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-0.4586 1.2694 -3.3448 -2.7856 -0.7767 0.7176 1.8077 0.1763 -0.3364 -4.3954 0.9597 0.3037 0.9621 2.3464 -1.7567 2.3487 -1.771 -0.7143 -1.1547 -1.7191 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039670B800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 91.2601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.674 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17474444181016536627 10319926 262 18340757239815678250 10675989 125 17691401910985190073 10928967 22 11891344136016834960 10937287 8 18265895753129136089 11135609 201 18272089345236593889 11582403 64 17126437781136360147 11763715 3 17684948181493317998 11796584 16 8934185631939821816 12107183 9 18190446178910227498 12403814 3 17629768034964784566 12788726 201 18267283465974349935 12930653 34 18411703226902312838 131258 38 14645622137736862954 13583140 156 18201435943527068446 13911987 19 16271377429789791610 13965767 371 17751923510627623429 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7808743 9 18410571794792406009 9849439 229 18192431866676946701 9981440 41 18059848454746408247 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 569.24 10.26 5.04 2 12.36 1.85 -1.39 10.19 1.72 -8 0.65 0.58 -0.66 1.36 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1233.255 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 311.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 10 9 6 8 3 4 2 5 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 32 1 -0.57 10 0.57 13 -0.11 14 0.28 17 0.38 19 -0.15 2 -0.68 20 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.36 4 -0.51 44 0.15 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 52 0.15 6 0.11 7 0.22 8 0.41 9 0.06 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 4 4 6 7 8 rings 5 9 11 12 15 16 rings 6 13 18 19 20 22 23 rings 6 21 24 25 26 27 28 rings 29 3 3 0 0 0 0 0 1 1