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12 22 24 25 1 1 20 19 22 26 47 1 1 2 5 10 1 2 3 4 5 6 7 8 9 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 1.0379 -1.3138 2.8603 4.5292 -7.2087 5.073 9.9125 9.2681 -0.0544 -1.348 -2.6219 -2.7492 0.9898 -0.1638 -1.4424 -1.026 -4.0959 0.4677 -3.8567 -5.1699 0.2023 -5.2546 2.4024 -4.1851 -4.2205 -6.3377 -6.2433 3.2202 -5.205 -6.2925 5.3735 6.7275 7.705 9.0201 -1.46 -2.5611 -2.8177 -0.1685 0.712 -1.4874 -1.6402 -1.1888 0.9789 0.5726 -3.7688 -3.8831 -5.1547 1.0009 -0.6694 0.5164 -3.5765 -5.2152 -3.8803 -3.4585 1.5169 -1.7219 -6.2024 -7.2894 -6.4152 -7.0529 2.7369 3.2972 -5.2338 7.1371 6.5729 7.2853 7.8956 10.7664 1.2486 -1.3234 2.3963 0.4845 -2.6335 -1.3638 -2.2662 -0.3821 0.9465 1.6122 1.0986 -0.441 1.7293 -0.5638 -1.2045 3.1033 -1.0328 3.1841 1.8562 1.3046 1.1998 -0.1888 1.6109 -1.0075 -2.497 2.1684 -0.7253 0.4781 -3.0213 -2.166 -0.5014 -0.3505 -1.4559 -1.2965 1.3696 1.2908 -0.5508 -0.7432 -1.0813 -2.2267 3.6846 3.508 3.8316 3.6517 2.9168 1.8112 1.427 0.5477 1.0486 2.23 -1.7881 -1.1906 -0.0485 -3.1832 1.8978 -0.5571 3.2105 1.8256 2.1586 -0.1325 -0.4718 0.6056 -4.0789 0.6247 -0.3533 -2.434 -1.4324 -2.1462 1.9613 -1.9277 -0.6953 0.1872 1.5922 1.455 -0.0406 -1.1349 -0.2215 0.2977 -0.3909 -0.131 0.6211 0.0674 -0.5179 0.2394 -0.7078 0.6165 0.1285 -0.4425 -1.7331 -0.1385 0.1333 -2.2514 -0.3102 0.0541 0.5984 0.7163 0.4241 0.9241 0.6415 -0.0181 0.3626 -0.3596 1.3676 -1.4662 0.9652 1.1493 -0.3403 -0.1279 0.9347 -0.766 -0.1037 1.6024 -0.1389 1.226 -1.5327 -2.1048 -2.3665 -1.9331 -2.7209 -2.5856 -2.6803 -0.6737 2.5046 -2.3556 -0.2569 -0.3661 1.147 1.0079 0.4739 1.8004 0.6585 0.2703 -1.1038 0.1022 1.4413 -0.5082 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000421B00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.8104 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.208 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10299344 5 18260831471739151038 10319926 262 18340757217924337649 11103572 155 18191021205927030274 11524674 6 16271918312433355644 117089 54 18262804110894514627 11756154 67 18409168796897342756 12166972 35 17894914078422935325 12422481 6 17632573863999895581 12643181 29 18412542076631955125 12758862 56 18341323435968199696 13690498 29 18113611287852643221 13782708 43 17095791205072277035 13911987 19 12540687133463842217 14420673 8 18411698803201503323 14856354 85 17967532389653853879 15183329 4 18114172030298213218 15510800 12 18059586754679954094 16120349 21 18341617005561993041 16992752 21 18411709768896867764 17492 89 18122619724611690667 17686467 74 18412257351557680280 18608769 82 18341892974971255438 21267235 1 18409450305916845512 23522609 53 18043558094843939764 23559900 14 18270387408120601920 23569917 315 18128813239605858071 25269216 80 15574709227786278915 2838139 119 9150879582147946618 3004659 81 18333446543894919824 335352 9 18339917135296124261 3383291 50 18336260236573201114 3504750 166 17917422203116029999 4107672 100 18040710320956574133 444769 64 18060697290860849319 4461854 278 17917996105516047062 474113 269 18198611328732241319 5104073 3 18272087249181764033 54039377 194 18409453596104627542 5470011 282 18040718074548858526 57527293 21 17416120809927979405 6138700 20 18413105048223658678 636775 8 18411144619856757374 9896288 288 18058172721732110545 999808 66 18342737425227878086 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 652.75 23.52 3.34 1.32 58.22 0.46 -0.31 -20.18 1.18 -3.12 0.6 -0.68 -0.33 0.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1392.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 27 23 25 5 28 16 32 19 29 17 18 6 37 21 36 24 9 3 14 10 11 20 22 2 15 30 31 12 35 8 7 4 34 26 13 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.68 13 0.34 15 0.28 17 0.28 2 -0.68 20 0.14 22 -0.28 23 0.45 25 -0.29 27 -0.14 28 0.34 29 -0.14 3 -0.57 30 0.54 31 0.66 32 0.06 33 0.06 34 0.66 4 -0.43 5 -0.57 54 0.15 55 0.4 56 0.4 6 -0.57 60 0.15 63 0.15 68 0.5 7 -0.65 8 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 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 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 34 anion 5 9 10 13 16 18 rings 6 11 12 17 19 20 22 rings 6 17 22 25 27 29 30 rings 6 9 10 11 12 14 15 rings 34 8 8 0 0 0 0 0 1 6