56927662 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 8 8 8 7 7 6 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 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 21 10 30 9 13 6 8 22 13 16 27 7 10 9 12 11 13 11 14 23 15 24 15 25 26 17 18 19 28 20 29 21 31 21 32 33 1 1 2 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 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 -1.9634 -3.2691 1.5384 -0.8746 1.795 -2.2491 -3.1217 -0.3595 -2.5574 -2.7773 -1.0836 -4.4963 1.0883 -4.1509 -5.0068 3.1987 4.0381 3.7419 5.4208 5.1244 5.9639 -0.2733 -0.6688 -5.1785 -4.5689 -6.0745 1.2708 3.6909 3.0992 -2.5034 6.0755 5.5476 7.0404 -2.9518 2.8202 2.1262 -0.3621 -0.051 -0.597 0.4775 0.901 1.8487 -1.8861 2.0025 0.2664 1.0716 -2.0984 -1.0258 -0.2389 0.7784 -1.441 0.5937 -1.6259 -0.6084 -1.1282 2.9988 1.0884 -3.0976 -1.1979 -0.8347 1.7349 -2.242 -3.7592 1.3851 -2.5619 -0.7524 0.4847 -0.4837 0.7264 0.2476 -0.1335 0.1186 -0.1359 0.131 -0.2625 0.238 -0.1095 -0.2688 0.2787 0.1053 -0.1474 -0.1324 0.3216 -0.5855 0.3225 -0.5847 -0.1307 0.5182 -0.2066 -0.4653 0.1967 -0.2496 -0.5149 0.6867 -0.9418 0.5347 0.6758 -0.9374 -0.13 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0364A5AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.0672 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.705 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 17605822630649323949 10616163 171 18410294692250807118 10693767 8 17912625094309446023 10835480 77 18341885295243007376 11458722 379 18334575741798712099 12107183 9 17685486551469782498 12236239 1 17313382318589214312 12516196 113 18059855082318315304 13167823 11 18334010571600211386 13288520 33 18412545405352948269 13402501 40 18341896298490024046 13685833 64 18338520841217068011 14386348 63 18343585152971945470 14508225 48 18335690689940058965 14790565 3 17476082328456361193 15042514 8 18263369238970828427 15196674 1 18412263904912284950 15352361 1 18412263960530607926 15961568 22 17823416166728893932 17804303 29 18411702105899439557 17844677 252 18411425007763740676 1813 80 17531240711915529549 19141452 34 18200878482452187103 200 152 17703788119644720216 20374829 77 18408320003515647515 20403669 9 18342182175903041830 20871999 31 18335701611392616740 21033648 29 17346019109383249632 21065201 7 18335693919438583832 21236236 1 18341895156561193793 21267235 1 18409174328435074027 21279426 13 18267304231439405095 21403212 168 18200606792033170825 221490 88 18339364175256973344 2215653 11 18343012298828993751 2297311 6 18410863169731647293 23175994 123 17489870435911478737 23402539 116 18411412921720060157 23557571 272 18341898467886098612 23559900 14 18339353166760220377 239999 70 18272655645680892534 2871803 45 18408321086354016202 3004659 81 18261111872894974838 335352 9 18410292515403612157 4073 2 18333736827717601602 4214541 1 18410856529844342700 4325135 7 18334017233379343908 5104073 3 18272647905785595000 5283173 99 18337388236729152000 559249 180 18189893128439730282 59755656 215 18335134263957303855 67856867 119 18115311223514518012 9709674 26 18338236080136311874 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 404.6 12.85 2.65 0.7 11.98 0.04 0.01 4.5 1.01 -2.35 -0.04 0.14 0 1.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 894.317 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 214.6 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 1 7 5 4 3 6 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 33 1 -0.53 10 0.08 11 -0.14 12 -0.15 13 0.62 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.4 23 0.15 24 0.15 25 0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.57 30 0.45 31 0.15 32 0.15 33 0.15 4 -0.6 5 -0.55 6 0.1 7 0.09 8 0.11 9 0.47 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 6 16 17 18 19 20 21 rings 6 4 6 7 8 9 11 rings 6 6 7 10 12 14 15 rings 21 0 0 0 0 0 0 0 1 24