68552138 -OEChem-03192405353D 31 31 0 0 0 0 0 0 0999 V2000 -2.8048 -0.0390 -0.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5828 0.2830 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1745 -2.6433 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7180 1.5581 -0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6349 -0.4654 0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4514 -0.1081 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3226 -0.2495 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4619 1.0538 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 -1.4186 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8121 -1.3479 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7037 1.0610 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6832 0.9903 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8680 0.6318 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7719 -0.2969 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6277 0.6527 -0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9046 -0.1430 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0815 0.4810 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9468 1.3596 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 1.8924 -0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4030 -2.2539 -0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1594 2.0467 -0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 1.9218 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3795 1.4532 1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8267 -0.2414 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1675 -1.1851 0.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2922 1.5476 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4944 -3.3303 -0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4066 -0.3929 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4641 0.6584 0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8864 -1.0348 0.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6915 1.4940 -0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 27 1 0 0 0 0 4 17 1 0 0 0 0 4 31 1 0 0 0 0 5 17 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 10 20 1 0 0 0 0 11 12 2 0 0 0 0 11 21 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 2 3 0 0 0 14 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 68552138 > 0.8 > 1 10 15 2 17 22 24 4 16 20 23 5 11 12 6 13 9 21 14 7 18 19 3 8 > 24 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.28 14 -0.18 15 -0.14 16 0.28 17 0.71 2 -0.56 20 0.15 21 0.15 22 0.15 25 0.15 26 0.15 27 0.45 3 -0.53 31 0.5 4 -0.65 5 -0.57 6 0.08 7 0.03 8 0.28 9 0.08 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 17 anion 6 6 7 9 10 11 12 rings > 17 > 0 > 0 > 0 > 1 > 0 > 1 > 6 > 041605CA00000001 > 51.8693 > 35.581 > 11045977 3 16515694380569253152 12236239 1 17989208118823023345 13533116 47 17846218805195786950 13862211 1 18411416193878458443 14251718 22 17846780711160620205 14251764 18 18409725167350776098 15048467 5 18409167722675405836 17834072 33 17918270961303711461 17834076 25 18131632283268302729 18222031 100 11169913866723016418 187816 3 17346601880420811440 200 152 7853573504642070977 20281389 69 18408037416411815808 20645477 70 18129946658928848855 21054139 6 18342449392152858407 21236236 1 18338517564146672843 22224240 67 18335136518503631691 23402539 116 18130500911578257180 23402655 69 18271801269137358405 23536379 177 15267347305485508561 23559900 14 18201719592305545216 293599 30 18412828001495464652 335352 9 18411140243268940374 3472631 163 18263657328234144308 34797466 226 15769776892203941400 3545911 37 18413107269286220595 366044 4 18411419518447136514 4072396 5 18335130973758959290 42630746 31 18341333301756069238 42788 4 18408603656141107897 4340502 62 16805604763269622266 474229 33 18409731759566510083 5104073 3 18261949769527428872 59682541 35 18337116773959077387 > 320.51 14.12 1.57 0.68 7.58 0.81 0.03 -4.01 -0.21 -0.88 -0.04 0.1 -0.05 -0.53 > 656.917 > 184.9 > 2 5 10 $$$$