2998938 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 7 7 7 7 7 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 2 2 2 3 3 3 4 4 5 7 8 8 9 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 5 6 7 6 8 23 7 13 25 6 9 11 10 9 12 14 11 24 15 16 26 18 19 17 27 28 29 30 17 31 32 20 33 21 34 22 35 22 36 37 1 1 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 -0.2085 -2.5862 1.483 -1.3283 -0.3822 -1.3256 1.1059 -3.4606 -2.6512 1.8265 0.8586 -4.8479 2.738 -3.2439 1.0822 -5.4209 -4.6349 3.1724 3.5063 4.4008 4.7345 5.1818 -2.8335 2.8963 0.7905 -5.4556 -2.6419 0.5527 0.724 2.1458 -6.4987 -5.1092 2.5712 3.1714 4.7492 5.341 6.1378 1.3913 1.1133 -0.2569 -0.7016 2.7246 0.6095 1.0329 0.0571 -1.0643 2.2023 3.2107 -0.0116 -0.8808 -2.338 4.664 -1.2872 -2.431 -1.9089 -0.4501 -2.5193 -1.0607 -2.0953 2.0898 2.315 -0.9371 0.8776 -3.2327 5.1816 5.059 4.909 -1.3895 -3.4088 -2.2454 0.3424 -3.3249 -0.7332 -2.5713 0.1118 -0.1069 0.3968 0.1464 0.001 0.0548 0.2684 -0.1204 0.0393 0.2585 0.091 -0.2544 0.1377 0.0691 0.0116 -0.2223 -0.0635 0.9621 -0.9347 0.7086 -1.1882 -0.3666 -0.2002 0.3624 0.7041 -0.3776 0.1921 0.8182 -0.9446 0.0979 -0.323 -0.0424 1.8022 -1.5977 1.3483 -2.0275 -0.5645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002DC29A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 54.1289 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.78 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18410854339210457778 10622 236 17557403682074255263 1100329 8 18268432339434795649 11045515 52 18114747031935655460 11056379 131 18051700936836153046 11265709 11 18411421670130715376 11578080 2 17749931311612576844 12107183 9 18342187622760025321 12363563 72 18412269410812704974 12516196 113 18411698781605477370 12553582 1 18337948995906179330 12596602 18 13686003298434525279 12633257 1 18342469123153215083 12788726 201 18045219345443897338 12839892 36 17619609719881154760 12841375 25 18411699881011298276 12969540 37 18263358264727740574 13009979 54 17988376909296499161 13140716 1 18270677563231213272 13533116 47 18126284375582395603 13631057 29 18338801096902984342 138480 1 18410572928758632760 13955234 65 18053104205246097265 14251757 5 18190458247267552069 14767858 380 18261691354298669662 14790565 3 17547011827716856745 14866123 147 18125161524759422545 15042514 8 18123471583434068192 15342816 4 18410864235326811030 15352361 1 18411418392997133694 15927050 60 17764874984419566918 17492 89 18195244640832930507 1813 80 18272942600202156788 18222031 100 18201996625067727703 20286276 3 18265054824597587171 20374829 77 18410854334978988803 20388580 30 18411422838446313308 20403669 9 18342460322232755279 20567600 70 18336541716013105610 20645477 70 18266454506925623015 20693207 138 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18261662770479165208 9981440 41 17472973381924052537 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 427.84 11.12 4.32 0.8 3.54 5.27 0.06 -11.94 1.67 -2.48 -0.39 -0.74 -0.26 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 957.056 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 225.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 6 4 10 11 9 3 5 8 7 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 0.65 10 -0.15 11 0.11 12 -0.15 13 0.1 14 -0.15 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 -0.15 22 -0.15 23 0.27 24 0.15 25 0.4 26 0.15 27 0.15 3 -0.58 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 -0.71 6 0.11 7 -0.07 8 -0.15 9 0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 donor 1 3 cation 1 3 donor 1 5 acceptor 4 1 2 4 6 cation 5 1 5 7 10 11 rings 5 2 4 6 8 9 rings 6 13 18 19 20 21 22 rings 6 8 9 12 14 16 17 rings 22 0 0 0 0 0 0 0 1 3