56111415 -OEChem-05072405243D 50 53 0 0 0 0 0 0 0999 V2000 2.5038 0.9341 1.2224 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0583 0.1608 0.0312 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 2.5582 -0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -4.0360 1.2809 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4526 -4.2439 -0.6028 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7978 0.4291 1.2522 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6026 -1.1857 -0.2678 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8074 1.5250 1.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9432 0.7568 -1.3005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6171 0.4693 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 0.6551 -1.3799 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 0.4781 1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 1.8384 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 1.6790 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3261 1.7843 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 -0.8034 -0.2942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6607 1.6416 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 -1.8261 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8967 -0.9246 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0771 -2.9462 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1140 -2.0699 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2271 -3.0649 -0.6088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2137 2.4993 1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5048 2.2054 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0649 -4.8541 0.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0443 2.8386 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 1.2287 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 2.2728 -0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9333 0.7846 -2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1160 -0.2592 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1392 -0.4160 1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 0.4381 2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 1.8242 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9624 2.7955 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8680 2.6034 1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0764 1.5791 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0026 0.9219 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9552 2.6790 0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -1.7878 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 -0.1291 -2.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.7057 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5592 -2.1660 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 2.4955 2.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 3.4942 1.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5347 -5.8080 0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7704 -5.0512 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5680 3.6679 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 2.6220 -1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5526 0.5915 -2.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 1.6888 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 27 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 9 1 0 0 0 0 2 27 1 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 8 17 1 0 0 0 0 8 23 1 0 0 0 0 8 41 1 0 0 0 0 9 49 1 0 0 0 0 9 50 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 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 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 28 2 0 0 0 0 28 48 1 0 0 0 0 M END > 56111415 > 1.2 > 1 46 41 48 45 55 52 40 81 58 10 79 18 30 31 36 14 37 51 33 61 73 49 59 24 88 50 23 63 6 89 91 66 92 26 15 53 11 19 4 86 34 56 35 90 28 65 68 8 69 83 62 20 16 76 60 27 54 21 38 84 22 13 25 87 67 80 78 57 77 29 82 75 93 32 72 42 39 70 71 43 74 9 2 85 12 64 44 17 47 7 3 5 > 31 1 -0.08 10 0.2 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 1.5 20 0.08 21 -0.15 22 0.08 23 0.48 24 -0.14 25 0.56 26 -0.15 27 -0.02 28 -0.15 3 -0.57 39 0.15 4 -0.36 40 0.15 41 0.37 42 0.15 47 0.15 48 0.15 49 0.42 5 -0.36 50 0.42 6 -0.65 7 -0.65 8 -0.73 9 -0.98 > 7.8 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 5 1 24 26 27 28 rings 5 4 5 20 22 25 rings 6 10 11 12 13 14 15 rings 6 16 18 19 20 21 22 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0358313700000001 > 55.8799 > 55.997 > 10764073 3 17982199956431066195 107951 10 18408887351552821606 12156800 1 16373866142256162715 12553582 1 17041474488852034602 12788726 201 17907840049189321163 133893 2 18054221034719970193 13726171 33 17765190475949238196 13785724 45 17328603115487902595 14028597 1 17702675345865252105 14251757 5 18338526339033312460 14866123 147 18339924943272465667 15320294 125 18041824127295931202 15403338 16 16953360301248830242 15422964 175 16969977650065477123 16719943 64 18411135818940961330 17859628 97 18411981342892130185 20642791 35 17626120641594791661 20775530 9 17832143101933811150 21133410 230 17972634114758772835 21344244 246 18268979922015824311 22907989 373 17904477760038129957 23559900 14 18271802493177443856 3027735 51 18197782089661625456 3298306 158 18339072679810337821 3383291 50 18270675484419757402 340366 18 18187367666179437684 3411729 13 18056491547780277145 4015057 19 17202469168984695464 404807 14 14686707129281075308 4058900 60 18264216811531719909 474 4 18341610357179445903 508706 21 18340495581180287390 5265222 85 18408891737047188732 532947 4 18267024955796978191 5385378 56 18197222451861089169 58260988 521 18189920715388907667 6138700 20 18271806761730389652 > 544.62 10.01 5.25 1.45 9.29 7.77 0.06 -7.46 0.64 -1.04 -0.64 -0.28 -0.1 0.26 > 1154.96 > 308 > 2 5 10 $$$$