9548123 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 35 8 8 8 8 8 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 2 2 3 3 4 5 5 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 16 16 17 18 19 20 20 22 22 22 23 23 23 19 7 12 8 30 10 17 22 21 23 8 9 24 10 25 13 14 11 12 15 16 19 26 20 27 17 28 18 29 18 31 21 21 32 33 34 35 36 37 38 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 1 7 2 9 8 24 2 1 8 3 7 10 25 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 4.4663 -0.4077 0.4522 -2.2223 -5.9234 5.8348 0.2574 -0.1699 1.7497 -1.6678 -2.4473 -1.7716 2.3323 2.5334 -3.8441 -2.496 -4.5627 -3.8903 3.7047 3.9055 4.4913 -6.5952 6.2707 0.0015 0.0605 1.7189 2.0917 -4.3809 -1.9809 0.2164 -4.3879 4.5116 -6.3543 -7.6697 -6.4072 7.3443 5.7582 6.0991 0.6405 0.7343 -2.8465 -2.9285 0.5499 0.479 -0.4703 -1.6614 -0.2146 -1.8365 -0.5902 0.6242 0.0494 -0.2453 -0.6212 1.8157 0.5717 1.7882 0.284 -0.0107 0.2538 1.8057 1.8286 -0.6577 -1.5235 0.0846 -0.4504 -1.5601 2.7682 -3.562 2.7499 -0.0367 2.4475 1.6009 2.3017 1.8656 2.4938 2.1687 2.5914 -0.1143 -0.1315 0.2513 0.0739 -0.2088 -0.5264 0.3332 -0.4315 0.2119 0.0776 -0.0617 0.8063 -1.5833 0.1172 -0.1272 0.0326 -0.0846 0.8928 -1.4969 -0.259 -0.0075 -0.3555 -1.5799 1.3958 1.7033 -2.5546 0.2232 -0.2213 0.4835 -0.1483 -2.3986 0.8468 0.0403 -0.9659 -0.1511 0.3462 -1.3817 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0091B15B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.5453 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.784 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10319926 262 18341316882517908506 10366900 7 17418380190274097888 10411042 1 17761215818761292187 10670039 82 18189911815816302436 11595378 159 17749096782461076332 12236239 1 17603866728174943002 12390115 104 18199761249826453217 12403259 415 17774722086240922682 12403814 3 17240480304280008559 12596602 18 17458064897688814912 12616971 3 16588308332260238622 12730499 353 17561366184060854686 12788726 201 17317910283588051082 12969540 114 17846769690147945053 13140716 1 18191874629034504929 13402501 40 18131345328087870424 13533116 47 18200872855644213090 13685833 64 10737291233744025965 13911987 19 16773527671872189860 14341114 328 17530680996230477921 173720 79 18040427777012787891 17980427 23 18261393415963376804 1813 80 16444180912508180130 200 152 14908187438689797838 20511986 3 17604137225110101116 20554085 129 18270949176841225491 20645477 56 18412827997089584647 20645477 70 16845303683411285454 21033648 29 17916857036943113840 212916 134 18410846659872314242 21792961 116 17774458135490272564 221357 26 16773798065342874632 22149856 69 18192174633165055233 22182313 1 18195837157341347599 23402539 116 18412542136782577151 23557571 272 18200600327105329654 23559900 14 18343027679550187398 345986 75 16661467542639869480 3472631 163 18335987549104280916 34934 24 18411979127443483359 3545911 37 18342460331006831756 4072396 5 18040710329936437073 495365 180 17846775183569781150 5104073 3 18118692015948576713 5486654 2 18412824673312626105 59682541 35 18261123993567075985 59682541 52 17059783186952253364 59755656 215 18339368453007737102 59755656 520 18409443682966992799 7808743 9 18408886269590126592 9981440 41 18260275139755937683 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 449.92 14.08 2.17 1.32 1.45 1.18 0.58 -9.44 0.59 1.86 0.11 -2.65 -0.21 0.49 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 966.557 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 26 15 8 28 18 13 11 16 7 20 2 19 6 10 14 25 5 29 12 21 4 23 9 3 17 27 22 24 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.11 10 0.42 11 0.09 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.11 2 -0.36 20 -0.15 21 0.08 22 0.28 23 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.4 31 0.15 32 0.15 4 -0.57 5 -0.36 6 -0.36 7 0.42 8 0.34 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 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 11 12 15 16 17 18 rings 6 2 7 8 10 11 12 rings 6 9 13 14 19 20 21 rings 23 2 2 0 0 0 0 0 1 4