5758108 -OEChem-03282410553D 32 33 0 0 0 0 0 0 0999 V2000 5.5037 -1.9704 -0.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2072 -1.3342 0.8491 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8300 -1.3313 -0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5071 -1.8645 0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7816 0.2724 -0.4518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 0.6182 -0.5397 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0479 0.7038 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 0.1591 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5540 -0.5541 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8488 -0.8192 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7425 0.9909 0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5685 -0.1224 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9818 1.5594 0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3730 1.3679 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0186 -0.8208 -0.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2937 -0.4497 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2803 1.2410 1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 1.6179 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7962 0.0391 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6504 0.6968 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 1.8950 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2250 -1.0380 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6177 2.4694 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6903 2.0921 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0529 -0.5825 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 1.4894 -1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 1.8834 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0610 2.5238 -1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 -0.1497 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6977 0.9699 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 -2.4234 -1.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7099 -2.0825 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 31 1 0 0 0 0 2 16 1 0 0 0 0 2 32 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 12 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 17 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 24 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 M END > 5758108 > 0.6 > 1 61 53 41 59 13 48 2 55 4 62 12 50 6 58 7 36 57 37 40 38 5 51 60 39 23 34 21 46 49 17 35 16 20 43 18 56 8 42 44 54 9 52 64 30 3 22 65 47 63 45 31 15 26 25 33 14 27 29 28 24 19 32 11 10 > 32 1 -0.53 10 0.54 11 -0.05 12 -0.05 13 -0.15 14 -0.15 15 0.09 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.4 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.45 32 0.45 4 -0.57 5 -0.5 6 -0.5 7 0.01 8 0.01 9 0.54 > 3 > 8 1 1 donor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 7 9 13 15 17 19 rings 6 8 10 14 16 18 20 rings > 20 > 0 > 0 > 2 > 0 > 0 > 1 > 93 > 0057DC9C00000001 > 44.0204 > 42.203 > 10 15 18340194298278488344 10835480 77 18341323448626754265 10912923 1 16056592179341382597 11045977 3 18411982464306083038 11089746 13 15554441925202433368 11287383 113 18409728478169414888 11315181 36 17530964705075764581 12107183 9 17126223264509701762 12236239 1 15626222416081421869 12507560 40 18413387639754911293 12516196 113 18341893008523833336 12596602 18 16486971842537896794 12616971 3 16988838376059708300 13167372 99 17346323652365861673 13533116 47 17632579332073719482 13675066 3 18411697711889511020 13955234 65 17988916787344670802 1420 363 18410013238579640677 14341114 176 18413110575704416736 14386348 63 18409450279978184534 14848160 23 18411136926514937857 15042514 8 17970637501112567163 15348495 7 18340484577104342096 15475509 35 17823118057686035930 15788980 27 18272929427321311948 17844677 252 18260552229222904924 1813 80 16950280710987014828 18222031 100 16877942754178897548 18927931 339 17894634769080107363 19433438 28 18409445886348317293 19489759 90 18040432188134137273 20645477 70 17917428688320915822 21033648 29 18130207307851890217 21033650 10 16807303388865984796 21267235 1 17894639180021992043 21623969 137 18131918164902707766 220451 1 17561081444866807604 22061861 79 18272651225230831372 2297311 6 18186525388917186525 2303208 19 18410018718899953110 23081809 10 15769771360006307293 23559900 14 18409162220880386953 239999 70 18409730656319071114 26918003 58 18342457049409192105 300161 21 15985099717126642556 3004659 81 17603591832951110164 351380 3 16008744714676534768 3545911 37 18272369793378074504 4073 2 18260831535673264842 4214541 1 18261110768719322605 465052 167 18201440238721062238 5104073 3 18201435818872569952 542803 24 15719393914696060028 5924683 9 18128530656099628015 59755656 215 18187925045290977403 9995097 60 18413669106136172189 > 378.15 17.5 1.69 0.96 1.4 0.23 0.05 1.99 1.94 -0.17 0.01 -0.1 0.03 2.58 > 808.643 > 204.5 > 2 5 10 $$$$