2548574 -OEChem-04262414103D 40 42 0 0 0 0 0 0 0999 V2000 4.5166 -0.2088 1.1746 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 0.8145 2.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9166 -1.5856 1.4040 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9343 0.2571 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7144 -2.3685 -0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1846 1.5472 0.0270 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.2624 2.4421 0.5955 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0728 0.2962 -0.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 -0.1765 0.2522 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9297 1.4536 0.1693 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7299 -0.5407 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8939 1.7286 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2149 0.4418 -2.5791 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9371 1.7292 -2.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 -0.1989 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 -1.3462 0.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0522 0.9558 1.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7759 -1.3386 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6743 0.9633 0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0362 -0.1839 0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 -1.2442 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 -0.9662 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5438 -1.7659 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 0.2579 -0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7041 -0.9632 -0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0224 -1.3459 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6616 -1.0029 -1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7008 2.3345 -0.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9345 2.1226 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1325 0.5769 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 0.1066 -3.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9746 1.6871 -2.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 2.6135 -2.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7061 -2.2615 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 1.8582 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3701 -2.2714 -0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1096 1.8697 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8253 0.6944 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 -2.7903 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7205 -1.2461 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 38 1 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 40 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 2548574 > 0.8 > 1 16 7 14 5 3 15 13 17 22 21 20 2 6 4 11 19 8 18 12 9 10 > 30 1 1.45 10 0.96 11 0.36 12 0.36 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 0.12 21 0.71 22 0.05 23 -0.15 24 0.22 25 -0.15 3 -0.65 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.28 40 0.15 5 -0.57 6 -0.52 7 -0.52 8 -0.85 9 -0.55 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 9 donor 5 4 22 23 24 25 rings 5 8 11 12 13 14 rings 6 15 16 17 18 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0026E35E00000001 > 50.0099 > 55.934 > 10378564 45 17703795790830772934 10554248 39 18262502711711795351 10638233 991 18040438827958606429 10675989 125 17314806289681068692 11475781 23 17417809487525295593 11578080 2 15647638755624165984 11796584 16 17275098457392068278 11954058 11 11743301488660007228 12236239 1 18114178640448106019 12596602 18 16950005829360213561 12616971 3 17240750809641596354 12730499 353 14634867535891470488 13533116 47 15719662187549782912 13955234 65 16226033475923945680 14211702 104 10807932691424041309 14251740 57 9438862564068523404 14251764 75 15866632953336323484 14294032 229 18192999218792842632 14528608 73 18335140937903549486 14573314 32 17131839763040616353 14790565 3 18408606950565542801 14840074 17 17530973500878507301 15183329 4 18272937115639877657 15188451 53 9439405683872400981 15238133 3 18409725166744127642 17349148 13 10735882793497333298 1768 85 15141539071816420598 17844677 252 18271524311922794505 18222031 100 10231760015303390986 20281389 69 18410003313527573841 20567600 75 16200437961546601241 20645477 70 15769783476715470470 21279426 13 17917430891269873051 21298829 104 17968947516980147244 21315764 119 18270695194509677270 22061861 79 15913332385753103437 2215653 11 16845578607987810749 22224240 67 15646774479882342657 2303208 19 17274829098855534535 23081809 10 18261386767512556011 23522609 53 18261409831555825765 23559900 14 16845289483595452107 23569914 152 15477347219306073469 239999 70 17203327849596369802 249057 3 17022900151910532994 29717793 49 15626226805601224065 3004659 81 18410856530351056670 34797466 226 17131549556463990955 465052 167 12103577393990606492 5104073 3 16660645214846269616 531348 171 13110694800800602561 542803 24 17894344484423969651 59755656 215 17846500292740459791 7062679 6 18410575068153376113 8988823 20 14189574139851777970 960060 61 17131564920158055884 > 468.18 17.25 2.01 1.73 17.48 0.32 0.5 6.62 2.57 1.14 0.18 -3.6 0.44 -2.51 > 997.724 > 261.2 > 2 5 10 $$$$