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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 2.1882 4.5233 2.5418 6.1404 -0.048 -2.3927 0.7211 -2.3128 -4.5997 3.903 1.6475 1.7548 2.4337 0.3463 0.1621 -0.4489 3.2687 3.7715 3.3106 5.094 4.9473 -0.6402 1.7598 -1.8353 -2.0225 -2.6193 6.2569 3.0977 -2.8369 -4.0757 -4.2934 -4.8911 -5.0769 -6.2725 -6.4531 -7.0497 1.737 3.467 2.5437 0.4243 -0.1989 3.1182 3.0123 2.3245 4.0109 5.384 4.2003 2.0442 6.0991 7.0145 6.6525 3.0061 4.549 3.4263 3.8444 3.0022 6.2872 0.7668 -3.2883 -4.6358 -6.7615 -7.0605 -8.1214 0.6054 0.4846 -4.088 2.8472 1.5131 -2.9941 -3.9005 2.584 -1.7865 4.5908 -0.6442 -3.1168 -1.7606 -3.0861 -0.6918 -1.8524 1.0127 3.1398 2.5399 2.4978 0.9691 0.4192 -3.5879 -1.8632 0.3956 -0.7442 0.265 -3.6561 1.5823 -0.7845 1.5438 0.4016 2.6617 0.3771 2.633 1.4931 -0.7692 -1.7923 -1.5264 -3.1261 -3.9928 0.6605 2.9339 2.9378 2.832 2.8551 0.6787 -4.9237 -0.8181 0.4303 0.6028 4.9919 4.822 -2.6538 -4.1332 -4.2593 3.8047 1.2498 -2.8201 3.5625 -0.4995 3.5006 1.4735 0.0671 -0.3327 0.8723 0.0215 -0.9634 1.1899 -1.8197 -0.9773 1.0752 0.3694 -0.3599 0.1875 0.3306 0.7848 -0.0778 0.4303 -0.7675 0.4871 -0.8463 0.9291 0.9484 -0.3942 -1.2397 0.6599 -0.1722 0.3593 1.287 -1.9251 -0.5063 0.6044 -0.2631 0.2734 -0.5736 0.4995 -0.3466 0.1887 -1.4481 -0.0324 1.4002 1.8804 0.4917 -1.795 1.2519 -1.1114 -1.6398 1.9246 1.6978 0.8903 1.3373 0.5134 2.2495 0.0964 -0.3843 -2.2091 -1.2867 -2.8332 0.1015 -1.4179 1.5148 -0.9919 0.9158 -0.5877 0.3642 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000A78A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 106.5714 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 91.456 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18113341929406293273 10050765 1 18409448068856764355 10190206 1 18055618758078696158 10411042 1 17689714160810392994 10835480 77 18263637373943024893 1100329 8 17474671646226274888 11513181 2 18342177748424944895 12107183 9 18261097579280744296 12422481 6 18113898286093914728 12741549 16 17340390546426986890 12925494 130 18408598167447600353 131258 43 17342110208730889390 13140716 1 18335698403447860916 13540713 4 18336565853666486243 13692114 37 18410851105316719111 13757389 114 17689732169464944364 14068700 686 18267029538743867475 14294032 229 18128252483483275622 14790565 3 18193557989457442800 15064986 96 18270953545904997682 15320467 1 18408884018764448325 15840311 113 18195819462624792137 16112460 7 18123481471129766361 17913733 40 18343587347520743211 17980427 23 17822572840518072486 20554085 129 17917134070855101506 20715895 44 18411417319513720976 21033648 29 18128241471772795760 21133410 32 16524476068546340410 21859007 373 17024856062552315429 22149856 69 18118429301658293665 22182313 1 17677327200424032061 23559900 14 18267305335425321871 244849 19 17823723913492449107 3298306 158 18412831304378121518 3411729 13 18408884001420055171 350125 39 18334012804962112648 376196 1 18410855507658223658 38695281 34 18272650164432405742 4093350 32 17703512069623154847 4340502 62 18408885109658806397 5104073 3 18188497853011800481 5109719 28 18410302423270613601 5219985 13 18267867362145462404 5265222 85 18121229924803384996 59755656 215 18335143042543013052 6036956 94 17613717441658561981 9896288 288 17899979627994110122 9981440 41 18262240035685392619 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 683.06 14.84 5.52 1.19 10.49 1.74 -0.24 -14.26 2.67 -6.32 -0.78 -0.79 0.79 2.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1518.045 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 357.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 15 9 17 5 16 6 8 20 1 4 11 14 10 18 19 13 12 3 7 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 43 1 -0.56 10 -0.99 11 0.42 12 0.34 14 0.14 15 -0.14 16 -0.14 17 0.56 18 0.27 2 -0.56 20 0.28 21 0.28 22 0.08 23 0.45 24 0.08 25 0.09 26 0.09 28 0.06 29 0.4 3 -0.68 30 0.4 31 0.09 32 0.09 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.68 48 0.4 5 -0.53 52 0.36 53 0.36 57 0.4 58 0.45 59 0.45 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 -0.57 9 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 11 12 13 14 15 16 rings 6 15 16 22 24 25 26 rings 6 2 17 18 19 20 21 rings 6 25 26 29 30 31 32 rings 6 31 32 33 34 35 36 rings 36 6 6 0 0 0 0 0 1 54