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0.8962 0.4521 -0.2835 1.0709 0.0669 -1.0639 0.4925 1.2501 -0.1772 -0.769 0.8373 0.405 0.1099 -0.3828 1.0512 -1.111 -0.373 -1.1286 1.1511 -0.459 -0.3809 1.1533 -2.5069 -2.7476 -2.5448 -1.113 0.8026 2.0963 -1.6593 0.3679 1.5209 -0.1765 1.8468 0.0168 -0.9848 -1.7341 1.1093 0.9759 1.0599 -0.4054 1.5459 0.0297 1.5936 -1.7229 1.277 -0.4037 -0.6961 -2.0767 -1.3476 1.5402 1.9168 1.0338 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C7F7900000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 112.2789 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.626 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18268711778643642355 11578080 2 15767287542539564217 12166972 35 17822570620231210764 12293681 160 18261377971804409027 12403260 363 18335423491344644044 12741549 16 17203327840426051203 12788726 201 18408877434958326787 12954195 1 18409451362616236066 13540713 5 18044927983294598938 13782708 43 17775288283342938494 14068700 675 18261951946337583660 14118638 360 18335425708064681684 14347332 77 18410853261722539542 14713325 29 18271529693163316645 14790565 3 17257095866169052506 14866123 147 18412270510667477769 14931854 50 18115008793434535735 14955137 171 18124035886845766511 15183329 4 17894349974152114846 15420108 30 17973722468003075328 15927050 60 18122630439901219922 16087824 20 18339923711598130641 16090146 7 17386020480922040666 19311894 1 18268717100224868416 19958102 18 17894620483602773286 21267235 1 17968660544387248667 21756936 100 18198060283399177904 21814621 53 17703219595847421202 23558518 356 18263653878720978259 23559900 14 18043244850077522804 23929065 36 18341881987885730672 25147074 1 18042398045920443890 283562 15 18335419075801668355 3004659 81 17822565126962919694 3298306 158 17257095294928625869 3610482 184 18044404693781157156 497634 4 18186799167159230052 5171179 24 17471859581193458939 57527585 103 17024057936757600539 5969126 39 18201432597420179261 59755656 215 18259980492325707950 59755656 520 18265055721729216236 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 579.84 15.14 5.17 1.37 31.77 7.3 -0.23 -9.06 -3.13 -8.95 2.34 -0.28 -0.01 -0.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1199.127 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.9 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 3 47 9 52 20 46 32 11 48 30 44 38 19 45 54 22 25 50 23 37 49 6 34 24 36 51 10 40 26 31 14 27 28 33 7 29 35 5 42 8 4 53 12 2 41 16 17 18 21 39 13 15 43 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 31 1 -0.2 11 0.1 12 0.1 13 -0.15 14 0.27 15 0.09 16 -0.15 17 0.27 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 0.3 24 0.54 26 -0.15 27 -0.15 3 -0.57 36 0.15 39 0.15 4 -0.81 43 0.15 47 0.15 48 0.15 5 -0.73 54 0.15 55 0.37 56 0.15 6 0.37 7 0.27 8 0.1 9 0.1 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 9.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 3 19 28 29 hydrophobe 6 1 3 8 9 11 12 rings 6 8 11 13 15 18 21 rings 6 9 12 16 22 26 27 rings 29 1 1 0 0 0 0 0 1 2