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0.0759 0.8943 -0.8771 -0.4098 0.9311 0.071 1.2164 1.87 2.1972 1.9956 0.3864 -1.5091 -2.6499 -2.2263 -1.0733 -2.3677 2.3557 0.8005 -1.2387 -0.1149 -1.4528 1.8634 2.1935 0.1143 -2.446 -1.2659 -2.3529 -1.7133 -2.8782 2.1782 2.6429 1.3785 1.2815 0.7202 -0.8141 -0.8168 2.6348 2.3468 -0.0085 0.803 -0.8931 0.8661 1.9536 -0.3558 -1.461 0.109 -2.1014 0.4323 1.0095 1.9433 0.3762 2.8612 -1.0249 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001D0FA00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 161.0122 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.187 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10906281 52 17459208350958177786 12107183 9 17829602864389129050 12166972 35 16660364800710754108 12236239 1 18407761430308058579 12422481 6 17676484999754183013 12616971 3 18186239536841137527 12633257 1 17530963558060741504 13224815 77 17603587434651384702 13583140 156 17346309406106923127 13690498 29 17845650499449848615 13782708 43 17631733888667120447 14068700 675 17913755375135145439 14341114 328 18407761430160456540 14840074 17 17167867469132755575 14849402 71 18188491389060347140 14856354 85 18412826923749097055 15131766 46 15360268236425478887 15183329 4 18113337513572724980 15788980 27 18411983567759269666 15840311 113 18118411640489183553 17349148 13 16877941650488249350 17980427 23 18187089464062128677 18393751 57 16187740011654816041 19377110 9 18186516601118407611 20511986 3 18260256448263479921 21033648 144 17168426089917339902 21033648 29 18129362887659168456 23522609 53 17823160989256382692 23559900 14 18059024864818570374 23569914 2 17341486918122901129 23569943 247 16734092449774186658 24771293 8 18188488090709814060 32027 91 17629777677272230382 34797466 226 17917160484334343613 350125 39 18113058220808815356 3504750 166 18337377284193477214 3633792 109 17822278077909651311 3680242 22 17458347420584765256 392239 28 18186796963678015360 4073 2 17895485820664866034 5104073 3 17894352211065010352 513202 73 15937243396376497556 6086070 43 18411692214326402565 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 690.94 15.5 2.72 1.78 4.55 0.67 -0.07 4.13 3.6 -2.88 -0.09 1.15 -0.22 -1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1469.381 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 12 -0.28 15 0.14 16 0.14 19 0.06 2 -0.68 22 0.28 23 -0.29 24 0.28 3 -0.68 30 0.28 33 0.66 4 -0.65 5 -0.57 55 0.15 77 0.4 78 0.4 82 0.4 83 0.5 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 33 anion 6 15 19 27 28 29 32 rings 6 6 7 8 10 11 13 rings 6 6 7 9 12 16 23 rings 6 8 10 14 17 22 24 rings 6 9 12 15 18 19 21 rings 35 12 12 0 0 0 0 0 1 1