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-0.4654 0.5118 -1.2501 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017B825800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 45.4341 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 63.348 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 16950287325510846229 10014705 185 18201438107931934355 10447042 23 13110963124028289980 11089746 13 17989202637938338562 11135609 149 16125855743130708700 11135609 99 10015589377059269884 11405975 8 17749672986192508082 11552529 35 17096943579115704643 12236239 1 18413387648555959223 12596602 18 16587746438911359809 12616971 3 17822283613236304526 12633257 1 15936419952683288195 128620 24 11743845754766679762 13167372 99 18335983081963694260 13533116 47 17916871209860930462 13685833 64 10879985879246756405 1420 363 8646768902396510341 14251758 9 18260551099645927910 14341114 176 15285357314506850206 14461889 52 8285904754165706492 14528608 73 17275102846805881567 15142383 8 16877935023680824340 15183329 4 17346883334312978137 15348495 7 16443634592013897025 15788980 27 18408886260651934946 15799311 1 13984672420757742761 17844677 252 18261681487851629998 17857418 61 10303813176887291133 1813 80 8935004793144507258 18222031 100 11600007660890719402 19377110 9 12901554571687354166 200 152 11743840266194244207 20281389 69 18408319982552604845 20511986 3 17917415536946744038 21033648 29 18341608269508751472 21150785 3 12607403325920981872 21623969 137 13045943503724947976 22061861 79 16272212985153677717 23198884 109 17132115732802917109 23522609 53 9870627719016002163 23559900 14 17060053774361071402 239999 70 10665227043184697816 268830 7 17968087689911370476 2767999 5 18342454833686160713 2838139 119 18271520914878242409 29717793 49 15267069133639224972 300161 21 18272931656783826270 312425 54 13912604931785499293 34797466 226 16199872881109923193 351380 3 8718827578956308809 4325135 7 10591756597779033162 465052 167 11241965971739966784 5104073 3 17531523312595405296 5283173 99 17489588927028626033 542803 24 18334012804492542831 57724786 102 17749397021917561388 59682541 52 17131832010941184733 59755656 215 18271812268110916302 59755656 520 18113900464154556587 633830 44 18187645846958267526 7495541 125 8574711287105545662 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 465.21 17.04 1.89 1.41 12.94 0.36 -0.2 7 0.4 0.76 0.15 -0.27 0.03 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 971.468 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 266.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 40 15 33 42 45 24 47 18 46 57 55 28 38 39 41 16 56 35 22 9 58 51 43 6 50 17 21 29 53 48 32 10 52 27 54 5 37 49 30 44 36 25 23 31 34 13 26 19 14 11 20 8 12 3 7 1 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 15 1 1.33 18 0.69 19 0.3 2 -0.57 22 0.36 23 0.36 24 0.11 3 -0.65 4 -0.65 40 0.37 41 0.37 5 -0.73 6 -0.73 7 -0.85 8 0.3 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 19 20 21 22 23 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings 24 0 0 0 0 0 0 0 1 3