55900171 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 45 46 47 8 8 8 7 7 6 6 6 6 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 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 26 27 27 27 16 27 13 15 7 13 30 8 15 35 7 8 11 9 10 12 28 12 29 31 32 33 34 14 16 18 17 19 21 22 20 36 23 37 23 38 24 39 25 40 41 26 42 26 43 44 45 46 47 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 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 38 39 40 41 42 43 44 45 46 47 3.8671 3.6563 -4.3617 2.1026 -2.7717 -0.3258 0.871 -1.544 0.8497 -1.5653 -0.3029 -0.3684 3.3812 4.5058 -4.0743 4.702 -5.1449 5.3698 5.7623 6.4302 -6.3612 -4.9546 6.6265 -7.3875 -5.9807 -7.1972 4.2157 1.726 -2.4613 2.0848 -0.2997 0.554 -1.1501 -0.3849 -2.6822 5.2265 5.9208 7.1026 -6.5292 -4.0415 7.4519 -8.3344 -5.8365 -7.9968 3.4428 5.1751 4.2629 1.1907 -2.0739 -1.9287 -0.3099 -0.2183 -0.2496 -0.9653 -0.9245 -2.3558 -2.3151 1.2433 -3.0308 -0.8798 0.085 -0.7278 1.0783 0.2556 -0.0118 1.975 0.885 -0.0156 1.471 1.8783 0.9287 2.4153 2.1441 0.4565 -2.9862 -2.9148 0.703 1.6994 1.6194 1.6358 -4.1138 0.7898 -0.7796 2.7522 0.8102 -0.9539 1.7122 2.5768 0.7181 3.3582 2.8786 0.6288 0.8031 -0.6161 1.6844 -0.1744 0.1187 -0.2107 -0.1102 -0.1612 -0.1328 -0.0823 -0.0253 0.0253 -0.2762 0.0538 -0.2266 -0.3463 -0.0127 0.613 -0.0458 -1.437 0.4816 -1.5684 0.5806 -0.7031 -0.6091 0.5498 -0.7339 -0.1074 2.8562 0.0099 0.0855 -0.2505 0.7186 -0.8417 -0.8464 0.1376 -0.1182 -2.1928 1.2244 -2.4179 1.1029 -1.2391 -0.7116 1.0382 -1.2533 -0.1331 3.6102 3.2532 2.6436 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 0354F80B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.1206 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.597 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113339713366231033 10674148 151 18186804695668427528 11991303 11 16343694465728003477 12166972 35 12823294606734499914 12342043 65 12685630211098818528 12596602 18 16660360364162888129 12778500 126 18186792575122902418 13782708 43 9295287240200648701 14020679 6 17313388984262628089 14251764 18 17676207996334260477 14556957 393 16200167503124297121 14790565 3 18410576141473038141 14931854 50 17918004875627598960 14933364 13 18411141329183587493 15183329 4 15841554067721481829 15188451 53 11527957729522639068 19377110 9 16226045582999090749 20058555 10 18337108952497245781 20281389 69 18333732399210537325 21033648 29 18271516602562019136 21424621 283 18259706683743684507 21682296 61 8646770010809445421 221357 26 17060345115389377016 23081809 10 18261383468661330447 23559900 14 17989207096531077928 24771293 8 18264484156456638356 2748736 6 18335973199702882373 293599 30 18410857663747376991 3411729 13 18260547775526428971 3627633 1 17762059143921489463 3663271 9 17022902359011747321 3918712 181 18411130320977679985 4073 2 18041006162736312707 44249763 50 17916851530299226255 465052 167 8214140763754509362 5104073 3 18113052723124498811 5758199 1 18410579474990048075 59682541 35 18187660102851074073 59682541 52 16773804675666340476 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 528.08 20.82 2.73 1.29 12.43 0.98 0.82 -16.41 -1.16 1.11 -0.19 -2.57 -0.45 0.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1146.24 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 286.5 Conformer RMSD 7 2012.01.18 0.8 Diverse Conformer ID List 6 2012.01.18 1 32 18 31 41 27 44 6 9 37 5 38 23 42 8 34 35 2 26 39 16 22 40 7 11 12 21 36 24 29 33 19 3 30 20 25 43 4 15 28 17 10 14 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.36 10 -0.15 11 0.14 12 -0.15 13 0.54 14 0.09 15 0.54 16 0.08 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.15 29 0.15 3 -0.57 30 0.37 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.55 6 -0.14 7 0.12 8 0.12 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 6 14 16 18 19 20 23 rings 6 17 21 22 24 25 26 rings 6 6 7 8 9 10 12 rings 27 0 0 0 0 0 0 0 1 4