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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 -2.3974 -2.7852 1.7559 1.1394 -1.808 0.3375 1.7256 -1.6725 -0.9014 -0.5321 -0.2719 -0.8101 0.4558 -2.8358 -1.8436 -4.071 1.1734 -5.311 -4.0055 1.4313 1.2283 -5.6022 -5.2617 2.331 2.3815 3.0986 3.2964 4.0397 4.6097 5.4914 5.6139 -2.6167 -0.1684 -0.6132 -0.8057 -0.4395 -1.417 -2.6606 -1.2971 -4.222 -5.2028 -6.1542 -3.9746 -3.1141 1.5434 -4.9539 -6.6421 -6.0739 -5.1042 1.1488 3.1498 -2.9896 3.407 3.1244 2.8993 3.966 3.7305 5.0039 5.6087 5.8446 6.1301 6.1616 6.3323 5.1509 2.5725 -0.1113 2.618 -2.6371 0.5085 -0.9152 2.8896 0.5283 1.8436 0.9622 2.2007 -0.6908 -0.1676 0.0075 2.9526 -0.3912 2.5802 -0.2311 -1.8741 -0.4444 -1.9535 -1.6343 -2.5109 -2.2228 -1.4876 3.3079 -3.2597 2.1316 -3.0309 2.5616 -4.102 0.4725 1.6753 1.2084 3.0565 -0.6257 -1.6032 3.1149 3.892 0.2472 0.4906 0.104 -2.0065 -2.3629 0.1144 -1.8763 -1.7518 -2.4773 -3.5561 2.832 -1.6451 3.2903 3.8705 3.9891 -4.2573 1.4283 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17968365776423136053 12293681 25 17605006977525746507 12597179 24 17897724498994719882 12788726 201 17917161528623222305 133893 2 18261686908316986264 13540713 5 18270133317839208360 13911987 19 17973741451616261764 14068700 675 18270949151330488179 14713325 29 15318825740452088193 14784336 7 18271812371396138792 17686467 74 18268975511670506570 1813 80 18130222657980447791 18365409 1 17483947187297366553 19319366 153 18053097607991383214 20600515 1 17691362418939400529 20691752 17 18116738282180369660 21344244 246 18334293214776540614 21927370 108 18118977896781569682 23559900 14 18339061732265728275 25147074 1 18200325328955236289 266924 1 18271818916678306473 3383291 50 18198069277983218732 3504750 166 17398375439786466394 4280585 95 18191853548797563042 44802255 64 17246411263448594668 469060 322 17974843978748643634 484989 97 17903087964260611374 57527295 17 18271527615232601749 6669772 16 17911789490840673496 7471813 234 18340765953344530678 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 599.55 10.53 5.04 2.07 2.47 0.48 0.82 7.56 -4.99 -7.54 1.19 1 -1.21 -3.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1273.571 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 332.4 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 5 11 8 9 4 6 7 3 12 10 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 21 0.62 24 0.01 25 -0.15 26 0.3 27 -0.15 29 -0.29 3 -0.57 31 0.14 4 -0.57 45 0.15 5 -0.66 50 0.37 51 0.15 52 0.4 55 0.15 58 0.15 6 -0.47 7 -0.73 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 9.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 31 hydrophobe 1 4 acceptor 1 7 donor 5 16 18 19 22 23 rings 6 6 13 20 21 24 25 rings 8 5 6 8 9 10 11 12 13 rings 31 4 4 0 1 1 0 0 1 2