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-0.6036 1.8542 1.9626 1.2352 -1.244 -1.083 2.6152 0.5767 2.9444 2.9639 2.5685 -0.939 -1.0868 -2.6388 -1.8488 0.0676 1.111 -0.6113 -0.5303 -1.6003 -0.7119 1.0121 -0.4772 1.1483 0.7912 0.9261 -0.6981 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039CE5C100000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 67.6375 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.676 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 16153708773090205647 10299344 5 17704354376981688910 10369192 42 18342455937255366759 10883706 142 18187358849228256970 11273773 118 17703237213428554273 11315181 36 18333448734602365525 11331351 85 11240006662967287874 11408170 108 9871486334517813980 11646440 116 16950285092349561348 11724838 91 16877662378956712650 12082328 90 18342457023776584055 12236239 1 18335699399373553131 12643181 29 14836116672408972294 12664476 115 17274821355372092529 12760667 363 12967130514641119258 13533116 47 17822565003110508090 14117953 113 13182744753474857024 14123256 10 17385722508669704823 14216079 64 12247690366047960484 14251752 14 17561081380516105518 14251764 18 13839985521622960950 14394314 77 18187929422164047397 14671636 106 18263082279458414027 14849402 71 18187929525200804556 14856354 85 18342454872742079183 14933364 13 18272651246853380292 15183329 4 15339116823108255991 15301273 46 10519990357369306934 15728490 51 17676489488744639467 1577012 14 18187079504038230497 16087824 20 15051468068151238739 16994733 274 18410008815101423672 18006028 8 13398631654065239866 18335252 98 18341617018220483142 21033648 29 16772931638012203395 21150785 3 18343865528447506594 21365058 27 18409167710308163747 21424621 283 18335422335686997376 21792961 116 16988565658711159630 21795232 338 18197499730628682859 22224240 67 16877661275297602930 23198884 109 18411982455283644774 23559900 14 14691987215877421290 28498 318 12103853358313091218 3004659 81 16056874745904502650 335352 9 14692568840284789686 34797466 226 18341895199969673198 4073 2 18409732880506183678 4098825 35 18272090444631741294 4107672 100 17989485212716808101 4325135 7 17385442129052170415 437815 12 12679460893835983378 445580 37 17917994949277715641 5104073 3 15358810094248088581 5265222 85 18059851822280486534 5283156 175 16630531722472579782 5385378 56 17386002824654053626 5470011 282 16702308975663859868 559249 180 9655568622343447149 5758199 1 17894349968923133450 59682541 35 16950566605622034097 59755656 215 14836410220596877908 6126387 218 10879994640437110862 6394761 36 14117803522026644079 9689198 14 18412547591438489500 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 547.53 26.85 2.06 1.43 11.54 1.84 0.44 6.5 -3.42 -1.46 0.49 0.12 -0.54 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1131.634 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 317.3 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 80 6 21 54 8 45 69 49 60 38 79 82 68 31 27 29 64 5 59 22 39 24 75 83 23 51 53 76 67 44 32 61 52 57 84 26 72 10 4 28 37 34 46 62 81 42 20 35 9 73 43 55 40 30 78 12 63 47 66 14 70 18 33 65 41 3 25 48 50 58 56 1 17 74 36 7 71 11 77 13 19 15 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 30 1 -0.08 11 0.27 12 0.27 13 0.33 14 0.2 16 0.57 17 0.05 18 -0.11 19 0.44 2 -0.57 20 0.18 21 -0.14 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 0.08 27 0.28 28 0.28 3 -0.36 4 -0.36 42 0.37 43 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.57 7 -0.73 8 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 donor 5 1 6 14 17 18 rings 6 21 22 23 24 25 26 rings 6 5 8 9 10 11 12 rings 28 1 0 1 0 0 0 0 1 2