660081 -OEChem-03282414493D 33 35 0 0 0 0 0 0 0999 V2000 1.1717 2.5940 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 0.1525 -0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7469 2.0630 0.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7860 -1.7441 0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5860 0.7428 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6370 -1.4351 0.0036 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1855 -1.9285 0.2493 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1692 0.4456 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3614 -0.8978 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 1.3755 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1686 1.0156 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -0.6481 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0939 -1.2215 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 0.2703 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -3.2044 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7410 1.5177 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0320 -1.2518 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9623 0.9719 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5761 0.9534 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1066 -0.4569 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8285 0.6859 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2432 2.0989 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2303 -3.6483 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8949 -3.6332 0.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 -3.5127 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6217 2.5954 -0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 -2.3318 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8546 1.5864 -0.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1076 -0.8728 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9716 -2.9278 0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2072 0.8624 0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4706 -0.0496 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8413 1.6107 -1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 11 14 2 0 0 0 0 11 22 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 2 0 0 0 0 16 26 1 0 0 0 0 17 20 2 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 20 29 1 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 M END > 660081 > 0.6 > 1 2 > 27 1 -0.57 10 0.62 11 -0.15 12 0.5 13 0.49 14 0.03 15 0.37 16 -0.04 17 -0.14 18 -0.15 19 0.71 2 -0.43 20 -0.15 21 0.28 22 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.4 4 -0.52 5 -0.23 6 -0.62 7 -0.85 8 0.01 9 0.27 > 2 > 7 1 1 acceptor 1 3 acceptor 1 7 donor 3 4 7 13 cation 6 4 8 9 11 13 14 rings 6 5 12 16 17 18 20 rings 6 5 6 8 9 10 12 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000A127100000001 > 70.7679 > 35.578 > 10411042 1 17690001562625895651 10616163 171 18267308814639111974 10967382 1 18338517439275661882 11471102 20 18410572877298010076 11578080 2 16843026787565872746 12011746 2 18410012117598444988 12236239 1 17917990551626706653 12403814 3 17676203567626964116 13140716 1 18336831866375504218 138480 1 17617941331213966011 13862211 1 18410851019279885178 14790565 3 18338806589312042368 15099037 51 18409728456462203527 15196674 1 18410012173744275346 15375358 24 18272374170092141638 15420108 30 16042831452570972002 15442244 35 18410575123776688032 15536298 74 18341895203742257696 16945 1 18122908891210209682 19591789 44 18194120716193637100 200 152 17917989490653447669 20645477 70 18271244920105644038 21029758 11 18344144799789749648 21267235 1 18411146822288613794 21279426 13 18194964037185442076 21421861 104 17895744098971630194 21478907 32 17979916343557476231 21521239 73 18130211710556982495 221490 88 18191593153509317498 22182313 1 18198368249660479879 23402539 116 18343576356509528575 23558518 356 17682677681386277232 23559900 14 18343301509569688864 3004659 81 18261112942415743102 335352 9 18410012113894386422 34797466 226 16487255504085601280 34934 24 18410005577017432594 350125 39 18338241573942763473 3545911 37 18410013242816520725 4214541 1 18410293622581969073 495365 180 17417798578946192888 5104073 3 18409166640802161802 6138700 20 18267306426547864982 69090 78 18410853256894477926 7832392 63 18339077202764081282 9709674 26 18341338889476976798 > 394.64 10.42 2.54 0.63 1.98 1.02 -0.01 -2.93 -0.94 0.42 0.13 0.15 -0.03 -0.02 > 866.039 > 209.3 > 2 5 10 $$$$