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1 1 13 4 21 14 43 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 5.3228 -1.5097 -6.2241 0.1202 2.061 -3.3784 3.2863 -0.1216 0.4793 -1.5707 -0.0024 0.675 -1.3368 -2.0758 0.9405 1.4429 2.0863 2.3002 -2.6197 -3.7381 -1.858 2.1282 3.1432 3.4744 4.4876 3.4128 4.313 -2.7359 -4.2544 -4.9598 -3.9512 -5.0473 3.8918 5.1306 3.9981 -7.3103 1.566 0.1387 -0.5801 -0.4398 0.7375 0.1358 -1.5161 0.4633 1.0577 1.4169 2.0267 2.7261 2.5068 2.854 -2.9477 -1.4394 1.5989 1.5232 2.5991 3.3164 3.312 4.0243 5.0966 5.0348 4.1138 3.4149 5.2953 3.8298 -1.8943 -5.0404 -3.7081 -4.6851 -5.779 -4.0306 -1.8398 5.8312 3.6437 -8.1634 -7.6143 -7.0906 -3.3458 4.7065 -2.6808 2.3068 -2.1847 1.1975 -4.8058 -0.1875 1.2042 0.0282 -1.1751 -0.7583 2.5924 1.2986 3.4893 -1.5963 -1.2304 3.3673 -0.891 -0.1274 3.3468 3.1032 4.6271 3.0304 4.5514 -2.6551 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Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 82.1877 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 66.148 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17477206029280977914 11297750 10 18262516992514646269 11534866 41 17766293342189033523 11607047 403 18193275423443313058 12293681 160 17041742202606466340 12422481 6 18339915043029911609 12741549 16 17414979267444075969 12788726 201 17760671182463447038 12977781 61 18188753008096546933 13140716 1 18339936922421362169 13540713 4 18261385651343272829 14394314 77 17834678197563136777 14444916 359 18196933495362688872 150020 26 18128229278296955936 15347590 135 18261665979785950674 15420108 30 17700980108992817407 15463212 79 16108105021469798184 15775530 1 18338786841173722237 15815584 197 17834986408437601567 15968369 26 17753055174534395811 18393751 57 17908415110555112776 20028762 73 17622448663415116103 20600515 1 17838912437968794884 21033648 29 16772110225032234687 21133410 221 17406223844353501752 21639891 77 18123186792721350274 21703447 108 18409163320487070747 22956985 138 18408041806073574924 23559900 14 18335977576305886959 244849 19 18187627116816666239 249999 5 18270405013196082114 32027 91 18337108969829478375 3418910 222 18194688065375854522 4409770 3 17683527239108471677 5171179 24 18411133602257827569 5385378 56 18127422352430690657 56638632 33 18190185590074679100 6679774 75 17973160910309550298 79837 15 17331678454348434986 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 713.05 12.38 9.04 1.73 11.32 0.63 0.11 -11.73 -7.49 -16.06 -2.07 -0.99 0.58 3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1522.506 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 402.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 38 11 35 13 6 27 17 37 24 25 31 40 18 32 39 9 26 33 23 41 15 8 22 34 29 3 36 16 42 12 4 21 20 7 14 28 19 5 30 10 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 33 1 -0.08 10 -0.18 13 0.45 14 -0.33 15 0.27 16 0.27 17 0.27 2 -0.68 20 -0.15 21 0.28 26 0.45 28 -0.15 29 0.26 3 -0.36 30 -0.15 31 -0.15 32 0.08 33 0.2 34 -0.11 35 0.08 36 0.28 4 -0.81 5 -0.81 6 0.05 65 0.15 69 0.15 7 -0.57 70 0.15 71 0.4 72 0.15 73 0.15 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 7 acceptor 5 1 7 33 34 35 rings 5 6 10 14 19 20 rings 6 18 22 23 24 25 27 rings 6 19 20 28 30 31 32 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 16 17 rings 36 1 1 0 0 0 0 0 1 1