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5.4844 0.5314 -1.8382 -0.9793 -0.0606 -2.6297 0.7355 -2.5412 -3.9576 -2.5304 0.8207 -0.8089 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 032E8FF800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 96.1441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.809 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 14567534525590289417 11093857 51 17769909583791385319 11112662 9 17897432020190815393 11421498 54 17988084521077161297 11488393 25 18410862091710836178 11763715 3 17537145953035555754 11991303 11 16735508861321787252 12058002 1 18342178856141171410 12156800 1 16228318423725774699 12166972 35 11239453652522379709 12788726 201 17107915223260132081 1361 2 18341614854390097876 13636023 51 17483930732617324326 14856354 85 14834402422223584750 150020 26 17703784791773729271 15484559 13 17534331538497619861 15775530 1 17754489989863360792 17909252 39 18341060665367989973 17974551 9 16413204340958164329 17980427 26 17408582476334562696 20028762 73 18268704102978266556 20567600 347 18116425023949666317 20600515 1 17689682317632463425 20602899 9 17769669920421611660 20771845 140 17985251109507822075 21716022 299 17560816432452263110 23559900 14 18128802080968663861 25222932 49 17535163856321391507 3383291 50 18197490930483130340 3552219 110 17274268228130806862 376196 1 18044927115869687437 469060 322 17696777479019820374 497634 4 16410979947742576310 5080951 261 13927180856602593859 5265222 85 15383273948994081123 550186 7 17175469702970124491 563151 248 17690240075413529880 59444896 2 17200833027067932722 6669772 16 17678442272497106496 86090 222 17096666477333066619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 646.57 8.15 5.86 3.97 15.08 0.5 -5.75 -0.49 5.97 -9.54 4.19 -0.88 -3.73 1.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1438.042 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 340.6 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 13 39 54 38 15 72 58 62 10 51 61 19 69 70 12 24 49 63 56 44 48 11 33 8 65 28 40 6 64 73 5 46 53 47 52 7 31 71 60 16 34 68 27 55 57 25 50 14 23 2 42 67 43 29 18 45 17 21 32 66 20 37 36 9 30 22 41 4 26 35 3 59 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 51 1 -0.57 10 0.57 11 0.63 12 0.18 13 0.53 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.44 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.01 31 -0.15 32 -0.15 33 -0.15 35 0.15 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.48 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 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.63 7 0.5 8 0.12 9 -0.14 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 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 3 19 26 29 30 rings 6 24 27 28 31 32 33 rings 6 4 6 8 11 12 13 rings 6 8 12 14 17 20 21 rings 6 9 15 16 22 23 25 rings 33 1 0 1 0 0 0 0 1 2