46507576 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 17 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 2 2 3 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 11 13 13 14 14 15 15 16 17 17 18 19 19 20 20 21 21 22 18 10 11 12 6 35 12 17 28 10 8 10 12 23 9 24 25 11 13 14 15 26 16 27 16 29 30 18 19 20 21 31 22 32 22 33 34 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 7 8 10 12 23 3 1 6 -1 4 10 7 2 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 28 29 30 31 32 33 34 35 -4.0471 2.7664 -0.0962 2.7129 -1.6168 1.6022 0.6742 1.3178 2.3039 1.7043 2.985 -0.3782 2.5966 3.9337 3.5409 4.2065 -2.8423 -4.0195 -2.8571 -5.2116 -4.0492 -5.2265 0.1939 1.8571 0.5521 2.0924 4.4594 -1.6758 3.7607 4.9421 -1.9955 -6.1379 -4.0625 -6.1546 2.5381 -0.6341 -1.1492 -0.0752 -3.5239 -0.4397 -3.1039 -1.0399 0.056 0.8371 -1.8322 0.2093 -0.4608 2.1732 0.8872 2.8647 2.2232 0.0314 -0.0088 0.5416 0.4611 1.0115 0.9714 -1.7491 -0.3931 0.724 2.6845 0.3854 -0.7917 3.9047 2.7648 0.6099 0.4367 1.409 1.3373 -4.4758 2.3772 -0.4973 -1.2106 -0.878 0.5478 -0.144 0.8182 1.6624 0.8493 0.0554 -0.1934 -0.0807 1.1365 -0.9576 0.3739 -0.6721 0.02 0.767 -1.2782 0.2159 -1.8293 -1.0823 1.507 2.506 2.0752 1.9522 -1.7643 1.5008 0.5982 -1.2596 -1.9255 0.7844 -2.8401 -1.5116 -0.9699 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.07.16 02C5A63800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3559 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.474 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18265066884596820068 10319926 262 17168130244064725768 10498660 4 18339917229289467337 11370993 144 18264786384904480297 11552529 35 17988366000628628099 11595378 159 15357688674350702333 12633257 1 15647042806978177501 12730499 353 18410581711935020299 12769317 202 18411978083265465296 12895836 83 17899714628606879324 12895837 130 16957906031065528004 13009979 54 17200802094660914762 13034934 17 18115595979560756379 13224815 77 17385439917138393821 13955234 65 18410572851380812362 14081887 123 17095517401318898725 14178342 30 16298383565766649563 14556957 393 17690598220199581878 15961568 22 17385726932233124933 16752209 62 15195565689367208535 17134986 127 18339919441545388076 1813 80 17485939536119584542 18186145 218 18272091659954524552 18915476 22 18410303501154709635 19784866 34 18200591522464499696 19862831 5 16917347065117593513 20645477 70 18339921511482670223 21033648 29 18260824934266676945 21065201 7 16733272257397690619 21756936 100 17170393177024654168 2255824 54 18201433627896299662 23557571 272 17603596226955705289 23559900 14 17313667031971623355 25 1 18271532004478233736 3060560 45 18343018913358249868 312423 11 17917434155814244355 341906 21 16443340958179820533 474 4 18342453793808384833 495365 180 18341039792117003736 5104073 3 17240760636943741849 5281201 14 18266173938002324357 57724786 102 18340493245008182761 633830 44 17845948431928691464 6442390 28 18265618877867298474 6823239 73 17386016017838674750 7471813 234 17915736479696070666 7808743 9 17751927071377759548 8272917 22 18342740684749216846 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.05 10.61 2.72 1.65 9.47 1.6 0.43 -5.56 -1.09 -4.29 -0.54 1.41 -0.09 1.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 922.553 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 232.8 Conformer RMSD 7 2010.07.16 0.6 Diverse Conformer ID List 6 2012.02.08 1 13 53 33 54 39 5 46 42 28 25 56 20 10 44 51 58 48 30 9 43 40 49 27 34 41 57 8 24 47 4 14 26 35 7 16 18 45 3 50 29 36 21 17 11 55 15 19 38 2 12 31 37 22 6 52 23 32 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.18 10 0.54 11 0.08 12 0.57 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 0.18 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 4 -0.34 5 -0.55 6 -0.51 7 0.12 8 0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 anion 1 5 donor 6 17 18 19 20 21 22 rings 6 2 7 8 9 10 11 rings 6 9 11 13 14 15 16 rings 22 1 0 1 1 1 0 0 1 4