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-2.3474 3.1114 -1.7043 0.413 1.1151 -1.493 -0.9867 -0.104 0.2109 0.0787 0.6073 -0.9966 -0.0481 -0.572 1.1555 -1.8374 1.5881 0.2487 -0.0482 -1.674 -1.0436 1.899 1.2345 -0.6275 -2.2531 -1.7299 0.0433 -1.4123 0.7703 -0.6854 0.4059 -0.5489 1.5404 0.2035 0.688 1.5166 -0.4156 2.1948 1.5032 2.0114 0.7639 1.5794 -2.4808 -2.4931 2.0968 -0.2648 0.8102 1.4779 -3.1125 -2.2336 -2.261 0.6669 1.6293 -1.0227 2.4569 1.3613 1.6809 1.3635 0.7786 -0.321 2.0711 -1.4518 3.2347 1.9877 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009D36BC00000057 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 160.4259 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.91 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18343590617161759115 10165383 225 17894634760421666150 10190108 129 18114183012361148108 10816530 90 17346872364576478721 11135609 127 16845282899917463840 11135926 11 17894903040716044111 11456790 92 18114451298231907824 11607047 141 18127702525663688695 11621639 336 18129385895351704176 1200032 147 18272655644852925295 12047536 79 18044653101999561525 13540713 4 16662313002445948351 14040222 383 18041848449142009483 14068700 675 9583527520352545958 14118638 360 18187926119813633773 14251757 52 18060421305057966985 15183329 4 17846218835497720601 15198563 99 12606864556681332914 15392192 104 17241345654528417035 15439362 3 17981319307557433976 1577012 14 18272929406938407791 15840311 113 18272656744317002668 16994733 274 17846210129018769880 19315958 150 17531256024560486675 20105231 36 14634862025770508056 20505436 4 18341324552617998383 21033648 29 18042963362738487760 21781051 124 16588033398766866850 22149856 69 17096379341452562437 22956985 138 16373233790823043210 23576562 1 12750937979709042697 24893992 56 18335984263527808089 249057 3 17632578288169917548 3178227 256 17458349658162500076 3633792 109 16773809086634592446 3918712 181 17774447063002020889 4093350 32 18341336599874474423 4340502 62 17967816054415051899 5385378 56 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35 101 117 16 104 139 43 73 106 18 102 66 5 112 7 44 27 64 28 2 9 23 69 45 3 8 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 52 1 -0.18 10 0.35 11 -0.14 12 0.57 13 0.12 14 -0.14 16 0.44 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 0.18 21 -0.14 22 0.18 23 -0.15 24 0.12 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.08 32 0.54 33 0.28 34 0.09 35 0.28 36 -0.15 37 0.16 38 -0.15 39 0.16 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 6 -0.57 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.48 8 -0.55 9 -0.62 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 7 10 11 12 13 rings 6 11 13 17 18 22 23 rings 6 14 19 20 24 25 26 rings 6 21 27 28 29 30 31 rings 6 9 34 36 37 38 39 rings 39 1 0 1 0 0 0 0 1 2