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41 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 4.2278 0.6739 -1.9615 -1.3022 -8.8182 3.2258 0.4215 -2.2725 -0.7147 2.6973 3.2818 -2.8577 1.1794 3.0462 4.5579 -3.9485 -1.0376 1.3558 2.633 0.4395 -1.7902 5.0668 -1.5564 3.6496 3.6484 -5.2452 0.9854 4.4445 3.8019 -5.512 -6.1793 5.3678 4.7254 5.506 -6.7128 -7.3801 -7.6469 2.916 4.3654 2.8742 -3.2505 3.2502 1.9726 3.4937 4.5043 5.276 -4.1338 -3.639 -1.354 -1.4392 1.5936 0.8082 2.3809 3.1017 0.0896 0.954 -2.3655 6.1139 5.0539 -0.6989 4.7297 3.4705 3.2012 1.1339 1.9377 0.2976 3.1965 -4.7942 -5.9819 5.9945 4.8344 6.2251 -6.9151 -8.0992 -9.3436 -0.9332 3.5632 -2.8634 1.1154 1.1787 1.7893 2.0749 0.099 -2.0974 2.8905 4.2389 -1.0332 2.8801 5.3046 1.3644 -1.6848 2.1579 -2.403 -3.2261 -2.957 -2.0675 0.2185 1.0952 -3.025 6.6369 -0.9224 1.184 -1.8606 -4.0232 0.0959 -1.2346 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OpenEye Scientific Software 2019.06.18 89.9963 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10675989 125 18339645671555987776 11456790 92 18041847199432704587 12677640 9 18053950545827361545 12857493 111 18266734693550230469 14117953 113 18272376326050212958 14395042 24 18195524797043250297 14725015 67 18263075544411071786 14784336 7 17845372318628333049 15001296 14 18340207508806209761 15183329 4 18343309154368447347 15264996 151 18188205378233311210 15400415 2 17834677471382445365 15439362 3 18337389465168705881 15927050 60 17981328103322609470 16067689 134 17983601623245236225 20580484 21 18411422783419613409 21639891 77 17900248715651726509 21781055 127 16558204718443328803 24771293 8 18131344189900353291 3680242 22 18410296891147397298 4058900 60 17977391864912518836 4149490 64 18336272319412989275 469060 322 18124606283787352091 4760202 170 18192983839120961485 5265222 85 17616547588667374029 563151 97 17835796778751144701 60111433 81 17488445546589338048 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 712.17 17.84 7.33 1.41 38.1 10.06 -0.2 -3.64 -3.31 -16.09 -0.79 -0.85 -0.76 -2.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1472.412 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 402.9 Conformer RMSD 7 2012.02.08 1 Diverse Conformer ID List 6 2012.02.08 3 35 39 7 20 22 37 23 14 27 29 33 34 26 4 30 17 24 1 13 9 38 28 31 10 2 32 11 18 6 15 16 12 5 8 21 19 36 25 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 45 1 -0.36 10 0.33 12 0.36 13 0.57 15 0.27 16 0.14 17 0.36 19 0.14 2 -0.57 20 0.3 21 0.57 22 0.28 23 0.57 24 -0.14 26 -0.14 27 0.3 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 4 -0.57 42 0.36 5 -0.53 57 0.37 6 -0.9 60 0.37 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.45 8 -0.73 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 24 28 29 32 33 34 rings 6 26 30 31 35 36 37 rings 37 2 2 0 0 0 0 0 1 36