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-4.9374 4.0597 6.0855 -0.2074 -2.9784 0.5336 2.8819 -1.0787 -0.8123 -2.3668 -2.0915 0.8483 -4.3453 2.1475 -5.3253 -4.8029 3.1614 2.4515 1.5836 -6.6838 4.4746 -6.1615 3.7725 4.785 -7.1018 1.2919 2.2275 0.0705 -4.8401 1.945 -0.212 4.0719 0.7253 6.8278 -1.3179 -0.5798 -0.1194 -1.0492 -2.1469 -3.0323 -2.5845 -1.838 -4.1006 1.6767 -7.4222 5.2805 -6.4872 -8.1596 3.1835 -0.6778 -4.109 -4.506 -5.8166 2.6736 -1.161 4.8278 4.3221 3.0852 0.5052 6.3729 7.8413 6.8863 1.8078 3.8164 1.9263 1.1064 0.8774 -1.1003 -1.5868 1.0999 1.7595 0.3413 1.0189 0.2087 0.6484 0.6942 1.1143 -0.0658 -0.2715 2.0667 -1.9297 0.8793 0.176 -0.3008 2.4858 1.5391 0.1716 -3.3394 -4.2498 -3.8095 3.2249 -5.6157 -5.1754 4.4651 -6.0784 2.0951 2.1344 0.6437 1.7894 2.7996 -0.7224 0.3955 1.587 0.0257 -0.4623 2.8237 1.2435 -0.5511 -0.8545 -0.0122 -3.921 -3.1326 3.4972 3.6305 3.6562 -6.319 -5.5364 4.0184 5.518 4.405 -7.142 2.8678 2.4102 1.1503 1.7012 -0.1093 -0.3291 0.2736 -0.1162 0.1742 -0.0606 1.4518 -0.8877 1.1133 -1.2821 0.1599 -0.3159 0.0397 0.5937 -1.4488 -0.0712 0.0273 0.0618 0.3818 -0.1933 -1.6604 -0.0959 -0.2064 -0.7451 0.0699 0.5718 -0.4234 1.5765 0.58 -0.4151 -1.3798 0.0866 0.8769 1.7277 2.3151 -1.7368 -0.6308 0.9564 1.9797 -2.0803 -1.6735 -2.1784 0.1199 1.0911 -0.282 -2.5361 -0.9095 0.9727 -0.8296 0.8087 2.5353 1.3351 0.9725 -0.8009 -2.0333 -1.2243 -1.85 0.0931 1.5047 0.6141 1.4266 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047683300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 167.6318 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.005 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 18268718208199453589 102385 1 17904197027727251404 10411042 1 17689154509165118658 10595046 47 18342737382789966681 10622 236 17913746372883881223 11135609 187 18410567380225271793 11135926 11 18409441493208489199 11136131 41 18261945289144537170 11181472 205 18267018363993577813 11227688 84 17691135833524062950 11488393 25 18117265961292364403 11719270 70 18409719652058997106 11763715 3 17402352373111672854 11991303 11 18043255841278921006 12107183 9 17550675409719889361 12236239 1 17847063272237075145 12597179 24 18187367648756676595 12788726 201 17346605119564852265 13540713 4 17697606842596864848 13540713 5 17682673275615670316 1361 2 18410011035203311081 13692114 37 18128240393424455822 13785724 45 17406844981753922855 138480 1 17905889180464617590 13911987 19 18335712688171770028 13968360 50 18408595963812547710 14190465 44 17982439697289825944 14790565 3 18338519745493537581 15250474 111 18200582598192566375 15274700 147 15659740259551454141 15400415 2 18410291458462219221 15705408 1 18122919633250615206 15927050 60 18341611546474859566 16993438 75 18045784748119901179 17138139 8 17701516619312349767 18365409 1 18123752216993140343 19315958 150 18335991892328651169 19319366 153 18342730832194460303 19427546 62 18337111275683591004 20028762 73 18272365326860559158 21133410 221 13489921935841489071 21133410 52 18124572233556557182 21772528 278 18340208612676096295 21792961 116 11959746966784672280 21796203 349 17691718613151599155 23569914 152 16892260333626217679 23576562 1 17899709135481020460 3103668 31 17904766926727027407 335352 9 18410578414534637588 38695281 34 18410013260191724834 4058900 60 18411146847905222389 4073 2 18409736153898250947 4403749 210 18191584365943088904 5309563 4 17833551194014067106 563151 97 18413113835780111161 5758199 1 18342175591802637904 6058803 2 17986115111226398457 6669772 16 18413108356013680598 9658208 31 18127124406397026096 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 14.98 7.39 1.23 15.15 13.96 0.04 -15.56 -0.73 -9.7 0.16 1.57 -0.74 -2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1451.789 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 356.4 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 21 17 19 13 10 14 3 26 15 12 11 9 24 7 25 8 6 20 22 5 23 16 18 2 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 43 1 -0.36 10 0.37 11 0.37 12 0.41 13 0.1 15 0.08 16 -0.15 17 0.31 18 -0.15 19 0.62 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 -0.15 34 0.28 4 -0.84 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 54 0.15 55 0.15 59 0.15 6 -0.62 7 -0.62 8 0.37 9 0.37 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 4 6 12 cation 3 6 7 19 cation 6 13 15 16 20 22 25 rings 6 14 17 18 21 23 24 rings 6 26 27 28 30 31 33 rings 6 4 5 8 9 10 11 rings 6 6 7 12 14 17 19 rings 34 0 0 0 0 0 0 0 1 1