69150096 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 46 47 48 49 50 51 52 53 54 8 8 7 7 7 7 6 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 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 11 12 12 13 13 14 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 27 28 14 22 15 23 7 10 33 8 17 18 10 16 11 16 8 29 30 31 32 10 11 12 13 14 34 15 35 15 19 37 38 39 36 40 41 20 42 21 43 24 25 44 45 46 47 48 49 26 50 27 51 28 52 28 53 54 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 19 16 42 20 21 43 3 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 46 47 48 49 50 51 52 53 54 -5.5625 -4.9012 -1.1177 0.326 0.4531 -0.2685 -0.0882 -0.712 -1.9021 -0.8438 -1.5536 -3.2492 -2.5856 -4.2602 -3.9277 0.6649 -0.2169 0.9199 2.051 3.1285 4.5348 -6.1871 -5.3618 4.8623 5.5382 6.1934 6.8692 7.1968 0.5348 0.556 -1.382 -1.3485 -1.9848 -3.5456 -2.3441 0.1785 0.5691 -1.0241 -0.6043 1.6967 1.4182 2.1779 2.9888 -7.2221 -6.1896 -5.6758 -6.1386 -5.7921 -4.5432 4.1179 5.3014 6.4496 7.6507 8.2333 0.3929 3.0907 -2.0586 -5.4566 -0.3084 1.9893 -3.0456 -4.4352 0.2348 -0.6691 1.5944 -0.1664 2.5291 0.7889 2.1381 1.0166 -6.7124 -5.6706 1.4505 0.629 1.0696 0.1576 3.5905 2.3492 0.2071 2.7665 0.6242 1.9039 -2.9091 -2.9217 -4.5812 -4.496 -2.3141 -1.2109 3.5903 -5.9897 -7.4729 -7.1055 -6.5742 -6.4424 -4.7708 2.5291 -0.449 -0.1446 1.0699 -0.6481 4.3355 2.7839 4.071 3.0467 -0.7933 3.761 -0.0472 2.2282 -0.0286 0.0739 -0.106 -0.2194 -0.0406 0.0426 -0.1401 -0.1568 -0.0255 -0.0566 0.0254 -0.0431 0.0576 -0.0101 0.0404 0.0088 -0.7408 1.1016 0.0335 0.0064 0.0138 1.2325 -1.18 0.4621 -0.4275 0.4691 -0.4204 0.0278 -1.0332 0.737 0.7014 -1.0508 -0.5658 -0.0705 0.0982 1.8435 -0.8093 -0.112 -1.7564 1.0475 1.4746 0.0523 -0.0395 1.0508 1.8373 1.7689 -0.9874 -1.7819 -1.7253 0.8342 -0.7815 0.8226 -0.764 0.0342 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041F259000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 111.1104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.848 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18122627142416310897 10411042 1 17402610148411344862 10940486 97 18117564144209075180 11297010 23 18050271579783089173 12236239 1 17894911811160705248 13540713 4 17898862241139520329 138480 1 17618504281541615390 14028597 1 17774455879962451977 14444916 359 18339941354205125946 14659021 117 18052243296162774562 14790565 3 18411136896729774256 14844126 61 18119248612933541858 14856354 85 16515688883390805632 14866123 147 18195528314184271275 15042514 8 18122065574545475755 15230672 131 18409450272670677414 15347591 1 17978508638789746085 15400415 2 18411136940112606852 15439362 3 18120932803086644061 15927050 60 18412824694202725430 16719943 64 18410854386882677730 21133410 171 17044236342731403906 22849339 104 18195550262104788862 23559900 14 17832983846192950147 255183 313 18125461923373030915 283562 15 18272375239513281009 3383291 50 18339642351171007474 3418910 222 17258503245649806066 38695281 34 18409165498230376298 4017518 198 18410859837481195502 4073 2 18267584792711701064 4408954 64 16086751959422460043 5265222 85 18410579526002745612 5385378 56 18194973941733837601 563151 97 18338784646930094189 59755656 520 18411414050937710916 6669772 16 18343308037192297390 6898599 12 18264211490584354972 77188 2 17186437941369134446 9981440 41 18335710433534979131 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 544.56 15.45 7.83 0.81 17.24 22.04 -0.05 -20.32 -0.54 -3.22 0.69 -0.41 0.16 0.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1158.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 303.6 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 9 4 3 8 5 2 11 7 10 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 37 1 -0.36 10 0.41 11 0.31 12 -0.15 13 -0.15 14 0.08 15 0.08 16 0.65 17 0.27 18 0.27 19 -0.18 2 -0.36 20 -0.18 21 0.03 22 0.28 23 0.28 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 3 -0.87 33 0.4 34 0.15 35 0.15 4 -0.81 42 0.15 43 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 0.37 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 cation 3 3 5 10 cation 3 5 6 16 cation 6 21 24 25 26 27 28 rings 6 5 6 9 10 11 16 rings 6 9 11 12 13 14 15 rings 28 0 0 0 1 0 1 0 1 3