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1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 14 11 43 2 1 10 1 9 12 44 1 1 13 6 24 23 49 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 78 79 80 81 -0.8903 -4.103 -2.7468 5.694 7.7837 -1.9546 2.6827 -2.1764 0.3844 0.4468 -0.5197 1.2569 -2.3222 1.7827 -2.6429 -2.9687 -2.8138 -1.0247 -3.3184 -2.4043 -2.4905 -2.0069 -2.8559 -3.347 3.1229 3.4469 -2.0092 -4.6714 -2.3325 -3.056 -1.541 4.3934 -5.2096 -1.8672 -4.4039 -1.4779 4.3512 5.6126 5.5412 6.8035 6.7344 7.1175 -0.0184 0.8616 -0.2364 -0.3432 0.9866 0.9784 -1.4334 1.7068 2.4029 2.2962 -0.5102 -0.5636 -3.9077 -2.2745 -4.3222 -2.9867 -3.5178 2.3826 3.2404 3.3135 4.5161 3.135 -2.4445 -2.5321 -0.9408 -5.3191 -2.632 -2.4448 -1.2329 -6.2583 -1.8096 -4.8234 -1.119 -3.0822 3.4184 5.6418 7.7455 7.5485 7.2964 1.3087 1.1021 5.0244 -1.4639 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-3.9641 1.752 2.9155 2.7571 1.4698 1.1722 -3.762 -3.5702 -3.455 1.2002 2.054 4.0229 -2.7214 3.172 1.1898 4.5759 -1.1681 -0.8615 -0.5249 2.8625 1.8861 -2.581 -1.7335 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967CFB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 131.2642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.219 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18265059020449183734 10305334 12 17416984862647631803 10928967 22 18261104206231087850 11387372 6 18059029302031586858 12082328 90 17095529462109247130 12156800 1 16375265666672519825 12608794 3 18340499923397127669 12633046 712 17916584396361145128 12655364 131 14835852708045576348 13135754 10 17603872169893791161 1361 87 18202285763384439854 13690498 29 18113905965996833676 14114206 34 16154526788118196253 14856354 85 17095528361584847489 14950920 106 17915461807794427034 15274700 34 17130436894433202607 15361156 5 18270103730368585100 15392192 29 17774738480785134638 15444296 8 17313683615246346939 21857420 4 10193186364320314599 22907989 373 13769025291534249027 3383291 50 18334562543580197519 484985 159 17418084442767914311 5080951 261 17605808418692094428 508706 21 18337938074347879214 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 820.05 14.1 5.52 3.73 35.44 3.81 -0.43 3.91 -3.75 -5.52 3.19 -4.79 -1.95 2.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1791.566 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 446.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 68 49 63 52 36 53 17 2 31 24 37 51 29 30 50 66 35 38 56 14 22 10 41 70 13 65 47 33 62 5 27 67 4 42 23 45 25 15 19 9 55 3 21 44 26 12 58 71 60 18 61 28 46 43 48 8 57 32 54 7 39 40 20 69 64 59 34 6 11 16 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 50 1 -0.56 10 0.28 11 0.3 12 0.27 13 0.3 15 -0.24 16 0.71 17 -0.05 18 0.42 19 0.05 2 -0.57 21 -0.14 22 -0.15 23 0.28 25 0.41 26 0.27 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 -0.15 41 0.08 42 0.56 5 -0.36 6 -0.66 68 0.15 69 0.15 7 -0.81 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.4 77 0.15 78 0.15 79 0.15 8 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 cation 5 4 5 39 41 42 rings 5 8 15 17 20 22 rings 6 19 21 28 30 33 35 rings 6 20 22 29 31 34 36 rings 6 32 37 38 39 40 41 rings 42 3 3 0 0 0 0 0 1 1