69782633 -OEChem-05032418363D 50 53 0 1 0 0 0 0 0999 V2000 4.2267 2.2942 -0.5858 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4340 -0.0604 0.2609 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1453 -0.8153 -0.2617 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9828 -0.6420 -0.5148 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 0.2168 -0.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 -2.0820 0.3175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 -3.3505 0.8981 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 0.5076 -0.1980 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1393 0.4712 -0.9710 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9890 0.9402 1.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8950 1.8003 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7396 2.2646 1.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 2.2171 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9800 -1.9897 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3020 -1.9137 -0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -0.8992 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2806 0.1424 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0625 -2.1219 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 -1.0414 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0900 1.2456 -0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 -1.1077 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4781 1.1877 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0834 0.0099 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4626 3.1935 0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1973 -0.4674 -0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1833 1.2615 -0.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9317 0.3314 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0127 1.0411 1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5355 0.1746 1.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8755 1.7431 -1.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 2.5862 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 3.0684 0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 2.5084 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7509 1.5188 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 3.2037 0.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8634 -0.6349 -1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1620 -2.0659 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4832 -2.9158 -0.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9522 -2.7318 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1289 -2.0571 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6332 2.1762 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -2.0117 0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -4.0905 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 -3.6368 0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 4.0192 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0016 2.6905 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5175 3.6002 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2541 -0.4680 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0559 0.2315 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9159 -1.4794 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 24 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 36 1 0 0 0 0 5 16 2 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 43 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 69782633 > 0.8 > 1 11 4 6 3 9 13 8 7 5 2 10 12 > 25 1 -0.36 14 0.37 15 0.27 16 0.72 17 0.31 18 0.41 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.28 3 -0.84 36 0.36 4 -0.9 41 0.15 42 0.15 43 0.4 44 0.4 5 -0.62 6 -0.62 7 -0.9 8 0.37 9 0.27 > 4.6 > 10 1 1 acceptor 1 2 acceptor 1 4 cation 1 4 donor 1 7 donor 4 3 5 6 16 cation 6 17 19 20 21 22 23 rings 6 3 4 8 9 14 15 rings 6 5 6 16 17 18 19 rings 6 8 9 10 11 12 13 rings > 25 > 2 > 0 > 0 > 0 > 0 > 1 > 3 > 0428CC6900000001 > 95.4723 > 50.851 > 11089746 13 18413386519079787228 12107183 9 17979353053952810291 12166972 35 18334859462763919221 12236239 1 18272649030687211150 12390115 104 18264784309945094268 12403259 415 18336266842147719560 12644460 14 17895751794999220858 12788726 201 17416968314592386281 13140716 1 18334296470118865578 13583140 156 14273737399265210575 13631057 29 18339919428898363287 14528608 73 18408881862747725518 14739800 52 18058709382564961072 14790565 3 18334017220083154204 14848178 96 18411133662604219288 15183329 4 18338803321595778246 15196674 1 18409447028920238572 1601671 61 18334012757712048446 17844677 252 18341619260324773820 18681886 176 18273207617365413962 20739085 24 18040438780777191676 21033648 144 18334847342292136364 21267235 1 18409454716774860143 21421861 104 17679294174907168210 21709351 56 18410290315604747268 22393880 68 18412542119560438222 23402539 116 18272367568347619140 23559900 14 18129942269714884566 245318 6 17461735174782114236 25147074 1 18339066100195097523 283562 15 18119526789560322947 335352 9 18408040702805232326 3472631 163 18200596891701354733 34797466 226 17775012348346194220 350125 39 18339082691911575305 3545911 37 18411136922705364791 4214541 1 18411417315181537885 469060 322 18117294755549436097 474 4 18334858298837733747 5104073 3 18261107508643784896 543358 83 18337670802421762602 54446538 1 18341893008629003556 59755656 215 18199475372523471534 6034566 193 17679605572689200852 6328613 192 18261684770183013020 633830 44 18412539933907485478 9981440 41 18262233447131655627 > 477.84 13.19 3.16 0.99 3.51 0.23 0.1 6.05 -1.77 0.21 0.76 -0.6 0.2 -1.07 > 1030.652 > 260.6 > 2 5 10 $$$$