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49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 -1.4637 -6.5581 1.917 5.3719 -2.0336 1.2425 0.7549 0.212 -1.1584 1.1632 0.2442 0.8126 -1.4157 0.0115 2.087 -2.5428 -3.7639 2.0244 -1.5327 1.9882 -4.2819 -4.8849 3.2915 0.2933 3.1096 -5.5727 -6.1419 2.9353 4.3831 4.292 5.2161 -0.9871 -1.6941 0.7177 2.122 0.6132 -0.667 -1.9505 -1.7712 -2.8447 -3.5122 -2.5046 -0.7419 -3.5276 -4.4807 -5.1204 -4.583 3.3895 0.5871 -0.7869 0.7493 2.991 -5.4 -5.9769 -6.9588 -5.9827 3.6752 2.3822 3.456 5.3101 -1.5427 6.1686 4.4572 5.0254 2.8428 0.4402 -4.8061 2.541 -0.3879 -3.2815 2.0492 -1.576 -1.4878 -2.5842 -2.4813 -0.1572 0.9555 0.9427 0.2695 -0.623 0.2459 1.6686 1.4335 -4.3386 0.0174 -0.0231 -0.3619 3.4206 2.4579 0.7929 0.7545 -4.9044 0.417 1.8055 3.9582 -1.339 -2.4438 -3.2029 -2.1952 -2.026 -3.0483 1.6837 -0.4463 -1.6739 1.3105 1.1576 1.0318 0.3153 -1.0523 -1.0951 0.2527 -1.4426 3.9067 3.4598 3.9336 3.5334 1.8752 0.552 0.4856 1.8358 -4.1491 -5.2247 -5.7699 -0.0762 3.1354 4.3824 4.271 4.3578 -2.5583 1.3607 1.4412 1.1668 -0.9658 -0.1383 -0.3652 -0.7165 -1.4367 -1.4055 0.5413 -0.4803 -1.1055 -0.6653 -0.0358 0.3842 0.6722 0.0216 -2.5574 0.3057 2.0966 -0.3383 0.3363 -0.3265 0.4214 2.3308 0.0323 -0.7183 0.7379 0.7778 1.187 -2.5115 -1.37 -2.1913 -1.7581 1.4649 0.7541 -0.4936 1.1438 0.4863 0.6196 -2.9816 -3.2007 2.8334 2.2411 -0.3409 -1.3543 0.3169 -1.2596 -0.184 0.5244 0.4312 2.2992 3.3192 -0.645 -0.0546 -0.9974 -1.6055 -0.2989 1.0203 -3.4821 1.5216 1.9123 0.1851 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0396768600000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 85.1699 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.076 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10006869 2 17630608921216580481 10382601 240 18342462512591937159 10493431 412 18269551813663815992 11115154 58 16475410718591358135 11297750 10 17898853435606776717 11578080 2 17462004258772095662 12166972 35 11455619832501446120 12422481 6 18333723615659694641 12633257 1 17459477821844025481 12788726 201 16392661954636745054 12988421 55 18197195127104786184 13140716 1 18338794640633176230 13540713 4 17970618589727471661 14363568 33 18268147566086322278 14415360 78 17981865734528827109 14444916 359 18410858789819689864 14739800 52 17275092912852735299 14765038 42 18268710700581257136 14790565 3 18266739263078610476 15420108 30 18130784577337000767 15775530 1 17826783742414179245 15927050 60 18270398416601888030 17913733 40 18340758295433659785 1979834 28 18260559934784136729 20028762 73 17981888858632801295 20511986 3 17704347758885712649 20642791 268 17629205905629646267 20739085 24 18335148612994926196 21033648 29 17985541393383713176 22182313 1 17968651597885209183 23419403 2 17972591100512915391 23559900 14 17605283865656739423 23845131 108 18337951311015332603 244849 19 17896310317168290839 283562 15 17838604905705580903 3178227 256 18410012101225827402 3411729 13 18201444653324904395 5104073 3 18122607608630567616 5171179 24 18120652435968421707 5265222 85 18334576880671888732 5385378 56 18413116047872352361 56638632 10 18129089199279960057 58807428 26 18339073891128167754 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 599.55 11.1 5.55 1.85 12.09 6.34 -0.34 -8.04 7.65 -9.74 0.41 1.95 -0.67 1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1292.986 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 331.4 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 8 4 7 5 6 2 9 3 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.68 10 0.22 11 0.22 12 -0.16 13 0.45 14 -0.33 16 0.27 18 -0.15 19 0.28 2 -0.56 20 0.57 23 -0.15 24 0.26 25 -0.15 26 0.28 27 0.28 28 0.06 29 -0.15 3 -0.57 30 0.08 31 0.28 4 -0.36 48 0.15 5 -0.81 52 0.15 6 -0.51 60 0.15 61 0.4 7 0.05 8 0.16 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 6 8 10 11 rings 5 7 12 14 15 18 rings 6 15 18 23 25 29 30 rings 6 2 17 21 22 26 27 rings 6 5 8 9 12 13 14 rings 31 1 1 0 0 0 0 0 1 1