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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 -2.5612 -3.3456 6.1262 -1.5535 0.8826 1.3798 -3.4974 0.616 1.2711 -0.7846 0.4578 1.4437 0.5391 -0.9316 0.0001 0.9275 2.6131 2.6493 -1.2416 -2.835 -4.8167 3.8044 0.457 0.9935 3.8107 -5.0582 -5.9011 -5.4785 -5.9801 4.9735 4.9758 6.0637 -0.6561 -1.3791 -0.2455 1.4179 2.4906 1.4585 -1.3202 -1.0411 0.0203 1.6137 -0.0558 -0.5786 -1.1698 -4.9414 3.8327 1.1461 -0.553 0.4725 1.2836 -0.0792 1.5076 -3.1466 3.7566 -5.8847 -4.185 -5.6979 -6.861 -4.6243 -6.2501 -6.9992 -5.3361 5.8848 -2.7447 7.0655 5.3882 5.8167 -2.0273 1.724 -2.226 0.3776 4.5774 -1.9045 -0.5363 1.6976 0.3255 1.5356 2.2565 2.7056 -0.8335 -0.961 3.7182 4.1441 -0.0804 -1.477 -1.5181 0.6018 -0.479 0.5883 5.9737 -3.2978 -2.225 -1.6228 -0.696 -2.8053 -2.2115 -0.1464 -1.5328 -3.645 1.371 2.4482 1.6427 2.1874 2.7082 2.4054 -1.6305 3.8009 4.046 4.7906 4.2374 -2.3375 -0.7492 0.4892 1.6677 6.6232 6.1256 6.3137 -3.661 -3.42 -3.8667 -1.4572 -3.3022 -1.3635 -1.859 -0.1938 -0.3243 -3.4653 -3.4046 -2.5365 -2.5402 0.3806 -2.3683 -4.0323 -4.0873 -3.9479 2.0925 -0.0945 -0.7374 0.526 -0.339 0.3657 -0.466 0.3388 0.2849 1.028 -1.0976 1.1756 0.4745 0.7126 -1.137 1.0626 -0.0232 0.0568 2.1009 -0.018 -1.0456 -0.3823 -0.4303 0.463 -0.1716 -2.0235 0.002 -1.1522 0.1644 -0.6149 -0.5058 -0.6096 2.1059 0.9374 -1.675 -1.6278 0.8573 2.2315 -0.0589 -0.8026 -2.184 1.6241 1.5397 2.3896 2.8773 -1.5422 -0.494 0.121 -0.0326 -1.4718 1.452 0.3101 -0.3163 -0.2394 -0.0806 -2.6968 -2.64 0.9531 -0.3773 -0.9617 -1.6465 0.3968 0.9882 -0.8873 2.9844 -0.8225 -1.3497 0.4137 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967BFB00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 79.9315 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.073 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10169797 241 17752767102545850899 10411042 1 18411420587661696170 10622 236 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18049704249658734112 24771293 8 18271517702227082720 24771750 20 17684380829214418700 249057 3 18341048520255738845 283562 15 18263366876580118394 3380486 145 18194703478889276145 4015057 19 18262525895754932555 4017518 198 17617377720547991628 4353968 344 18195812869786592470 46194498 28 17604707906009748757 463206 1 18411421730355781279 484989 97 18116162249303254387 6058803 2 17828492362916182946 6669772 16 17908421703461663844 6700243 42 17771935764978523828 70251023 43 18341047536217533355 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621.01 12.16 6.11 1.38 6.19 9.27 -0.24 -16.38 5.25 -4.14 0.74 1.13 -0.27 0.33 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1335.302 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 343.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 12 11 10 4 6 9 3 7 2 5 8 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.3 13 -0.33 14 0.48 15 0.27 16 0.27 18 -0.15 19 0.28 2 -0.57 20 0.69 21 0.3 22 -0.15 23 0.27 24 0.26 25 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.66 47 0.15 5 -0.81 54 0.37 55 0.15 6 0.05 64 0.15 65 0.4 7 -0.73 8 0.18 9 -0.18 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.6 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 5 cation 1 6 cation 1 7 donor 5 21 26 27 28 29 rings 5 6 9 13 17 18 rings 6 17 18 22 25 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings 32 1 1 0 0 0 0 0 1 2