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-1.5814 -1.8609 1.7754 0.7254 0.5091 2.164 0.7468 -0.7262 -1.9637 -0.5425 -0.5523 0.8605 -2.5194 -2.8274 -2.4865 -0.3524 -1.8324 0.7627 -0.7737 1.4106 1.7104 -2.8981 -2.6441 -2.67 -0.4088 0.9046 2.4386 -0.8109 -1.1496 0.1153 1.7333 -2.1695 2.9565 4.5045 4.1732 -1.5308 -0.4655 -1.1965 -0.5866 -1.4443 1.3985 -1.0398 -0.3633 0.9173 -0.5893 -0.8133 0.6274 0.954 0.1762 0.4867 2.1064 1.9414 -1.889 -0.9226 0.9384 -2.0793 1.6425 0.3825 -0.9264 0.6715 1.2312 0.0905 1.2735 -0.9122 0.2619 0.8163 -0.5383 -0.619 -0.663 -1.2596 0.6754 1.9866 0.8573 2.2212 3.0426 1.9755 2.8081 -2.7468 -1.902 0.0625 0.9172 1.8419 -3.0237 -2.217 2.0211 2.4998 -1.9279 -0.6906 -0.0818 0.6034 1.6563 0.9632 2.0891 0.4952 -2.0486 2.3288 -1.7351 0.072 1.4805 -0.7812 0.0515 -1.4494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A1969A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 127.9907 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.059 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 13685997771898570922 10369192 42 17536881340538766708 11405975 8 18409164441573326651 11475781 23 13829863348863388945 11578080 2 17897178020826480244 12107698 1 18411416176994527749 12166972 35 17775283859399529344 12236239 1 17846776312581547499 12403259 415 17530960298017059341 12616971 3 18202563999216895007 12741549 16 17560227018028501914 13224815 77 16008745814873971219 13540713 4 17970642993947938410 13583140 156 18055077828538456897 13590594 115 18340771434013444600 13631057 29 11098726037775035361 13782708 43 18114753723468575971 14118638 360 18198058290718507951 14739800 52 16772376534484471528 14856354 85 18187372012886775135 15021287 119 18273500052365441048 15064981 113 17489305227507289245 15131766 46 17983016953737254977 15183329 4 18409729517419657671 15685185 35 11460155301441060470 15788980 27 17489870444728188235 1601671 61 18113898226022667810 17349148 13 17060347339654759234 17844677 252 18408603673447538741 1813 80 18130511843124665182 20832881 197 18261109634916301178 21033648 144 18114731737767487429 21033648 29 17385726936707160305 22122407 14 18338808819154339865 22182313 1 17459451390583663404 22393880 68 18186801421637934058 23402539 116 15051727560778081931 23522609 53 17024334949321176605 23559900 14 17603589659919028918 23569914 2 17762288787591678529 23569943 247 17983295928737459714 249057 3 18343581819855771319 2838139 119 18341326696682177397 3411729 13 18263360455884183216 350125 39 16805327656612163927 4093350 32 18272933834669829480 4325135 7 10807926059603372595 5081480 168 18260831492771227348 5104073 3 17895188952414486593 5265222 85 17096389326983110542 57724786 102 18335702792419465692 6086070 43 18266721546469837829 6328613 192 17531258239661097220 633830 44 18337381733900401871 9658208 31 17386011710139399618 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 638.04 14.97 2.83 1.8 3.9 2.76 0.05 -0.05 2.15 -4.48 -0.46 0.72 -0.33 0.76 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1394.629 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 341.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.07.16 1 9 6 5 11 2 3 13 10 8 12 7 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.3 10 0.09 11 -0.05 13 0.14 14 0.38 19 0.28 2 -0.43 23 -0.14 27 0.28 28 -0.15 29 -0.07 3 -0.68 30 0.66 31 -0.14 32 0.06 33 0.71 35 0.1 4 -0.68 5 -0.23 6 -0.57 60 0.4 61 0.15 62 0.15 63 0.4 64 0.15 7 -0.57 8 -0.04 9 0.09 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 6 1 8 9 11 13 14 rings 6 10 12 15 18 19 21 rings 6 15 19 22 24 26 27 rings 6 5 23 28 29 31 33 rings 6 8 9 10 12 16 17 rings 33 10 9 1 0 0 0 0 1 1