70685383 -OEChem-04252402023D 36 38 0 0 0 0 0 0 0999 V2000 1.4602 1.9498 0.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9298 -0.3349 -0.0469 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5460 0.9358 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4682 -0.7666 0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2139 -0.2392 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 -0.1233 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4867 -0.3292 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5987 -1.4799 -0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2087 -1.5171 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2250 0.4344 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1962 0.8599 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8072 0.7583 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3875 -0.7038 1.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 0.5695 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1389 1.3176 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6705 -0.7602 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7779 -0.5917 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6987 0.6819 -0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4333 0.1011 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4983 1.0059 0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0300 -1.0717 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9440 -0.1890 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3369 -0.5077 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 -2.4051 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7005 -2.4769 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3237 -1.2713 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 1.8397 0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8958 -1.2433 1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7534 1.0258 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8128 2.2512 1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -1.4605 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3500 -1.0426 1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2094 1.2207 -1.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1987 1.7037 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 -2.0026 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5158 0.1887 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 26 1 0 0 0 0 3 5 2 0 0 0 0 3 11 1 0 0 0 0 4 23 3 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 27 1 0 0 0 0 13 17 1 0 0 0 0 13 28 1 0 0 0 0 14 18 2 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 30 1 0 0 0 0 16 21 2 0 0 0 0 16 31 1 0 0 0 0 17 19 2 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 M END > 70685383 > 0.6 > 1 10 7 11 8 2 9 12 5 3 4 6 > 35 1 -0.57 10 0.09 11 0.16 12 0.54 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 -0.15 21 -0.15 22 0.07 23 0.48 24 0.15 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.56 5 0.31 7 0.12 8 -0.15 9 -0.15 > 4 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 6 10 15 16 20 21 22 rings 6 3 5 7 8 9 11 rings 6 6 13 14 17 18 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 043692C700000001 > 72.7698 > 35.522 > 10 15 18260823847813907560 10050765 1 9510372605019182333 10087517 78 16271939181726958737 10299344 5 14996282517682842697 106641 1 13614513070240484410 10670039 82 18341890750009527913 11315181 36 18411986874883990513 11524674 6 18408042935840748627 12091667 2 18333448751507908551 12107698 1 16056879130533167881 12236239 1 16515686653859316398 12516196 113 16702301248231236640 12838862 33 18341314640249541118 13073987 5 18270402672729004258 13533116 47 17203613644893741318 13685833 64 18410858750732532562 13885169 127 17603865572491240877 13914758 101 16558478512535821426 14170010 4 18272086119626255712 14251764 18 17917714595788343120 14251764 46 17561082506261682622 14856354 85 15791736326092203507 14933364 13 17967533488732718173 15183329 4 18342736303856149202 15419008 47 18333724710861382212 15849732 13 17894912940298630998 18006028 8 18060418010791924128 19141452 34 18272087248643414078 19489759 90 17167581592758668849 21095086 128 15285358427077343019 21150785 3 14418136222886657090 21236236 1 18201159854566201137 21267235 1 18410016529089059352 21792961 116 18187356581211062246 22224240 67 16415474952992375998 23035841 295 14779264224297135025 23402539 116 18060414742485063005 23536379 177 15985108500888436359 23559900 14 18200867508235772296 249057 3 18343584066719642710 28498 318 18410572860455731598 3004659 81 18186518817691147812 328311 84 18335143098071925067 335352 9 18411418431603957758 3545911 37 18409165515098859566 4073 2 18188775071333353882 4325135 7 16845853481631526861 559249 180 18272367615814299335 59755656 215 18334011666247302518 59755656 520 17386001806430689523 6669772 16 18201725016132777679 8209 1 18407759231448092982 > 452.52 23.13 1.35 0.85 7.41 0.09 0.01 -2.09 0.7 0.55 0.01 -0.89 0 1.19 > 994.835 > 239.9 > 2 5 10 $$$$