3050433 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 17 9 8 8 8 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 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 23 24 24 25 20 21 10 36 12 16 40 8 9 12 13 14 10 26 27 11 15 16 28 13 17 14 18 29 30 19 31 32 33 20 34 21 22 20 35 23 24 37 25 38 25 39 41 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 10 3 8 16 28 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 -1.0393 -3.2814 4.4502 2.2376 2.8743 2.0166 -0.7383 3.3142 1.2445 3.1633 -0.1645 1.6298 -0.9866 0.4186 1.9076 2.2961 -0.8614 -2.1617 1.2069 -0.1762 -3.2602 -2.1438 -4.3575 -3.241 -4.3479 3.9937 3.8168 2.7357 0.4678 0.3871 2.9898 1.2709 2.2732 -1.9461 1.7611 4.8419 -1.2858 -5.219 -3.2305 2.3059 -5.2015 -4.8156 1.7202 0.423 2.3691 2.7173 0.2702 1.2085 0.3831 -0.9222 0.3417 -0.9501 1.3027 0.2858 1.0369 -2.1275 1.4691 -2.1613 0.4939 -3.3226 -3.3419 1.2106 -0.0326 1.4033 0.1603 0.8781 -0.3967 1.3138 -0.6064 0.0601 1.7849 -2.1914 1.4255 1.4294 -2.1881 -4.2327 1.2782 -0.5655 1.9627 -0.2412 3.4143 1.0298 -0.0326 1.5742 -2.0312 1.7569 -1.5998 0.7691 1.6366 0.1032 0.5473 -1.4174 0.6061 1.6316 0.7697 2.4896 0.2419 -1.9693 0.4431 -0.125 0.061 0.174 0.3343 -1.4109 -0.5049 -2.2503 -1.7972 0.4654 0.3932 -1.7536 2.9831 3.2895 0.1787 -1.5906 -3.0633 0.5285 -0.1545 -1.7839 -1.81 -0.1523 -3.2594 -1.9694 -2.4513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E8BC100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 91.8321 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.69 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18264514882277412553 108634 29 17839436114820454007 10906281 52 17631728404452540432 11387372 6 11523790550136130772 11578080 2 18192429899819230492 11640471 11 17315893727717157812 11725454 13 17022908947148577037 12160290 23 18046624778934018203 12173636 292 18339096980714381305 12293681 25 17631174263503364222 12788726 201 17395005895643460230 12824470 246 13686310062336247958 13149001 5 18129946809510751024 13681431 1 17759231899924882451 16945 1 18271235049848609931 1813 80 17548420302096012559 20600515 1 16054328113206530739 20642791 105 18336822113059033082 20691752 17 18271232863900530513 21452121 99 18194945555920224282 22112679 90 17271445695154336547 22182313 1 17699849824177202586 2255824 54 18126824041985381435 22907989 373 18049449441327115567 23419403 2 17269492210768168871 23557571 272 17908131436775945058 23559900 14 12830329162355346337 238 59 18336546023522242955 26353 1 17040080307944731655 2748010 2 17841142574151971082 4409770 3 17404265965408460794 46194498 28 17825665548237575191 474 4 18261388893510519463 633830 44 18060128860867015041 81228 2 17759522565904785963 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.51 6.63 4.03 2.21 3.47 6.34 -0.18 -4.99 -3.96 -0.83 0.11 -0.52 -1.77 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1036.391 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 23 14 26 31 7 30 12 19 25 6 28 20 22 29 8 33 24 9 32 27 10 13 21 2 18 11 5 16 15 4 3 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.18 10 0.28 11 0.09 12 0.57 13 0.28 14 0.31 15 -0.15 16 0.28 17 -0.15 18 0.09 19 -0.15 2 -0.19 20 0.18 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 31 0.15 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.4 41 0.15 5 -0.68 6 -0.48 7 -0.7 8 0.3 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 6 18 21 22 23 24 25 rings 6 9 11 15 17 19 20 rings 7 6 7 9 11 12 13 14 rings 25 1 0 1 0 0 0 0 1 1