18411144606386208851 138480 1 17474668347558749627 14223421 5 18410856542470723256 14790565 3 18339091505095530041 14955137 171 17613183048667767635 15042514 8 18193553604517360394 16945 1 18267021648456129203 19591789 44 18411986827644618234 20510252 161 18342742939854993377 20739085 24 18121252932863581371 20775438 99 17762853790643612261 20905425 154 18412832399531608358 22182313 1 18336270128119636311 2334 1 18267870677527924947 23558518 356 18115311072768220809 23559900 14 18272377434890084262 238 59 17832113075564179589 266924 87 18337940209046689693 2748010 2 18338807830641610151 335352 9 18341899653423614526 350125 39 18338527334732436952 4409770 3 18118375531723342516 59554788 170 18339654403023650839 6443956 14 16608005713214378981 7097593 13 18189589749610079514 7471813 234 16465837764589351477 81228 2 17764290039748237954 90316 7 17904176467686637496 9709674 26 18271532012852267326 9862522 239 18127953386624488712 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 451.63 5.92 5.37 0.82 2.72 2.79 -0.05 0.59 1.19 -2.77 -1.87 0.16 0.28 1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1016.034 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 236.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.57 10 0.11 11 0.09 12 0.4 13 0.62 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.3 2 -0.57 20 0.37 21 -0.15 22 -0.15 24 0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.48 35 0.15 36 0.15 4 -0.87 5 0.03 6 -0.06 7 0.12 8 0.09 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 6 3 5 6 7 10 13 rings 6 5 6 8 9 11 12 rings 6 5 7 8 14 15 17 rings 6 9 11 16 18 21 22 rings 23 0 0 0 0 0 0 0 1 3