70452293 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 14 14 15 15 15 16 16 17 17 17 13 10 13 31 4 6 7 18 5 8 9 12 19 20 21 22 23 24 11 25 10 26 11 27 28 29 30 14 15 16 32 33 34 17 35 36 37 38 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 14 13 15 16 17 35 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 -2.1969 -1.4846 4.1908 2.7052 2.108 4.7504 4.6695 1.9126 0.7184 -0.0741 0.5229 2.9362 -2.4115 -3.8286 -4.6242 -4.2607 -5.6334 4.6855 5.8456 4.4403 4.4095 4.3011 5.764 4.3255 2.355 0.249 -0.0234 3.59 3.5311 2.31 -1.8353 -4.8938 -4.0364 -5.5421 -3.5691 -6.0193 -6.3506 -5.5936 1.8929 -0.3173 0.1198 -0.0127 -1.2406 1.0818 0.549 1.1144 -1.3413 -0.2142 1.0137 -2.4611 0.7005 0.2293 0.9187 -0.7225 -1.3103 -0.837 1.0883 0.7734 2.1109 -0.1424 0.5505 1.5553 2.0809 -2.2971 1.9274 -2.3278 -2.7057 -3.336 -1.2504 1.9297 0.9979 0.3854 -1.1218 -1.2165 -0.8277 -2.3745 0.1874 -0.1787 0.1024 0.0251 -0.2605 -0.9615 1.5014 0.2432 -0.3284 -0.1107 0.175 -0.4956 -0.0059 -0.1478 -1.2122 0.6984 0.7685 -0.0883 -0.9356 -1.9661 -0.8056 2.2674 1.5492 1.7633 0.4686 -0.5505 0.3619 -1.3638 0.3905 -0.7051 -0.385 -0.8904 -2.1334 -1.4708 1.4389 1.7887 0.1014 0.5167 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0433044500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 46.6488 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 17918000494291205427 10980938 120 18271525308502964838 11287383 113 18040437710881727273 11405975 8 18123754153743250281 11471102 20 18341890766967194574 12236239 1 14779544600041734203 12616999 72 18335991908780617430 13140716 1 18055064625861775536 13955234 65 17346881118427072774 14251718 22 17967255333675933013 14252887 29 18341336621438488098 15196674 1 18339645542648283983 15375358 24 18260829289035973635 15536298 74 18201156547092710166 15788980 27 16081368531643927577 17834072 33 17822575005144828116 18186145 218 18043255647482964519 18785283 64 18194962074338538568 200 152 17988634182575451997 20279233 1 18186524289273514403 20645477 70 18200025127958012631 21267235 1 18342185431978797542 221490 88 18268436732695345518 22854114 59 18201433688183649184 23402539 116 17240474810763726589 23402655 69 18271801281537015717 23557571 272 17748824116578100877 23559900 14 18262518070425063850 26918003 58 18334293180574687393 312423 11 17986686882541173482 33824 294 18411418389002931242 3545911 37 18413110575683246246 4047638 21 17060338552663127818 4072396 5 18338781348363445042 465052 167 18113051628487729450 474229 33 18336549407993687803 5104073 3 18270681944113231683 59755656 520 12535353368741289093 7495541 125 18040718129286174145 77779 3 18339083687879803229 9709674 26 18335146388301970251 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 339 11.75 1.79 0.99 7.44 0.66 0.08 0.04 1.09 -0.5 -0.21 -0.24 -0.1 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 689.234 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 198.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 11 8 5 4 10 2 7 6 12 3 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.57 10 0.12 11 -0.15 12 0.14 13 0.62 14 -0.12 15 0.14 16 -0.29 17 0.14 2 -0.55 25 0.15 26 0.15 27 0.15 3 0.14 31 0.37 35 0.15 4 -0.14 5 -0.14 8 -0.15 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 15 hydrophobe 1 17 hydrophobe 1 2 donor 3 3 6 7 hydrophobe 6 4 5 8 9 10 11 rings 17 0 0 0 1 0 1 0 1 2