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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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 -2.5957 7.7214 -3.8 -0.2848 0.5534 1.7506 2.6771 -1.4519 0.6188 -0.4871 1.8921 3.8811 -1.7534 2.53 -0.8617 3.7803 4.6105 4.8472 -1.09 5.8023 5.8503 6.5652 -3.7157 -0.7963 -4.8255 -5.2692 -5.8034 -6.2654 -6.8251 -7.2551 0.9699 1.3959 3.0635 0.9412 0.0694 -0.1593 -0.69 1.6396 2.5259 3.4796 -1.9947 -2.6006 1.8885 2.8213 -1.5433 -1.427 -0.0877 4.3413 3.4949 4.3155 5.4431 6.5205 5.2723 6.3369 -0.5355 -5.6741 -4.4824 -6.0492 -4.4298 -5.0266 -6.6411 -7.034 -5.4217 -7.6843 -6.0669 -8.0358 -7.653 -6.4094 -1.2681 -0.329 -2.1933 -0.4187 0.0218 0.8948 0.0827 -1.1663 -1.2518 0.5884 -0.4868 0.9722 -0.2564 1.386 0.7715 2.1799 1.3652 0.3729 -2.5229 -0.6373 0.9608 -0.0062 -1.8049 -3.6263 -1.8739 -0.4993 0.3894 1.7462 2.6238 3.9855 -0.8738 1.7918 -0.7839 -2.1753 -1.5584 0.5121 1.6456 0.3209 -1.1858 1.8871 -0.8276 0.4147 2.0213 0.5268 1.3956 0.403 1.4354 2.4394 3.1244 -0.0701 1.1939 -0.9625 -1.519 1.2551 -4.6049 -2.397 -2.4956 -0.6373 0.0055 0.5486 -0.115 1.5978 2.256 2.1286 2.7621 3.8852 4.596 4.5207 0.46 -0.1039 -1.2762 0.3357 -0.8859 -0.501 0.4679 -0.3777 1.2638 -1.8482 1.6718 0.88 -1.5979 -1.7374 1.1584 -1.3476 -0.3926 1.9131 -0.8338 1.302 -0.7078 0.1609 -0.1191 -1.2045 0.9065 1.407 0.2795 0.8145 -0.3047 0.2172 -1.3738 0.0218 -0.0903 0.769 2.162 -2.8902 -1.643 2.3679 2.2293 1.3398 -2.5026 -1.4115 -2.3591 -2.3559 0.5718 2.0227 1.551 -2.2529 -0.869 2.7601 2.3375 2.0625 0.9272 -1.6308 -1.5333 0.4503 1.7412 2.1654 1.9005 -0.4771 -0.2172 1.5827 1.2957 -0.7719 -1.0842 0.978 -0.5994 0.6607 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00004CE800000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.3212 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.784 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10076449 9 14779553383207630552 10190108 129 16878230744605249640 10554248 39 15410900682334011128 10674148 151 18333454249287535248 11796584 16 17916593175928419118 12107183 9 18187365424132291909 12236239 1 18262804085155371498 12422481 6 18113900438215252695 12969540 114 16343712040733911197 1361 4 9367352530768237017 13631057 29 9943802279887005381 14674994 50 13479434780723382369 14790565 3 18337397153207644805 14856354 85 17313390071269577547 15142383 8 18202281390806934576 15183329 4 17968369130365020126 15238133 3 18342459270044694008 15840311 113 17968381259869804469 18335252 98 11963390734985463768 18608769 82 15792015649031543858 19302320 297 18187943767797888501 21267235 1 17458059392147051546 21796203 349 11459010619694095877 21859007 373 18341334379339206197 22122407 14 17968672608981941009 221357 26 17458615757878607140 2260408 40 15430601624252844291 23522609 53 17531831128269367700 23559900 14 17344936163660540678 23569914 2 17127848579183449345 2838139 119 18343016705924881737 350125 39 17748824120577590812 392239 28 16298383582941399697 4015057 19 14620513479814985651 46194498 28 13479126935301302958 5104073 3 17749943470348343704 6086070 43 16916773094373075379 7226269 152 17703515475294895859 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.78 18.07 3.12 1.71 4.18 0.24 0.05 12.58 -4.47 6.7 0.93 -0.75 -0.12 -1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1257.883 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 334.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 2 55 40 17 41 12 56 35 23 15 53 44 38 27 14 49 19 48 42 52 4 57 30 31 9 33 7 18 34 50 5 13 47 45 43 11 54 1 26 46 21 22 6 28 32 24 3 36 39 20 25 16 10 51 37 8 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.43 12 0.14 16 0.14 17 -0.28 19 -0.2 2 -0.57 20 0.06 21 -0.14 22 0.49 23 0.66 24 -0.18 25 0.06 3 -0.57 54 0.15 55 0.18 8 0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 30 hydrophobe 5 25 26 27 28 29 hydrophobe 5 4 5 8 10 13 rings 6 12 17 18 20 21 22 rings 6 4 5 6 7 9 11 rings 6 6 7 12 14 16 17 rings 30 6 5 1 0 0 0 0 1 8