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1 1 1 1 1 1 19 1 21 20 41 2 1 20 6 23 19 42 2 1 21 7 24 19 43 2 1 22 2 28 27 44 2 1 23 2 20 3 45 2 1 24 3 21 34 46 1 1 25 1 4 26 47 1 1 26 17 25 29 48 1 1 27 18 33 22 49 2 1 28 8 31 22 50 2 1 29 9 30 26 51 2 1 30 10 32 29 52 2 1 31 5 28 35 53 1 1 32 4 30 36 54 1 1 33 5 11 27 55 3 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 2.4803 -2.2719 -1.3532 3.7614 -6.4176 0.2356 1.1083 -4.3304 6.5657 6.4778 -5.8003 -1.6875 -7.7426 2.819 5.3379 -2.2559 4.6999 -3.6616 1.2653 0.107 1.0432 -3.5611 -1.2351 -0.3369 3.5872 4.8693 -4.3291 -4.3285 5.2995 5.3933 -5.7694 4.0827 -5.7745 -0.6538 -6.6213 4.1425 4.9505 -2.6793 4.718 -2.1345 1.3144 0.142 1.8321 -3.4831 -1.3409 -0.3927 3.418 5.6701 -4.3484 -3.8131 4.5802 5.6309 -5.7586 3.2655 -6.3361 -0.9942 0.2168 4.3283 -3.8841 -6.9833 -6.061 4.6512 4.6449 0.2133 0.3221 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1.1166 2.1851 1.4085 0.5928 -0.9324 -1.2068 -2.1634 -1.7765 0.3519 -0.9794 0.4757 0.5359 1.8511 -1.4853 1.9594 -2.4255 -1.9554 1.2638 -0.4112 0.3818 -1.1605 -2.439 -2.5649 0.8708 2.163 2.55 -1.4942 0.8091 -0.8167 0.3392 -1.1846 2.3701 1.4575 2.4461 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FEC2A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 104.6184 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 152.467 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18115305567590851525 10675989 125 18336259033760155595 10835480 77 18409161138585642717 10864689 126 18409737270553383182 10906281 52 18059307517117420977 11007060 377 18334575793881560883 11135609 187 18261399992038678964 117089 54 17770516235581103134 12128747 34 18263925608754894143 12788726 201 18129945559495978507 13636023 20 18128812139428877018 13811026 1 18411975862688011625 15082195 135 18115323284056706028 15183329 4 18336826390661109365 15351339 4 18263354799148257603 16067689 134 17693387637669450105 16628084 112 18049440349308416015 19319366 153 18270110336059551046 19958102 18 18261669281876504085 21033648 29 18187356645625138917 21279426 13 18410571778065775285 21703447 108 18272644633189930848 23522609 53 17631195115359012553 23559900 14 18409444804517335480 3004659 81 18260828177087992698 4073 2 18262800808021491120 4144715 1 18187372077400604441 4874694 18 18337377344317692428 5265222 85 18041572437036501935 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 719.31 17.77 5.21 1.54 6.69 0.74 0.12 -2.82 -5.85 -3.85 2.11 1.06 -0.59 1.97 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1479.762 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 402.6 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 1 24 15 18 11 21 16 22 25 12 9 14 17 20 13 7 19 8 10 4 6 3 23 5 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 51 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.56 26 0.3 27 0.3 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.28 32 0.28 33 0.56 34 0.28 35 0.28 36 0.28 37 0.57 38 0.57 39 0.06 4 -0.56 40 0.06 5 -0.56 58 0.37 59 0.37 6 -0.68 64 0.4 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 8 -0.68 9 -0.68 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 14.6 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 16 acceptor 1 17 donor 1 18 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 3 19 20 21 23 24 rings 6 4 25 26 29 30 32 rings 6 5 22 27 28 31 33 rings 40 15 14 1 0 0 0 0 1 4