24958200 -OEChem-09272321103D 44 47 0 1 0 0 0 0 0999 V2000 -5.5533 2.7551 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 0.3985 -1.2394 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 -0.7020 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9110 0.4211 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2628 2.8641 -0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5127 -0.3551 0.0145 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0392 0.3354 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0527 0.3435 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5602 0.4564 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0197 1.1155 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9978 -0.4475 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3752 -1.6958 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 0.7157 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 -0.6176 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9830 -1.7809 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8357 0.6307 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1887 -1.4572 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8842 -1.8626 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1836 -0.0138 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3929 0.7057 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 -2.2944 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5398 -0.1181 -0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 -1.5479 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4622 2.1512 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9146 -1.3793 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7432 -0.2290 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6106 1.3397 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 -0.2098 -2.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 1.3593 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9140 1.0401 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0090 -0.5414 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 2.1625 -0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1147 1.1200 -0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8392 0.8687 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9616 -2.6108 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6918 1.6982 0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 -2.7807 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 1.5623 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4635 -2.8580 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2750 -3.3751 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5279 0.3425 -0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4379 -2.0890 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3496 2.4231 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2700 3.8788 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 2 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 2 34 1 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 39 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 24 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 M END > 24958200 > 0.8 > 2 13 12 7 6 14 3 15 5 11 16 9 8 10 4 1 > 32 1 -0.57 10 0.27 11 -0.14 12 -0.15 13 -0.15 14 -0.02 15 -0.15 16 -0.15 18 -0.3 19 0.29 2 -0.9 20 0.09 21 -0.15 22 -0.15 23 -0.15 24 0.54 3 0.59 34 0.36 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.71 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.8 6 0.14 8 0.27 > 4.2 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 4 acceptor 1 5 donor 5 3 4 17 18 19 rings 6 11 12 13 14 15 16 rings 6 17 19 20 21 22 23 rings 6 2 6 7 8 9 10 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 017CD4F800000002 > 67.3275 > 45.804 > 10 15 18261116245002949081 10076449 9 18340762729121648255 10087517 78 18334009493173257493 10411042 1 17978510060249789191 10554248 39 18189600666778733334 10595046 47 18334294292412476474 10638233 991 17822300140655867852 10906281 52 17894927225934824394 10912923 1 17676483964973052186 11315181 36 17967532415170073155 12107183 9 17758107112330017987 12236239 1 18040713680353871394 12390115 104 18271816679057796009 12403259 415 18060413646946623336 12516196 113 17989488554264693744 12596602 18 16877944953175922345 12838862 33 18264192657342827941 13073987 5 18335138665787293795 13167372 99 18334012788019516380 13403585 85 18341326764557070105 13533116 47 16733253592060335042 13631057 29 18338233881831124275 13785724 45 17831289503276068514 14251764 18 17967813872576628466 14466204 15 18409725149580316752 14790565 3 18335989778477143948 14933364 13 18343022203208265864 15183329 4 18333734632656919396 15196674 1 18410855417279157355 15419008 47 17917709127741685800 155225 5 18196653999548763361 15778101 99 18412267199125918161 1601671 61 18409166598016167708 16079462 125 17703500061084466856 16126227 98 18198629831319600353 17844677 252 18339928220184514032 17980427 23 17967257511092497062 18336668 15 18113621200890928885 18608769 82 18339084916483855315 18681886 176 18270677692301323338 18927931 339 18341050817757423783 19377110 9 17749103383619484666 19427546 20 18407757050269579055 19489759 90 18410854378086696699 20281389 69 18409728461216210752 21033648 29 17774425162161223736 21065198 48 18260543398775198410 21130935 74 18335134285538025674 21236236 1 18410573985541899805 21267235 1 18338524152784585011 21279426 13 18271530784596972894 21315763 129 18339921614603803984 21421861 104 17605544458513019730 22061861 79 16917076542565827548 23081809 10 17967249810896564594 23522609 53 17749690523066776412 23559900 14 18342449383320168105 23569914 152 16336402229534492004 23569943 247 16227430890910488218 2916195 48 18200868573978005082 335352 9 18410853279571919285 34797466 226 17775292711511846388 350125 39 18410293644262637797 3545911 37 18344148098408911915 4073 2 18186526514024960818 4214541 1 18410573964235790345 4340502 62 15864066590355229306 44249763 50 17702927236816602294 445580 37 18411428310429846932 5104073 3 18335421206047672307 542803 24 17894630374685154166 59755656 215 18272936029192701510 6327066 14 18190454953718843149 67856867 119 18188773988442354580 7062679 6 18335143076818621652 9981440 41 18334298652200246379 > 468.12 17.89 2.35 0.86 15.52 0.9 0.01 5.62 0.14 -4.57 0 1.48 0.07 0.01 > 1030.238 > 251.4 > 2 5 10 $$$$