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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 6.3164 -2.6032 2.2559 -0.9024 3.6848 5.3064 -7.3043 5.3684 6.5912 7.5485 0.7664 -0.4199 -1.5004 -2.0402 2.0305 0.2259 0.5287 1.6782 -0.8624 -3.2598 -2.6365 0.8935 -3.7061 -4.263 3.3168 2.5493 -2.9126 -3.9081 -5.5552 4.1213 -5.1928 -6.1153 -0.8851 -1.0107 -0.286 0.1786 0.6218 1.298 1.7121 -0.9677 -2.2462 -3.1085 1.153 -0.0434 1.656 -3.2994 -4.4893 2.5061 2.2162 3.5954 -2.3414 -3.8261 -2.3502 2.3545 -3.2881 -0.1814 -6.2333 3.5216 4.41 -5.5884 5.7757 7.2558 1.6441 0.7729 -1.2057 2.2207 -1.2084 0.5702 1.2251 2.9165 1.0167 1.9437 -0.419 -1.4393 -1.0022 0.4448 -1.2432 -2.7925 0.828 -2.6821 1.4603 0.5642 -2.0287 0.0064 -1.9459 -0.5474 -0.7813 -3.7704 0.4178 1.939 -0.3305 0.23 2.1615 1.0347 -1.5783 -0.9834 -3.6263 -2.9706 0.5734 1.5797 -2.8 2.1981 -3.0506 -1.85 -0.8378 0.4084 0.7819 -2.223 -2.6811 -3.7607 -4.7591 -3.6509 -0.4843 0.3596 1.2668 -0.2904 2.8154 2.872 -1.1448 1.1296 -0.2065 3.1679 3.737 1.4431 -0.2125 -1.7512 -1.468 0.834 1.6568 0.4628 -0.4055 -0.5248 -1.6773 0.5902 0.3702 0.2509 -0.7613 -0.5126 -0.0629 -0.1143 -0.5187 0.3448 -0.3619 0.4939 -0.9409 1.8566 0.1342 0.1647 0.5634 -0.2748 1.9918 0.3472 -0.1271 -0.2252 0.0516 -0.1738 1.2312 -1.7474 0.3787 -1.196 -1.5797 -0.3082 1.4356 -1.1683 -0.9882 -1.9176 2.5041 2.2477 1.9875 1.1121 -0.0879 -1.3688 0.0589 0.0242 2.2121 2.6001 2.3894 -1.7719 0.5165 0.8007 -0.36 -0.374 -1.1844 -0.0207 -0.8755 -2.2592 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0269841200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.1325 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.204 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18186803582290807313 10366900 7 17060333003433798763 10835480 77 18261949644747225037 10906281 52 18187656811766856234 11578080 2 17532634768295499813 12011746 2 17703787007828465361 12236239 1 18187081754137019235 12390115 104 18343312469692926682 12788726 201 17202485502865933457 13140716 1 18340473556360672275 13224815 77 18335699378099572979 13631057 29 18200873015001173263 13782708 43 11959717270942730165 14790565 3 18338801225082057748 14840074 17 17822013150914645436 15183329 4 12463577292128545836 15196674 1 18268709407953843115 15840311 113 18333452019081267972 17349148 13 11747227835374883571 17980427 23 17530970236687674286 1813 80 17096378250235502855 18608769 82 18337958999861185355 20511986 3 18041268903307692645 20642791 178 18042977647245754957 21033648 29 18270389633662267008 21756936 100 18270954760931862094 23559900 14 18198340641964154822 23569943 247 11095893648683019037 3411729 13 18408602526881473650 34797466 226 18130795525229308365 34934 24 18411978044800715671 350125 39 18411416245887772225 4073 2 18261116258009495075 4325135 7 18333730225973156620 5104073 3 18262243192802840339 5486654 2 18412827997126566388 6328613 192 18413107247595431241 7808743 9 18411978100455883946 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 608.17 15.3 3.16 1.25 9.38 1.43 -0.24 -12.16 1.69 2.31 0.26 0.38 -0.07 -0.61 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1295.324 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 343.2 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 55 32 15 57 27 52 53 28 30 12 8 20 31 2 13 21 14 23 4 41 29 25 3 35 46 11 42 47 48 40 43 26 51 54 58 39 45 7 37 5 22 44 49 16 50 34 56 9 38 24 36 19 17 18 10 33 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings 32 8 8 0 0 0 0 0 1 6