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88 46 89 47 48 47 90 91 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 8 14 13 15 2 1 13 12 24 16 49 2 1 17 16 22 28 54 3 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 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 -3.6234 -2.3669 -4.4371 0.0426 3.2127 2.5917 -2.4477 1.2046 0.2627 2.6292 -3.2468 1.5187 1.2926 2.9717 0.5892 0.0523 0.1859 3.3696 1.2804 4.7953 -0.0091 0.4469 0.1489 2.4666 5.2731 4.9709 -0.7553 -1.0664 6.4827 6.2942 -0.5678 -1.5718 3.7399 1.8402 -2.308 -1.1579 3.2556 1.438 -2.1694 -1.9642 -4.5294 -4.4719 -4.0884 -4.8021 -4.0348 -4.7485 -4.3648 -3.624 1.1246 3.6847 3.046 -0.1065 -0.8258 1.0353 2.7192 3.346 2.2622 1.1975 5.4759 0.3534 -0.7965 4.5014 5.5296 5.0007 4.1604 0.56 -0.9619 -1.183 6.5634 7.4071 7.1196 6.2891 -1.7405 4.2195 4.4743 2.4872 0.9328 -0.9992 4.1055 2.5716 0.7313 0.9536 -2.8006 -2.4381 -3.0352 -4.8704 -5.2436 -3.8336 -5.1006 -5.0029 -4.3277 -0.3886 -1.8078 -2.299 -0.3181 -1.6859 -5.1146 -0.4941 0.528 1.7477 -2.7481 -2.2327 0.5209 -0.861 0.9999 1.5856 -1.5483 -1.7537 0.7386 1.8505 1.1978 2.6116 -0.4502 2.7582 -1.7962 0.9288 2.7082 3.4005 -2.4483 1.8437 2.9828 2.837 4.5434 -3.6979 -2.8266 -1.5986 3.3639 -5.1033 -4.2697 5.0789 4.4966 -1.6514 -0.8259 -1.4136 0.5288 -0.6467 1.2955 0.7078 -1.2744 -0.6717 0.5456 2.0771 -2.5183 -0.9345 -2.4113 1.2801 -0.2992 2.291 1.748 0.6938 3.7993 2.4696 1.2025 -0.1227 3.0518 3.2424 1.1545 -2.6562 -3.4241 2.2148 1.2996 2.9809 3.9615 5.0088 -3.678 -3.3671 -2.4536 -2.2268 2.9112 -5.7901 -5.4801 -4.6391 -4.3432 5.9593 4.9285 -3.1408 -1.0534 -2.4716 -2.4701 1.001 2.351 1.3235 -4.1988 -3.1334 -3.5536 4.4012 1.5576 -1.9522 3.3936 2.5789 -0.7918 -0.4227 2.0745 1.1009 0.4379 0.8425 0.5275 0.9932 2.4974 -0.5983 3.241 -0.8483 1.2417 3.2411 2.721 0.5814 -2.2718 -0.7263 0.3226 3.0386 -2.4365 -1.4332 -0.9426 0.4406 -0.3586 -1.6569 2.8751 -2.0972 -0.6856 -1.9347 -0.7058 -1.9546 1.7507 0.4979 -0.7076 0.5395 -1.8714 -0.6243 -1.8298 -3.1604 -0.6214 1.5386 1.0377 0.5067 0.7577 2.7178 -1.2905 -0.9139 3.0434 4.3283 -0.1481 2.9925 3.197 -3.002 -2.4343 0.3121 -1.2374 -1.5533 4.111 2.5526 -3.4632 -2.2107 -0.7118 -1.9234 1.4075 0.6245 -1.1024 -2.4595 -1.6496 -3.0703 -0.7448 0.0842 -1.1819 -2.9134 -0.6193 -2.8323 1.6722 2.6035 1.6177 -0.7457 1.4715 -0.5916 -2.7242 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A368E700000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 121.6256 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.303 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11285246 1 17832712266361830298 11434127 23 17822852103681558013 11445158 3 17255439378650461706 11578080 2 17313969471111214030 12156800 1 17402585478161135195 14114206 34 18115851006482987773 15975801 100 15865178273471896269 19315092 285 16268218498639738463 3493558 16 16010447983195581980 354706 35 17025681971846668655 5080951 261 17475242301651913914 57527452 28 17630073630319138675 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 922.59 10.56 6.71 4.41 6.05 0.34 0.72 1.62 -8.48 3.18 -3.06 -3.24 -1.97 0.57 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 2013.833 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 500.4 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 40 99 15 75 95 27 98 6 64 26 67 81 8 54 69 42 68 25 2 96 100 89 39 45 88 93 58 29 20 57 94 5 52 66 90 37 47 87 11 84 59 78 44 33 38 46 62 76 82 72 85 70 24 4 83 7 97 48 55 31 86 28 61 73 32 3 56 79 65 63 74 21 23 92 71 50 30 10 19 80 60 17 22 91 18 51 77 34 53 14 9 49 41 35 13 36 43 16 12 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 49 1 -0.34 10 -0.66 11 -0.73 12 0.48 13 0.06 15 -0.33 17 0.06 19 0.3 2 -0.34 21 -0.18 22 0.57 23 0.18 24 0.57 28 0.06 3 -0.34 31 -0.15 32 -0.15 33 0.3 34 0.3 35 0.57 36 -0.15 37 0.28 38 0.28 39 -0.15 4 -0.57 40 -0.15 41 0.44 42 -0.14 43 -0.15 44 -0.15 45 -0.14 46 -0.15 47 -0.15 48 1.16 5 -0.57 6 -0.56 66 0.27 7 -0.57 73 0.15 78 0.15 8 -0.66 83 0.15 84 0.15 85 0.37 88 0.15 89 0.15 9 0.03 90 0.15 91 0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 14.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 1 9 donor 5 20 25 26 29 30 rings 5 9 15 21 27 31 rings 6 27 31 32 36 39 40 rings 6 42 43 44 45 46 47 rings 6 6 10 33 34 37 38 rings 6 8 12 13 16 17 22 rings 6 8 12 15 19 21 23 rings 48 3 2 1 0 0 0 0 1 4