70581954 -OEChem-04262422153D 56 59 0 1 0 0 0 0 0999 V2000 3.1374 0.5833 -1.9287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 2.3748 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4001 0.6248 0.4057 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7736 0.9190 -1.4156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 0.3205 0.1989 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1978 -0.9685 -0.2841 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1886 -1.2649 0.3349 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9725 0.0588 0.6813 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2511 0.1983 -0.5538 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2705 -2.0401 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 1.5107 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5704 -1.3342 -0.5729 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5411 1.1583 -0.3298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5097 -0.1936 0.9443 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9417 -2.1716 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1372 0.3349 1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4113 -2.3895 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 -1.0656 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 1.0853 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7684 -1.8119 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 -0.9277 2.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2918 1.0956 1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1410 -0.7068 -0.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0510 2.5629 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3426 1.4605 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 0.5866 -0.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -0.8585 -1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -1.8289 1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6095 0.4268 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3357 -2.3726 0.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0653 -2.9231 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.9827 -1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0697 2.3149 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7522 -1.6455 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 0.8081 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4424 -3.1469 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8787 -1.7392 -1.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4672 1.3157 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2532 0.0767 2.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9063 -0.3817 2.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5238 -3.0206 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8693 -2.9495 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7372 -1.4901 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7179 -1.5287 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 -2.9092 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0928 -1.8515 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7251 -1.1928 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3455 -0.2978 3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8882 1.5151 -2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9694 1.7713 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9609 2.9921 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5283 -1.3505 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2653 2.8156 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8115 2.9478 -0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9593 3.0798 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8572 2.3985 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 49 1 0 0 0 0 2 13 1 0 0 0 0 2 51 1 0 0 0 0 3 19 2 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 20 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 23 2 0 0 0 0 19 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 25 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 M END > 70581954 > 0.6 > 1 2 3 > 20 1 -0.68 13 0.28 14 0.28 17 0.14 18 -0.28 19 0.45 2 -0.68 22 -0.29 23 -0.14 24 0.06 25 -0.14 26 0.54 3 -0.57 4 -0.57 49 0.4 50 0.15 51 0.4 52 0.15 56 0.15 9 0.34 > 2.4 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 10 12 rings 6 14 18 22 23 25 26 rings 6 5 6 7 8 11 13 rings 6 7 8 14 15 17 18 rings > 26 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0434FEC200000001 > 110.811 > 50.861 > 10366900 7 16917350359099014466 10369192 42 14711191398032290428 10498660 4 18412547647193936525 11578080 2 17487882613546201273 12011746 2 18341892974158463093 12236239 1 17894624885748358144 12403260 363 18199745851782556321 12553582 1 18268731500700948980 12633257 1 17774173313621046338 12788726 201 17417819392078479161 12969540 114 18261660511700718879 13140716 1 18409456877111768242 13224815 77 18410580595180135298 13583140 156 17967255333601976579 13675066 3 18041288741513739218 14790565 3 18198070170973225129 15196674 1 18411982468226529991 15238133 3 15864066533771412277 15375358 24 18333452057746464305 15788980 27 18259988180100182010 16752209 62 18263639576559068889 16945 1 18340498853575692138 17349148 13 17703793613229671111 18608769 82 18267866258834914875 19862831 5 18060421313521430863 200 152 17632573842846759979 20511986 3 18270099297619326510 20645477 70 18342741780214018198 20715895 44 18336540504658157413 20775438 99 16044725374552243119 21033648 29 16950561039639902405 21267235 1 18340779181807145391 21421861 104 18042111095234996858 21859007 373 17751339704350508092 22393880 68 18200038464079172142 23402539 116 18261106413690711808 23559900 14 18272090496329467622 2838139 119 18263073337146125773 296302 2 18334858329081891663 3004659 81 18408884001952954422 3286 77 17417802920514609306 335352 9 18411419467060536142 34797466 226 16128376020901582080 34934 24 18334290985150053858 350125 39 18410011001587312894 474 4 17895481439813840140 5104073 3 18410296916985598194 5283173 99 18261946345874783541 59755656 215 18410295775231146262 633830 44 17022907890850483190 9709674 26 18341903961049179814 > 511.59 10.69 2.42 1.34 0.2 0.11 0.39 -2.38 -1.74 -0.77 -0.24 0.76 0.02 0.05 > 1105.784 > 277.4 > 2 5 10 $$$$