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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 7.1383 0.3455 -3.5548 -4.0809 -1.2813 2.7118 -3.6713 -0.1876 -0.4112 -1.531 0.4047 0.8164 -2.6696 -2.615 -1.6912 1.8491 2.2538 -0.7838 -1.9461 -1.7739 -1.0933 -3.292 -3.5658 4.1005 -1.3164 -4.9811 -4.0366 -2.0478 5.0654 -3.3899 5.6674 5.357 6.561 6.2503 6.8525 -5.4532 -0.9052 0.5387 0.3985 -0.2186 0.4981 0.8197 -3.0536 -2.5893 2.2001 1.8884 2.3338 2.875 -1.1525 -2.7393 -1.6018 -0.0174 -3.21 -4.6009 4.3609 4.2599 -0.2661 -5.3533 -4.9297 -5.6462 -5.0762 -1.5524 -4.1246 5.4492 4.8942 6.4772 7.548 -5.8474 -5.5684 -6.0417 0.4198 4.0854 3.8754 -5.105 2.4742 -0.316 -0.294 0.2294 1.717 -0.337 -0.5495 0.1629 1.9748 0.4832 4.3596 -0.1486 0.5109 3.6336 -1.6767 3.9083 5.2017 -1.6148 2.4612 -0.0009 -2.9412 0.19 -2.745 -4.0801 -0.6023 -3.9819 0.2034 -1.9654 -0.3539 -2.5228 -1.7171 -4.9384 1.7449 2.2422 -1.6266 -0.408 0.8265 -0.8502 2.3663 4.7732 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10165383 225 17983863276852930737 10940486 97 18411140281586204589 11315621 246 18411140216961040342 11991303 11 18265616485343460014 12342043 65 17703226325628884890 12788726 201 18114451267423013328 131258 38 13103294201870337493 131258 43 18055637462867270620 13690498 29 18410299099372387050 13757389 114 18411987927610082573 13761468 95 18042682810667640319 13782708 43 17632292389429834230 14114206 34 17895183433017793291 14415361 349 17340121552588191646 14910302 57 18343291553645372090 15001296 14 18410008854246264938 15230672 131 17979640031580004086 15250474 111 18335977555206532722 15324884 4 17841679058696009019 15439362 3 16751830647717219844 15575132 122 17897166823230041828 15705408 1 17826502555453459613 16628084 112 18262796246772478635 17686467 74 18268701887803763984 19958102 18 18268140964410027374 21716022 299 17832151889130775317 23559900 14 18200584904056715544 23576562 1 18115577305797191549 24771750 20 16817986655794086045 255183 313 18198362683930925809 255183 451 18124028203107199735 3610482 184 17969245386020475814 4046055 25 18268146642029771263 44062 13 18272934891200532274 59755656 520 17914054196482619865 6201320 77 15910836490464076974 6608658 132 18113899334361555140 6700243 42 17771382826503880268 70251023 43 17905045103679992715 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 701.04 13.89 7.26 1.88 29.2 1.38 -0.06 -12.47 -5.98 -13.32 -4.43 0.88 1.43 -1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1529.167 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 386.2 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 7 56 39 60 18 51 13 47 43 62 20 27 42 14 50 33 8 12 38 31 34 63 49 44 15 9 46 52 48 11 54 25 32 59 61 55 41 6 40 23 24 21 16 37 19 29 17 58 53 26 22 45 36 3 4 57 35 30 28 2 5 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 46 1 -0.19 10 -0.18 13 0.48 14 -0.33 15 -0.1 16 0.27 17 0.27 18 0.63 2 -0.57 20 -0.2 21 -0.2 22 -0.15 23 0.28 24 0.41 25 -0.15 26 0.26 27 -0.15 28 -0.15 29 -0.14 3 -0.68 30 0.08 31 -0.15 32 -0.15 33 0.19 34 -0.15 35 -0.15 36 0.28 4 -0.36 44 0.1 49 0.1 5 -0.66 50 0.1 51 0.1 52 0.1 57 0.15 6 -0.81 61 0.15 62 0.15 63 0.4 64 0.15 65 0.15 66 0.15 67 0.15 7 0.05 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 5 7 10 14 19 22 rings 6 19 22 25 27 28 30 rings 6 29 31 32 33 34 35 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 16 17 rings 36 1 1 0 0 0 0 0 1 1