2320547 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 17 16 8 8 8 7 7 7 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 2 2 2 2 3 6 6 6 7 7 8 8 9 9 9 9 10 10 11 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 18 19 19 20 21 22 23 25 26 26 26 23 4 5 24 26 21 11 12 18 22 24 24 25 10 11 13 14 12 15 16 17 27 28 29 30 31 32 19 33 21 34 20 35 36 37 38 20 39 40 22 23 25 41 42 43 44 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 11 6 9 16 34 21 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 36 37 38 39 40 41 42 43 44 -2.4481 -4.2833 -0.156 -3.7498 -5.7237 2.4541 -2.4266 -4.7134 2.1404 3.5399 1.5054 3.6535 2.2082 1.4086 4.5986 0.2445 4.8438 2.3288 5.7947 5.9162 -0.6114 -2.0754 -2.9326 -3.7541 -4.2657 -3.4967 1.7206 3.2496 1.8845 1.9547 0.3877 1.3596 4.5072 -0.2034 4.9598 2.498 3.0529 1.3347 6.6408 6.8564 -5.0442 -3.8117 -2.4136 -3.8148 3.6573 -2.0548 2.0795 -2.4528 -2.1601 -0.5189 -0.2288 0.4495 0.5982 0.016 0.1873 -0.6211 2.1235 -0.0435 0.0521 0.4944 -1.2318 -1.0942 -0.5635 -1.2 1.261 1.0331 2.0501 -0.4497 1.6947 -3.0776 2.4938 2.4504 2.6855 0.1427 0.2962 -1.1341 0.5442 0.1583 -1.7297 -2.1763 -0.6445 -0.9356 -0.5506 -1.6742 2.4144 -2.742 -3.0003 -4.1094 -0.7596 0.4695 0.752 1.7716 0.2342 -1.379 0.1736 -0.1691 0.7216 0.5835 -0.6367 -0.6672 0.8788 1.9086 1.4786 -0.9783 -1.0306 -2.7012 1.1102 -0.1339 -0.0391 -0.1014 -0.413 0.1218 -0.4325 -0.7622 1.7886 1.0121 -0.0058 2.8422 2.0837 1.7919 2.4407 -1.9059 -1.9875 -2.6707 -3.3897 -3.1298 1.7917 -0.4034 -0.6662 -1.7521 -0.6512 -0.5984 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002368A300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 104.0728 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.849 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18059275627396257192 11370993 144 17417544514218708307 11545043 162 18412542111044317777 11796584 16 18262516988177538970 11828532 37 18044942518150211315 12236239 1 17095809819487190372 12293681 4 18200594683381452040 12363563 72 18262806301638213995 12616971 3 16805330967609956036 12633257 1 17274828011980934079 13402501 40 18202565072874777935 13583140 156 18130216078206224302 14251751 18 18410857672157872442 14294032 229 17460020792222172261 14386348 63 18131633348399002325 15537594 2 17894349939216870561 17349148 13 17022904540654510856 18927931 339 18409730668787410791 200 152 16081089242784731708 20403669 9 18339928216142793059 20511986 3 17458893856278111668 20600515 1 18339932514983511925 21033648 29 17345168044391960616 21033650 10 17681859314371325140 21065201 7 18337668607862006688 21133410 58 17475219680487148567 21623969 137 17489869332558401598 22122407 14 15698000738998829209 22182313 1 17703513169230053228 23402539 116 16081369601270359940 23557571 272 18270120093809120252 23559900 14 18410284813710059817 23569914 152 12978326759895204058 3383291 50 18411139165338469035 397830 11 18199732783041087552 4015057 19 17916284161410649857 4073 2 18271244915805271928 465052 167 18130787837791807622 508706 21 18342736330022176903 5104073 3 18343579655213646216 5326457 24 17750228106842958202 602551 16 18408322185564846674 7471813 234 16877947126962131028 7495541 125 18341895212464333960 7970288 3 18189899910352204067 9709674 26 18343861117558512517 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 508.24 12.89 3.03 1.61 3.47 0.45 -0.32 -6.95 1.58 -5.42 -0.25 1.46 -0.54 1.89 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1085.089 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 10 14 13 2 4 8 5 9 11 12 6 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 -0.14 11 -0.04 12 0.1 15 -0.15 16 -0.14 17 -0.15 18 0.37 19 -0.15 2 1.2 20 -0.15 21 0.47 22 0.4 23 0.18 24 0.61 25 0.16 26 0.11 3 -0.57 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 5 -0.65 6 -0.57 7 -0.62 8 -0.62 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 3 7 8 24 cation 3 9 13 14 hydrophobe 5 6 9 10 11 12 rings 6 10 12 15 17 19 20 rings 6 7 8 22 23 24 25 rings 26 0 0 0 1 1 0 0 1 1