6710614 -OEChem-04262409593D 57 60 0 1 0 0 0 0 0999 V2000 -1.2839 0.4511 1.0919 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6330 -0.7713 1.7333 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 -2.8045 -0.2352 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 0.9153 -1.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4749 0.0388 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0891 1.3386 1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8189 -0.7355 0.0356 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0917 0.4439 -0.6523 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3728 0.1519 -1.0636 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2334 -0.4767 0.0724 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0431 -0.0165 0.6878 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3152 1.6616 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 -1.3957 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4391 1.2813 1.2523 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5191 -1.7126 0.6706 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7362 -0.7091 -0.3681 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0257 1.4210 -1.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2583 -1.8002 -0.9913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4628 1.1834 -2.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2610 0.6070 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1610 0.2631 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4175 2.4216 1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9210 -1.8082 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -1.1483 0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3343 1.2595 -0.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5191 -0.3024 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6360 -0.5022 1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 0.7450 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6094 0.6765 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -0.5816 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5815 2.5376 -0.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4230 1.9327 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8371 -0.7471 1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3972 -2.3185 1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 1.0602 2.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0584 -2.0430 1.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4408 1.7758 -2.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0211 2.2310 -0.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8186 -2.6045 -0.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4107 -2.2501 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8951 -1.3868 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4885 0.5038 -2.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8887 2.1321 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8978 3.2596 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2217 2.1038 2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8694 2.8041 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8100 -2.8162 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9279 -1.7696 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2104 -1.7143 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 -0.1676 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 -2.0761 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0896 -3.5586 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6710 2.1956 -0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4625 -1.3933 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8649 0.1000 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1899 -0.8806 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5806 1.0054 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 22 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 25 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 M END > 6710614 > 0.8 > 1 8 13 12 3 2 10 15 5 11 4 9 6 7 14 > 24 1 -0.34 10 0.34 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 25 -0.14 26 0.34 27 -0.14 28 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.4 51 0.15 52 0.4 53 0.15 56 0.15 57 0.4 6 -0.57 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 25 27 28 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 28 > 6 > 2 > 0 > 0 > 0 > 1 > 9 > 0066655600000001 > 94.6232 > 61.108 > 10165383 225 18408611344032107087 10366900 7 18260535741153977237 10863032 1 17560796701324993391 11089746 13 17561360673507173881 11405975 8 17988920110726256410 11578080 2 18124601036007170536 11595378 159 16298654032347035124 11796584 16 14549015477202904908 12011746 2 18272094881337979126 12166972 35 14333116499138092097 12236239 1 18408046220978260434 12403259 415 18334286583056969476 12403814 3 18113892754787889383 12422481 6 17749948843774131557 12553582 1 17531517771708096773 12633257 1 18342447149520007483 12788726 201 18270117894627616080 128620 24 13117996695273502668 13140716 1 17823147877068639613 13224815 77 17822003207743334967 13544653 18 11169905057249181015 13583140 156 14707474936729103279 13590594 115 17489593337965749424 14341114 176 17022904510389325098 14341114 328 16587740932388531977 14787075 74 15792020029307490977 14790565 3 18114191864220290476 14955137 171 17822304490988233581 15238133 3 18059585675788840904 15685185 35 15216151983493132958 15788980 27 15123509228815589654 1601671 61 18408889520626967180 16945 1 18059848467736369870 1813 80 14923953327794851767 18186145 218 18271513282204145976 19784866 170 18040719139083205159 19862831 5 12247681582454614205 20261772 1 18114179756991857907 20691752 17 17823120380260690872 20832881 197 18272933795967541050 21033648 29 18336532880769745880 21267235 1 17240489083124628334 21503847 285 17988923387939661104 22122407 14 17774736298604483473 22182313 1 17823410492944304367 23402539 116 17561081414749145818 23559900 14 17775565356030625634 23569943 247 17201649840028684686 2838139 119 15769777919112439409 3004659 81 14117796899730262838 3009799 131 10591762048313986787 350125 39 18333453123162402948 463206 1 10665818610569042321 474 4 17917991685234069075 5104073 3 18339350972089506842 5265222 85 18188225307398835030 542803 24 18334296469960466760 57724786 102 18129658724680345944 59755656 215 18271533000662843614 633830 44 17989197187714647076 > 539.61 11.27 2.08 1.65 2.01 0.32 0.17 -2.67 -1.59 -0.1 -0.09 -0.35 -0.34 0.49 > 1174.198 > 294.5 > 2 5 10 $$$$