69608177 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 17 9 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 26 27 28 28 29 30 30 31 15 22 9 10 8 14 34 14 27 21 27 29 31 12 13 15 16 11 32 33 18 19 15 35 16 36 17 37 20 21 22 38 23 39 24 40 41 25 25 42 26 43 44 28 29 45 30 46 47 31 48 49 1 1 1 1 1 1 1 2 1 1 2 1 2 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 20 17 40 24 26 43 3 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 -3.0327 -7.5229 -3.9114 1.6021 1.9157 3.9461 5.5162 0.2051 -2.5582 -4.3864 -5.7784 -0.6352 -0.3362 2.4047 -2.0169 -1.7179 3.6383 -6.0042 -6.8547 4.1719 4.3727 -7.3064 -8.1568 5.3376 -8.3827 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Szybki openeye.com 2012.11.26 110.8468 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.81 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17834119646427528786 10673678 19 18411989061133217614 10835480 77 18408609162410397155 11101153 10 18340491050322274665 11135609 127 18411415112058402826 11135609 187 18341049739467009226 11297010 23 18272942613994583038 11443803 9 17275098445609193326 11621639 208 17900250906497414180 11828042 200 17843106272583221039 12144603 126 17989213608293044321 13150687 139 17988375819071138206 13248334 5 18338520721538914330 14117953 113 18411427220273441020 14415360 78 18196924698847985092 14598715 104 17022894632745617349 14904525 67 18043242454177862325 14931854 50 17774453771445128512 15183329 4 17274816923129411935 15198563 99 17335625697166943350 15276724 80 18339077086716049557 15684393 108 18342164584740494975 15840311 113 18409455760551705013 15890870 6 18339085990758454984 15968369 153 17894627024758370709 16994733 274 18114740537670524465 18335252 114 18412546505692829068 20157964 124 18410859828474061250 20554085 129 16660366969637616272 20715895 44 18338241565796362880 21033648 29 17385728032345852454 21150785 3 17846494820994303185 21298829 104 18337956796020846332 21344244 181 11887951055712166260 21781055 127 15069188857989531946 23081809 10 17703508780016063259 23516275 100 18186517722275132748 23522609 53 17559414486882340985 23569914 2 17171200050502018973 23569943 247 9511468805834705445 306946 40 17240470409108375861 3534868 343 17773042955955083010 397830 11 18114198461859535883 4073 2 18408045130479327339 4169191 19 18411423916826269137 4258327 124 18342178894901098211 44249763 50 17458630025670722491 5470011 282 18340760469689139447 57634706 306 18260264165824072882 6058803 2 17342394989935015187 6327066 14 18338521971331367952 6898599 12 18200594829499952383 70634741 139 18338518651348392443 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 606.77 25.97 4.6 1.42 22.46 1.62 -0.22 -27.68 -7.23 -13 -1.02 3.06 -0.2 -0.66 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1316.065 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 329.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 47 82 72 46 59 38 22 75 29 7 96 84 88 13 57 54 73 66 5 69 94 100 53 58 23 102 93 24 78 41 33 15 76 60 99 48 89 35 34 83 30 98 64 104 68 3 97 36 56 21 27 90 39 106 14 62 81 63 10 87 17 50 43 91 65 103 31 12 4 9 77 49 67 80 105 26 86 71 20 92 8 55 52 40 37 25 32 85 44 70 19 11 6 28 51 101 2 74 18 42 16 79 95 45 61 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 47 1 -0.18 10 0.42 11 -0.14 12 -0.15 13 -0.15 14 0.41 15 0.18 16 -0.15 17 0.03 18 -0.15 19 -0.15 2 -0.19 20 -0.18 21 0.16 22 0.19 23 -0.15 24 -0.18 25 -0.15 26 0.03 27 0.47 28 -0.15 29 0.16 3 -0.36 30 -0.15 31 0.16 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 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 -0.62 6 -0.62 7 -0.62 8 0.1 9 0.08 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 9 1 3 acceptor 1 4 donor 1 7 acceptor 3 4 5 14 cation 3 5 6 27 cation 6 11 18 19 22 23 25 rings 6 5 6 14 17 21 27 rings 6 7 26 28 29 30 31 rings 6 8 9 12 13 15 16 rings 31 0 0 0 1 0 1 0 1 4