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0.2974 2.7965 2.0857 -0.1751 1.2605 0.0125 -0.4891 -0.1583 -0.5713 2.9175 -0.7944 -1.405 0.3828 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.2788 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.929 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17313101922366966663 10693767 8 18129925892967941735 10930396 42 17907256131738474528 11045515 52 18411411830503344581 11115154 58 17917415567934629245 11227688 84 18409736178851591699 11578080 2 17316195036742176269 12160290 23 17909861775973426280 12166972 35 17822300122958728510 12293681 160 18189042106603582833 12403260 363 18337390444848276636 12553582 1 18408598158857074633 12788726 201 18192706748350980425 13140716 1 18264226806015141608 13149001 5 18043243750824494243 13583140 156 15864075394215214032 13911987 19 18262528116480079422 14347332 77 18268707213062187222 14508225 48 18411133649808871396 14537116 161 17474328771394050125 14790565 3 17836649626339770473 14910302 57 17488477273543862478 14955137 171 18338253647069751457 15439362 3 18050839224505341133 16752209 62 18336543833584787850 16945 1 18191041018431221266 17349148 13 18260822666623846514 17357779 13 18410009978636088004 200 152 18343301474545195134 20775438 99 17192597891161507351 21236236 1 18266183834071113156 221357 26 18337657716257409263 22182313 1 17610898272633422705 22907989 373 18115610196018713348 23175994 123 18263088858704005699 23402539 116 18342175561658440318 23419403 2 17826520160745866547 23558518 356 18047195141937227202 23559900 14 18261395581175584272 238 59 18050274071238218039 23929065 36 18123445234543138688 2748010 2 18265341779351025256 283562 15 18411136892661660456 3286 77 17060616728799039362 350125 39 18120944906088206408 46194498 28 17975386313016962229 532947 4 18052816133284405336 59755656 520 17603873260757351883 70251023 43 18272081691304002894 9709674 26 18267316339411323366 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 9.43 4.21 1.51 7.46 4.88 -0.06 -6.98 -4.78 -0.32 0.04 -2.17 -0.93 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1139.337 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 288.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 8 5 4 3 7 6 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 35 1 -0.57 10 0.3 11 -0.16 12 0.48 13 -0.33 14 -0.1 16 0.63 17 -0.2 18 -0.2 19 -0.15 2 -0.68 20 0.27 21 0.28 22 -0.15 23 0.26 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 35 0.1 36 0.1 37 0.1 38 0.1 39 0.1 4 -0.69 45 0.15 49 0.15 5 -0.66 50 0.15 51 0.4 6 0.05 7 0.16 8 0.21 9 0.21 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 6 cation 4 4 7 8 9 rings 5 6 11 13 15 19 rings 6 15 19 22 24 25 26 rings 6 5 7 10 11 12 13 rings 27 1 1 0 0 0 0 0 1 1