24871221 -OEChem-04262404393D 52 57 0 1 0 0 0 0 0999 V2000 0.3274 3.1740 0.2144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6679 -1.1839 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2743 1.5417 0.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6130 0.8149 0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1476 -0.5549 1.3961 N 0 0 1 0 0 0 0 0 0 0 0 0 1.7789 -0.0956 0.0406 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8298 0.7804 -0.6607 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5124 -1.2480 -0.9213 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2540 -1.9550 -0.4052 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5469 0.5519 -2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4861 -0.5644 -2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4948 2.1953 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6291 -2.5607 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1543 -1.4959 1.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -0.9847 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6944 0.3318 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 0.4409 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0038 2.1640 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -1.1491 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 -0.4414 0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2867 -1.5930 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8399 1.3056 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4083 -0.6228 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2075 0.6843 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 -1.1602 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 1.6248 1.6769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3485 -1.9610 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 -2.7486 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4536 0.2400 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1867 1.4596 -2.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5093 -0.1292 -2.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -1.2656 -3.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7388 2.9625 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9860 2.4402 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3997 -3.3281 0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -3.0718 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 -0.9109 2.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5594 -1.9958 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0543 0.9320 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4911 -2.1977 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8198 -1.1413 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5881 -0.6734 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3903 -2.0559 -1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3758 -2.3907 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 1.8229 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7875 2.0541 -0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1820 -1.5834 -1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5646 -1.7730 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -0.1373 -1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4733 2.2967 1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7951 2.0442 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9081 0.6491 2.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 24 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 18 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 39 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 24871221 > 0.8 > 1 > 24 1 -0.57 12 0.06 14 0.27 15 -0.28 16 -0.03 17 -0.29 18 0.57 19 0.41 2 -0.36 20 -0.29 21 0.28 22 0.28 23 -0.06 24 -0.06 25 0.28 26 0.28 3 -0.36 39 0.15 4 -0.47 42 0.15 5 -0.81 6 0.57 7 0.14 9 0.14 > 3.6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 4 6 7 12 18 rings 5 6 7 8 10 11 rings 6 15 16 21 22 23 24 rings 6 4 6 8 9 15 16 rings 6 5 6 7 17 19 20 rings 6 5 6 8 9 13 14 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 017B813500000001 > 82.2471 > 53.778 > 10064457 181 17313116275356295154 10498660 4 18271812281132896317 10863032 1 18115873069481456522 10906281 52 18268170780395106876 10948715 1 18338801238214548244 11578080 2 16056055536468773416 12236239 1 18187363225446386542 12403260 363 18342170128709219335 12553582 1 18338805520271023249 12633257 1 18411702050265597625 13132413 78 18261382309378454020 13134695 92 15936402343275307078 13140716 1 18411704317728813961 13224815 77 18408047308069164347 13583140 156 17749388221766766331 14178342 30 18130224848729753283 14787075 74 18187080659489850328 14790565 3 18336834173131852256 14955137 171 18188498947795950482 15238133 3 18116166475698188297 15788980 27 17530684286365356205 1601671 61 18272092660375981904 16945 1 17762622089752724028 17349148 13 18201710786815519023 19078846 21 18410573959566575665 19784866 9 18041001691553446920 20691752 17 18263375723532460975 20715895 44 17610889098699947077 20905425 154 18198342849529125342 21033648 29 16588571089658684085 21267235 1 18410860983583055787 21421861 104 17899984832744938104 22393880 68 18410285926586144125 23402539 116 18272649035008578348 23557571 272 17203324524943620499 23558518 356 18049452731630896369 23559900 14 18200878507709852996 34934 24 18341333275922818829 4340502 62 17386586686539293705 474 4 17603870047678403767 5104073 3 18412547638809932433 5895379 119 17988933240483881345 5939293 188 18343022207166272640 9981440 41 17185023411455402728 > 507.5 8.48 2.52 1.64 8.37 0.79 0.3 0.43 -0.24 0.27 -0.52 -0.54 -0.4 -1.66 > 1139.034 > 265.1 > 2 5 10 $$$$