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1.4157 -0.2845 -0.002 -0.3516 0.1484 -1.1758 -0.3099 -1.6339 -1.2012 -1.3367 -0.9993 0.1408 -1.7796 -0.0189 0.4066 0.1057 1.1716 0.5702 1.6207 1.3201 0.5716 1.8859 2.2835 1.2535 -1.1327 0.6909 -0.6832 -0.0097 1.6695 2.814 2.1328 1.5592 -0.0986 -0.7338 0.3374 -1.3659 0.8552 -1.545 0.622 -2.3303 -1.598 -2.1337 -2.6623 0.4816 1.4252 -0.9994 -0.0424 0.3555 2.2087 1.6736 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041AC1E300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 88.2395 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.765 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10462674 369 18340220685956012310 10838868 158 18128273198010305270 10864689 126 18334283293892567043 117089 54 18411984702026307415 11756154 5 18411693305205475475 11828532 37 18117002298321068515 12645989 146 18270678804814605879 1361 87 18409157827724630533 14279260 333 18267297643455821646 14461889 52 18058998481862872090 14659021 117 18338515236026517961 15183329 4 17603865572987346794 15274700 256 18408318918408278226 15351339 4 18262228902903684882 15361156 5 18340763832179254845 15406563 47 17413026491732644781 15510800 12 18340480149087927201 16096371 109 17128999862394061984 16993438 75 18271244894272367855 17627616 140 17902511489449978307 17909252 39 18341899653128618392 19611394 137 18343019983058359610 20609170 114 18335406986270519120 20721686 56 18270672172951908253 21033650 10 17385718076416702473 21196832 93 18409168827067141204 21307412 95 18335408111509654831 21796203 349 17417818404178231464 23428019 142 18264768749178003067 23466295 7 18411427198260560449 23536364 44 18409168796728271731 23559900 14 18189329251279703949 25025965 108 17486185860999900110 395649 100 18339081476578294318 4073 2 18270120085624899620 437795 139 18259990374907591980 437815 12 18343017814020792605 4435113 14 17987525801333944526 484989 97 18272933800774334408 49967989 163 18336559213926465382 5047190 19 18336276660870460086 54583773 228 18335146436664845308 6009941 240 18338793395303904252 6201460 15 16768422772128006639 6431902 208 18202279165575967092 9980921 52 17411324822271643911 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 630.73 20.75 5.69 1.65 27.03 2.18 -0.29 -21.72 -3.34 -6.66 2.17 -1.33 0.07 4.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1326.514 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 355 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 1 30 43 87 38 10 88 78 63 11 20 4 65 56 86 41 21 51 14 80 64 23 29 49 77 74 47 68 16 67 76 70 18 48 12 84 73 71 34 72 42 90 83 75 24 19 37 45 44 60 27 36 31 5 62 55 33 58 39 81 89 6 52 82 17 59 15 69 54 22 7 3 46 40 91 61 79 85 2 66 35 32 53 13 28 8 50 25 57 26 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.33 10 0.37 11 0.37 12 0.27 14 0.1 16 0.3 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 0.62 23 -0.12 24 0.54 25 0.37 26 -0.18 27 0.03 28 0.1 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.81 49 0.15 5 -0.84 50 0.15 51 0.37 52 0.15 53 0.15 56 0.15 57 0.15 58 0.37 59 0.37 6 -0.73 60 0.15 61 0.15 62 0.15 7 -0.8 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 1 7 donor 6 1 23 25 26 27 28 rings 6 14 17 18 19 20 21 rings 6 27 28 29 30 31 32 rings 6 4 5 8 9 10 11 rings 32 0 0 0 0 0 0 0 1 4