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0.6172 -2.2901 -0.6831 -2.1379 1.2113 1.6496 -1.2037 0.9855 -1.8452 -1.9947 -2.7902 -1.5037 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002599FF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.0779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.691 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18342739577196332689 10673678 19 18261396705681783149 10692045 39 9223234057516555805 10906281 52 18271538515933608355 11135609 187 18337392750555638337 11408170 132 18340753872752144261 11443803 9 18339635746529398464 11505856 67 16378082972092951670 11513181 2 17985002405211058876 12166972 35 18337951169813441000 12838862 33 18261950869092823244 12838863 1 18339356371744514786 13150687 139 18338532940883960468 1361 2 18408326609439573504 13617811 41 18338508742031127017 13673619 4 12463581663962109504 14117953 113 18261680354872399268 14142895 15 18187928439274750103 14347424 109 8142080944612617262 14767858 380 18342457067000706145 14931854 50 18341910610007051532 15082195 135 18342742935813317714 15183329 4 18413390956118880349 15276724 80 18261673654749940437 15352257 5 13470684871610868253 15799311 1 16630253528413221383 17492 89 17842558435764683487 19319366 153 18336254670570014875 20157964 124 18259987076145887312 21033648 29 15213298655739039080 21344244 181 14979963592200263036 21716022 299 16126708998777488158 22149856 69 17917154910300393227 23522609 53 17915764032312689233 23559900 14 17914050898068522962 25269216 80 15626237830898655408 255183 451 18054796074964684150 27425 322 17023751263677353208 3004659 81 18058447612655909123 3044373 193 16588033424125090429 335352 9 18335428963776278284 34797466 226 18409453557623754991 394071 54 18114192929551605565 4325135 7 18342736308346197757 474 4 18408893927832988960 513532 50 17703796899512960692 57527293 21 13190903220886343264 57527295 17 16126440791244397452 6058803 2 17983587299038103017 6201460 15 12675019867767374716 6327066 14 18190189077952464740 6371009 1 18410012131196023144 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 607.24 20.36 3.76 1.65 36.92 1.06 -0.18 -5.95 -10.08 -6.77 -0.86 -0.5 -0.12 -3.29 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1286.586 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 26 57 59 18 53 67 24 8 30 12 71 9 27 60 33 11 40 38 55 22 37 70 39 48 62 29 31 68 10 64 44 4 52 34 14 20 36 65 42 69 46 21 13 35 51 15 6 45 7 56 16 19 28 32 17 49 50 54 25 41 3 58 47 23 61 63 66 43 2 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 39 1 1.45 10 0.42 13 0.36 15 0.57 16 -0.01 17 -0.15 18 -0.15 19 0.44 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.17 24 -0.11 25 0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 0.28 4 -0.65 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 19 23 24 rings 6 16 17 18 20 21 22 rings 6 25 26 27 28 29 30 rings 6 7 10 11 12 13 14 rings 31 1 1 0 0 0 0 0 1 3