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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 -4.974 3.1994 -1.0233 -2.5729 1.6304 -3.1099 3.826 -0.3578 -1.1726 1.0086 0.4128 -1.2246 -4.0186 -3.3662 -2.6559 -2.5827 -4.3081 -4.9145 -0.8931 -2.1028 -3.8272 2.9253 0.2896 -4.5129 -2.1785 0.2258 -0.9902 5.2201 5.9688 5.8457 -2.2986 7.3431 7.2199 7.9687 -0.6599 -1.2007 1.2967 1.1965 0.2173 0.4027 -4.4639 -4.2695 -1.9645 -2.3496 -4.5439 -5.9745 -4.9622 -3.5254 -4.1208 -3.0592 1.2511 -4.7608 -5.1302 -4.6984 -3.1466 1.1423 3.4505 -5.26 5.4936 5.3369 -2.1392 -2.9744 -2.7355 7.9261 7.7085 9.0387 0.3911 1.3493 -5.4657 2.4909 1.2315 -1.2096 0.7353 1.2326 2.3883 1.0349 1.5969 -0.0564 3.4626 1.2578 2.9404 0.0347 3.95 2.6665 -1.39 -2.0983 1.2104 1.121 -2.0877 -1.5664 -3.4656 -3.455 -4.1321 0.5274 0.1358 0.714 -6.1026 -0.069 0.5093 0.1178 3.3486 2.2469 1.8095 0.0516 0.9761 2.652 4.0339 1.286 3.7804 2.1589 1.7422 2.6606 4.8064 3.8862 2.2069 0.8149 -1.5849 -2.0038 -0.6923 -2.2904 -3.9481 -3.9876 0.5816 0.3705 -0.0132 1.0164 -7.1565 -5.6944 -6.0779 -0.3738 0.6544 -0.0416 2.4391 -1.7307 -0.8384 0.6719 -0.0846 0.361 0.4382 0.5114 1.1474 1.21 -0.7826 0.3794 -1.0381 0.91 -0.7167 0.5618 -2.4274 -1.9412 0.0392 0.0415 2.3713 -0.5526 -0.281 0.3519 -0.2497 -0.5744 -0.5568 0.3135 1.4233 -0.9191 -0.8044 1.3007 -1.0419 0.0681 1.0044 2.2364 1.9283 1.6492 -1.6619 -1.0723 -0.2315 0.2928 -0.862 -1.4229 -2.3671 -1.7184 -2.5364 -3.1734 2.72 3.0452 -0.3039 1.3217 0.1433 -0.4459 -0.2181 -0.8169 1.3698 3.3681 2.3896 -1.8232 -1.0553 -1.5637 0.1997 2.1648 -2.0011 -0.0275 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03967C6D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 107.2339 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.076 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10290309 65 18340776918655026382 10411042 1 17837772596598836646 10483366 6 18266721624338568191 105312 117 18189049815663827645 10577160 183 17750495327076167368 10622 236 18118116112221244406 10940486 97 18334295418205799972 11991303 11 18407760339597225982 12422481 6 17896319126035217212 12988421 55 18270411481585862761 13140716 1 17696760226515734211 13540713 4 17828219705380919153 13911987 19 18340197476116813673 14844126 61 18339082708675291826 14856354 85 17459208393881217946 14866123 147 18199759209437653155 15001296 14 18194115459654703626 15021287 119 17676210204026910036 15042514 8 18125444356476735259 15230672 131 18339647712493706486 15250474 111 18336542824652744394 15320294 125 18334011692734628494 15324884 4 17247544486380125469 15361156 5 18043540619433394632 15439362 3 17760642569254457005 15484559 13 14503074317130418868 19958102 18 18412266112604629358 20511986 3 18040708152984727928 20771845 165 17899694553175487228 20771845 38 18342468001919234771 21716022 299 12257310142912223832 22182313 1 17972617493572557009 23559900 14 18128532863633697008 23569943 247 14116416940351656540 3103668 31 18265602359882235495 3383291 50 18200319943087852811 3882209 13 16764477772148265662 4015057 19 16629949028006165352 4017518 198 18267016168631981910 4394409 98 18336823083473728828 4409770 3 18409442614015436351 44802255 64 18334296431532881324 4516262 110 17978502041208751181 45266715 3 18127404562570493868 46194498 28 17468175766775427821 504843 32 18261106336191519871 5080951 261 17917136295009896118 5085150 59 18338222782980847394 508706 21 18272661181561674982 5372103 7 16880173526677442549 559249 180 18259981548955754088 6669772 16 18198625436696891135 6691757 9 18343579621423177872 70251023 43 17112692051923066387 9961470 85 18269828723908546686 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 662.17 15.08 6.23 1.74 38.46 10.76 -0.21 -8.79 -0.4 -11 3.82 -1.7 -1.43 0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1446.991 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 360.8 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 5 17 25 2 14 27 8 9 28 18 13 6 7 21 22 35 15 10 19 34 20 33 26 12 32 30 23 24 16 36 29 3 4 31 11 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 48 1 -0.68 10 0.22 11 0.22 12 -0.16 13 -0.19 14 0.45 15 0.37 16 -0.33 17 -0.2 18 -0.2 2 -0.57 20 -0.15 21 0.28 22 0.69 23 -0.15 24 0.26 25 -0.15 26 -0.15 27 0.08 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 34 -0.15 4 -0.81 41 0.1 45 0.1 46 0.1 47 0.1 48 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.37 58 0.4 59 0.15 6 0.05 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.55 8 0.16 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 7 donor 4 5 8 10 11 rings 5 6 12 16 19 20 rings 6 19 20 23 25 26 27 rings 6 28 29 30 32 33 34 rings 6 4 8 9 12 14 16 rings 34 1 1 0 0 0 0 0 1 2