35261847 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 48 49 50 51 52 53 54 55 56 57 58 59 16 8 8 8 7 7 7 6 6 6 6 6 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 1 1 1 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24 24 24 25 25 26 26 28 29 29 30 30 31 31 32 32 33 33 34 11 12 10 19 24 27 8 10 11 11 18 27 29 54 9 35 36 13 37 38 12 14 39 40 41 15 42 16 17 20 43 21 44 22 23 20 21 45 46 25 47 26 48 27 49 50 28 51 28 52 53 30 31 32 55 33 56 34 57 34 58 59 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 1 10 14 15 42 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 48 49 50 51 52 53 54 55 56 57 58 59 -2.063 -4.4453 4.0096 6.1893 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-1.0272 1.3394 1.4225 -0.9506 -0.55 1.3484 -1.0248 0.1317 0.1248 -0.4093 -1.3713 0.8413 -1.0827 1.1301 0.168 0.7873 -1.0755 -1.3949 0.373 -0.7626 -1.3943 0.3511 -0.3861 -2.1428 2.0848 -1.9252 2.3157 2.3827 -1.8511 -0.8255 -1.4422 2.2435 -1.9773 0.0668 -1.6358 -2.3499 1.6361 -1.8315 2.1036 0.3929 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 021A0D9700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 139.335 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.683 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10280341 67 18341883105162919816 10533779 1 18410285900711533412 10625338 131 18411131464345575808 10930396 42 16732985311002163357 11061554 47 18272930562184916376 11181472 205 18407760344910343410 11409948 8 18334871515654975169 11578821 258 18413107264417130312 12133447 93 18339936956754766732 12522641 68 18272933856182668454 12539765 74 18342742875805874950 12895837 130 18411983576275513783 13248334 5 18192428559827143706 13726171 33 18270407092609412419 14040222 383 18337387244486069330 14394314 77 18335423469538011532 15198563 99 15698011708403436394 15399244 5 18343010104797109522 15510800 12 7997971306299146256 1577012 14 18408601453287212698 15840311 113 18261115115489996486 16126227 98 18410577270801439090 16989713 51 17345181410404591615 16992752 21 18199180862585794583 16994733 274 18409164420515306370 1768 4 18341059536514518329 17686467 74 18337951303295523995 19302320 297 17894636968214834868 20105231 36 12463290349700776751 20609170 114 17531814683673047699 20766409 102 18411983590004447525 21057603 130 11455896863389401808 21298829 104 18334860528553663828 21585482 111 18335701624900440044 21792938 703 11815601009457074574 23522609 53 17058098680153121899 23576562 1 16127791089184272777 24771293 8 18334013899661581772 3711267 37 18334020523008008892 3918712 181 18412260623821554336 4403749 210 18334018294004599251 44802255 64 17703792560847556135 4516262 110 18261667078648289559 54039377 194 9007056872981931928 5470011 282 13901903449868719904 5718773 13 9295286136657966522 5776283 40 18343300379312990704 5937810 71 18131358496515193553 6201320 82 18270979976632700608 6289498 60 18186798067980807368 636775 72 18409449189473482589 6673363 416 18202002179203953905 6698420 124 18040999544999026306 9980921 7 18260261950433253957 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 671 36.05 4.03 1.21 59.84 0.72 0.13 38.69 -0.93 -2.72 -0.08 0.6 0.25 -1.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1443.455 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 369.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 4 25 31 28 14 22 3 21 30 20 15 23 18 29 12 7 8 19 10 27 5 24 26 6 16 9 11 17 13 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 48 1 -0.24 10 0.62 11 0.65 12 0.12 14 -0.18 15 0.03 16 -0.15 17 -0.15 18 0.18 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 -0.15 26 -0.15 27 0.57 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.42 51 0.15 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.63 7 -0.55 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 6 15 16 17 19 20 21 rings 6 18 22 23 25 26 28 rings 6 29 30 31 32 33 34 rings 34 0 0 0 1 1 0 0 1 2