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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 1.9422 -0.8261 4.1961 5.692 -7.1563 6.0169 1.2164 0.0394 -1.3415 -1.7675 2.117 0.6948 -3.0704 -0.5537 0.1421 1.6437 -2.4348 1.9678 -4.1896 -3.8105 -3.552 -2.8354 3.5996 -4.9282 -5.4887 -5.9512 4.3066 6.4442 7.8872 0.2587 -1.2214 -2.0823 1.4892 0.4509 -0.3686 -0.3144 -0.3164 2.0663 1.8666 -2.2209 -2.4427 2.3869 1.2933 2.7856 -3.8263 -4.551 -2.8474 -3.5849 -2.1011 -3.7555 -2.4889 2.3373 -4.898 -5.2596 -0.0709 -6.2522 3.8849 4.1721 7.9998 8.4731 8.2577 -0.448 -2.3836 1.8778 -0.3268 -1.358 -2.6061 0.7941 1.7504 1.3539 -0.141 0.7391 -0.5831 -0.3782 -1.0483 1.9094 1.9059 2.3616 1.4328 0.5406 1.8834 -1.8519 -0.1037 0.8025 -2.1175 0.1955 -1.1181 -0.523 -1.4596 -1.1 2.7493 1.478 -0.4415 -1.3357 -0.5666 -1.0836 1.0719 2.8366 2.8639 1.7814 3.3239 2.568 2.411 1.5877 0.7922 1.8087 2.6422 -2.5383 -2.1226 -0.7965 -0.218 0.9098 -0.3161 -2.092 -3.1171 -2.9364 0.8673 -1.0207 -1.1401 -0.4696 -2.0122 -0.5845 1.4097 -0.7723 0.3876 0.0404 0.25 -0.1522 -0.6469 -0.2529 -0.8214 -0.6626 0.6408 -1.1031 0.2083 -0.3461 1.2644 1.5051 -0.4392 -1.8393 -0.2996 -0.8772 0.0643 1.7105 0.4162 0.6656 -0.3053 0.1946 0.229 -0.1411 -0.3273 -0.6623 -1.911 -1.6777 -1.0202 -2.1752 0.7294 1.796 1.6206 1.179 2.5701 -0.9222 0.6346 -1.5786 -2.6896 -2.1864 -1.9724 -0.5952 0.5471 -1.0002 2.134 2.2949 1.9102 2.2886 1.7594 0.3623 -0.5084 -0.6845 -0.65 1.1225 -1.2129 -0.4716 0.5622 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0281A95300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.4752 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.011 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18267854146884728960 10076449 9 18272938224189560136 10319926 262 18339629062658537104 10366900 7 15140676981781277669 11456790 92 18060150851421194995 11524674 6 17275102838295699295 11578080 2 13685187361969148418 117089 54 17897740991949732219 12011746 2 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21304304 249 18336829788281421279 21623969 137 17917993846109346182 21682296 61 18272093747140104846 23522609 53 18122658077990188284 23559900 14 18261669380803501109 23569917 315 18341899657999300199 2838139 119 8646479701217129210 3004659 81 17967248719384151120 335352 9 18334289847933455573 3383291 50 18343860013736664730 34797466 226 17385725845959527444 350125 39 18411138030358540863 437815 12 18272370871198425930 465052 167 18201721756378140892 5104073 3 18342729703019261416 5265222 85 18411423951496815262 5718773 13 18341046441143817439 59755656 215 18334292050550525615 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 561.59 15.71 2.53 1.24 13.67 0.14 -0.15 10.97 -0.12 -0.12 0.06 0.08 -0.42 1.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1199.214 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 26 37 66 62 39 19 69 41 67 27 40 36 18 48 14 38 52 3 45 24 10 2 42 11 61 68 7 32 64 16 51 55 5 30 15 13 21 33 54 25 20 59 28 17 22 60 34 63 70 35 12 23 47 65 44 58 31 9 46 29 6 57 4 53 56 8 50 43 49 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.68 11 0.34 13 0.14 14 0.28 19 -0.28 2 -0.68 20 0.14 23 0.45 24 0.06 25 -0.14 26 0.49 27 0.34 28 0.66 29 0.06 3 -0.57 4 -0.43 5 -0.57 52 0.4 55 0.4 56 0.15 6 -0.57 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 acceptor 1 6 acceptor 5 7 8 11 15 16 rings 6 13 19 21 24 25 26 rings 6 7 8 9 10 12 14 rings 6 9 10 13 17 19 20 rings 29 7 7 0 0 0 0 0 1 10