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41 1 1 22 1 24 3 42 2 1 23 2 7 21 43 3 1 24 8 22 26 44 1 1 26 9 27 24 47 2 1 27 10 28 26 48 2 1 28 3 27 34 49 1 1 29 4 30 6 50 2 1 30 11 29 31 51 1 1 31 12 32 30 52 2 1 32 13 33 31 53 2 1 33 6 32 35 54 1 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 1.7742 -0.338 2.5476 -1.4913 3.4702 -3.8158 1.0558 1.3579 3.0848 4.5616 -1.4889 -3.9643 -5.3147 2.5184 -6.2002 2.1644 1.6066 1.2797 0.0788 2.4095 1.9076 1.7466 0.6717 2.2797 -1.1269 2.4244 3.2073 2.5789 -2.6176 -2.6312 -3.8979 -5.1468 -4.9965 3.3628 -6.1763 1.7631 1.355 0.976 0.3384 2.832 2.7118 0.7065 0.2386 3.2355 -0.8867 -1.9671 1.4301 3.2279 1.5455 -2.5126 -2.5362 -3.8474 -6.0387 -4.8957 1.2024 4.1594 4.2386 3.6765 0.4056 -6.0939 -7.124 0.4985 3.172 5.0744 -1.543 -4.7819 -4.6131 3.0372 0.2651 1.7054 1.7947 -6.9612 0.2677 -2.718 1.153 -0.3374 -1.4594 -0.192 -4.1034 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2.5534 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FEC8100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 99.5445 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 152.481 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18191038982385309481 11578080 2 17904773524598549616 12160290 23 17618484919554290987 14705955 166 10961703863592547310 15210252 30 17391076937128745940 15775530 1 17826268213337683107 15815584 197 17975111181032493930 20600515 1 17542210277501137628 21304303 282 17546413015001784698 21857420 4 17759508976875954084 22121540 332 17977964692895393939 22149856 69 18113345224400330185 23559900 14 17822562795207050253 26353 1 17764876792584818182 27425 322 17985267628100482757 3388396 114 17765473905473224934 44802255 64 17102606082032734132 46194498 28 18261965054730939919 6287921 2 18259983769321613367 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 662.55 9.9 6.87 3.01 20.2 4.52 -1.42 -5.79 -1.53 -10.91 -0.93 -0.48 0.83 2.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1365.239 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 370.3 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 26 18 22 16 4 39 38 15 21 55 46 25 10 45 54 50 29 6 59 8 52 40 34 30 53 42 31 33 28 32 2 36 51 35 58 49 47 24 23 7 44 9 13 43 57 37 20 56 48 12 27 11 14 17 5 41 19 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.57 17 -0.73 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.3 22 0.56 23 0.56 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.28 34 0.28 35 0.28 36 0.57 37 0.06 4 -0.56 5 -0.68 55 0.37 56 0.4 59 0.4 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 7 -0.68 72 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 17 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 2 18 19 20 21 23 rings 6 3 22 24 26 27 28 rings 6 6 29 30 31 32 33 rings 37 15 14 1 0 0 0 0 1 2