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8 11 19 1 1 5 4 13 9 32 2 1 6 7 12 9 33 2 1 7 6 15 10 21 2 1 8 4 20 14 34 2 1 10 1 16 7 18 2 1 16 2 10 17 45 1 1 20 8 25 24 52 2 1 23 3 22 18 58 2 1 27 26 28 29 67 1 1 25 20 63 26 66 27 2 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 69 70 71 72 73 74 75 76 77 4.3554 3.9617 8.0171 -0.6986 0.0768 2.2539 3.7357 -2.1156 1.5436 4.4328 -0.0821 1.409 -0.822 -2.2537 4.5238 3.69 2.1975 5.9346 -0.6769 -3.2656 3.7323 6.0145 6.673 -3.0789 -4.5814 -5.5781 -6.8919 -8.092 -7.0051 -7.9778 -9.4322 0.0573 2.3153 -2.1182 -0.1885 -0.5572 1.4797 1.8179 -0.6613 -0.6484 -2.8173 -2.7736 4.4153 4.1071 4.0215 1.6535 6.0997 6.4035 0.3393 -1.2351 -1.1143 -3.3017 4.7019 2.9892 3.5026 6.1667 6.523 6.712 4.8019 -2.7366 -4.0292 -2.3967 -4.7096 3.5091 8.4264 -5.4519 -6.8815 -8.1145 -7.8413 -6.0996 -7.1522 -8.8516 -7.9097 -7.0967 -9.4414 -10.2605 -9.6402 -0.9013 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0.8024 -0.3788 -0.957 1.4324 -2.0271 0.2953 -1.3436 1.4082 -1.3994 0.8882 0.6728 -0.7462 -0.7114 0.7824 -0.7936 1.3633 -0.1569 0.0971 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009B5A0D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 97.7511 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.062 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187642548866366232 10050765 1 18120652427721372081 10299344 5 17703790323748991559 10411042 1 17980200786936928046 11135926 11 18260258647867439119 11578080 2 16771806995560445083 11719270 70 18342173350299337639 11724838 91 18333448768091802182 11963148 33 18410004460079113555 12107698 1 15646770093771109396 12166972 35 17530967995041903845 12236239 1 17632580426614939016 12516196 113 18412545410048874721 12838862 33 18338499907192766504 13533116 47 17060341777619746966 13811026 1 18412546487689968527 13835254 42 17703234996840951144 14118638 360 16916795041444785955 14170010 4 18334296478962078965 14251764 18 18410856564214533201 14251764 46 18410855468718102904 15183329 4 18342741810737406873 15439362 3 17981882262027388336 15510794 2 18260831519295300819 15840311 113 17968099759729997108 15849732 13 18333731334338158151 16087824 20 18409728423369100669 18335252 98 18342461461005561515 18608769 82 18410853304650749731 19841028 212 17822003164820608434 20157964 124 18342177752017979542 21267235 1 18412829058141731062 21792934 111 18339911641315177352 22149856 69 18200889396084983947 23559900 14 18340761666877635240 255183 451 17700988652258191534 3004659 81 18260550013425305920 335352 9 18409167739939456852 34797466 226 17775290464637471140 350125 39 18409727361947539665 3545911 37 18411699894218005600 3633792 109 18271811185710254465 4073 2 18114186376016905851 4093350 32 17632861893344814503 4325135 7 18413670214606947701 4340502 62 18409729573338570206 4625314 4 18412826893182996783 5104073 3 18263650575717061601 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 620.36 23.16 2.2 1.02 34.31 0.13 -0.29 -1.21 1.26 -0.3 -0.09 -0.87 0.11 0.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1296.404 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 349.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 9 4 13 2 10 8 14 7 12 11 5 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.68 10 0.28 16 0.42 17 -0.29 2 -0.68 20 0.14 23 0.28 25 -0.29 26 -0.29 27 0.14 3 -0.68 46 0.15 5 0.14 59 0.4 6 0.14 63 0.15 64 0.4 65 0.4 66 0.15 9 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 3 donor 3 28 30 31 hydrophobe 5 4 5 8 13 14 rings 6 4 5 6 9 11 12 rings 6 6 7 9 10 16 17 rings 6 7 10 15 18 22 23 rings 31 10 10 0 1 1 0 0 1 1