49789486 -OEChem-04242412033D 48 50 0 0 0 0 0 0 0999 V2000 -6.9949 1.1213 2.2391 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1825 -1.4834 -1.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7292 -1.9457 1.1663 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2072 -0.4615 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6550 2.5654 -0.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1787 2.5146 -0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7322 0.4547 0.0778 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 2.2424 -0.8363 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7494 0.3754 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5041 1.0345 -0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3700 1.5264 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 0.5392 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0535 -0.8606 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 0.2110 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6588 0.9883 0.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0556 1.5734 -0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5936 -0.9853 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -1.4835 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8723 0.3652 1.1758 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0249 1.1812 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 -0.8708 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9661 -1.2112 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 -0.2411 0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3974 0.9553 -0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7109 -2.7704 -1.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3246 -2.9821 -1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3199 -2.9254 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0726 0.5728 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9453 -0.4018 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4260 1.9511 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9054 3.3980 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -0.3053 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 -2.4420 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7414 2.1331 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1190 -1.3671 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3344 -2.1427 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0430 1.7506 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -3.5340 -1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6676 -2.8582 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3408 -2.8999 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 -2.2190 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 -3.9676 -1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 -2.4540 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 -3.5701 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5383 -3.5401 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9532 0.7435 -1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9509 1.4923 0.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1004 0.2292 0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 27 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 31 1 0 0 0 0 7 14 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 29 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 24 37 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > 49789486 > 1 > 1 39 44 27 14 23 29 19 16 42 35 9 7 41 15 24 12 30 34 4 43 17 38 13 26 10 5 33 22 37 32 31 2 11 20 6 40 25 21 3 36 28 8 18 > 36 1 -0.18 10 0.23 11 -0.24 12 -0.15 13 0.08 14 0.12 15 -0.15 16 0.71 17 0.08 18 -0.15 19 0.18 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.28 27 0.28 28 0.28 29 0.15 3 -0.36 30 0.15 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.36 5 -0.57 6 0.3 7 -0.55 8 -0.71 9 0.05 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 10 11 12 rings 6 14 17 20 22 23 24 rings 6 9 13 15 18 19 21 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7BA2E00000001 > 97.8924 > 50.749 > 10299344 5 18412266146653189504 11135926 11 18335974312199866238 11524674 6 17131832087923691743 12107183 9 18341058450020044313 12422481 6 18267873783543303275 12553582 1 18335966649418534047 12596602 18 17775284997075428065 12633257 1 17988643016990876805 14394314 77 18412827980184607089 14617045 38 18410857654999245202 14765038 42 18271813401565453435 14840074 17 18408323297903360767 14849402 71 18268993249542761904 15297060 5 17775288269962554074 15461852 350 16845566527147348333 15537594 2 18334573542490535410 15927050 60 17761218013647420564 16110190 28 18411420630880433559 17492 89 17971465196728076962 17780758 139 18202002131906832729 1813 80 17676498228691305053 20554085 129 16845298181995924761 21033648 29 14189289305772799003 21267235 1 18260553295207841224 21403212 168 18341619179786064065 21521721 280 18411701028511768176 21623969 137 17968105208977625419 21796203 349 18046095823562381321 23516275 137 18127717975004249354 23522609 53 18192461686049846732 23559900 14 18261944236776880541 351380 3 18261107486899824960 4325135 7 18333448746991310796 463206 1 18335421334706468018 5104073 3 18199476631112802929 5758199 1 18411701011231334248 6691757 9 17704078409155325867 7064713 232 18059853961442841539 7226269 152 17131839755178682697 9953998 17 18131062758284395504 999808 66 17821736039518933035 > 539.68 18.94 2.91 1.29 12.62 1.55 -0.24 -0.77 -8.07 -1.09 1.07 -1.64 0.06 -2.29 > 1153.566 > 301.7 > 2 5 10 $$$$