70454721 -OEChem-04262418413D 53 56 0 1 0 0 0 0 0999 V2000 -5.6638 2.1589 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5826 -0.4630 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7939 0.4624 -0.6573 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 -0.1512 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 0.1588 1.1482 N 0 0 2 0 0 0 0 0 0 0 0 0 6.0668 -0.2963 -1.1281 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5758 2.0036 -0.5029 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3208 -0.8001 1.0866 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1673 0.6184 -0.1149 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 -1.7388 -0.1888 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4035 -3.3315 -0.1198 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2064 0.5986 -0.2776 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9517 1.3342 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3560 -0.9321 -0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4834 1.2441 -0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -1.0974 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3340 -0.4396 -0.1833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 1.1682 2.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6323 -1.0194 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4826 0.3482 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9605 -0.9724 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9965 -1.9740 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4175 1.3779 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3379 -1.2430 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7889 1.1170 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2499 -0.1948 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1535 2.6788 -1.0597 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1437 -0.6154 1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2362 2.3890 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9964 1.0669 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 -1.2963 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -1.6013 -1.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9006 1.8468 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 1.6765 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8138 -0.9274 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -2.1394 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4303 2.2234 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5757 2.1117 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 -1.3565 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6999 1.5967 1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 1.9839 2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7317 0.7243 3.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3591 -1.8204 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0745 2.4115 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 -2.2576 0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 -3.5992 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6580 -4.0129 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8427 3.4980 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6954 1.9068 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3294 3.0692 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2125 -0.8190 1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0199 0.3028 2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6781 -1.4577 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 27 1 0 0 0 0 2 26 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 6 12 1 0 0 0 0 6 19 2 0 0 0 0 7 12 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 17 2 0 0 0 0 9 20 1 0 0 0 0 10 17 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 70454721 > 0.8 > 1 59 45 51 68 83 74 94 25 102 37 58 65 5 84 67 40 36 62 66 14 6 93 81 29 46 98 18 79 73 54 17 64 31 52 86 101 63 23 43 53 69 21 103 70 2 32 20 76 78 99 26 30 48 19 55 96 22 92 39 41 35 85 38 33 71 15 61 82 42 4 91 97 24 75 60 16 87 27 49 100 80 95 90 57 9 34 47 89 44 10 56 8 50 13 77 11 3 88 7 12 28 72 > 35 1 -0.36 10 -0.62 11 -0.9 12 1.06 13 0.27 14 0.27 15 0.37 16 0.37 17 0.72 18 0.27 19 0.44 2 -0.36 20 0.31 22 0.41 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.81 37 0.36 38 0.36 39 0.4 4 -0.84 43 0.06 44 0.15 45 0.15 46 0.4 47 0.4 5 -0.53 6 -0.7 7 -0.99 8 -0.46 9 -0.62 > 5.8 > 12 1 1 acceptor 1 11 donor 1 2 acceptor 1 3 cation 1 7 cation 1 7 donor 1 8 donor 4 4 9 10 17 cation 5 5 6 8 12 19 rings 6 20 21 23 24 25 26 rings 6 3 4 13 14 15 16 rings 6 9 10 17 20 21 22 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 04330DC100000001 > 129.6452 > 60.971 > 10 15 18334862752739983689 10299344 5 17676209061507287858 10319926 262 18410288159415315027 10411042 1 17977950417458161087 10554248 39 18261664905362832766 10835480 77 18202275931692946776 11315181 36 17095531708155408229 11524674 6 17847061090736477071 11646440 116 18060144240543463841 11719270 70 18272931592444122582 12107183 9 18262511490930311930 12166972 35 18187089485152655005 12236239 1 17749109988994511364 12403259 415 18343861130612277937 12596602 18 17603305959685594097 12788726 201 17774161180312100657 13402501 40 18344146981675320837 13533116 47 17703515398497564014 13914758 101 16008739200724367743 14251764 18 18186523219415090628 14856354 85 16081378461925093731 15042514 8 18192438696118007067 15131766 46 16156261933705446351 15183329 4 18407758135999369494 15348495 7 18130499847022499330 15927050 60 18410012139464925011 1813 80 16805322193672259246 18608769 82 18339647849616006043 20281389 69 18409450301479771537 21033648 29 18343012311360818616 21130935 74 18060139868541543270 21223535 225 16558474076594657049 21267235 1 18408895039496392870 21279426 13 18268718212183061311 21421861 104 17822843166408912314 21859007 373 18189886530990545765 220451 1 16443067201290839778 23081809 10 17603589638059206988 23402539 116 18343015601564048389 23522609 53 17386873654426294132 23559900 14 18201718444393931080 2838139 119 17489583433496571505 3004659 81 18334862719219060860 335352 9 18411703205073295383 3383291 50 18335422404744779731 34797466 226 17917443059297611316 3545911 37 18343588438305363950 4073 2 17969508285284652410 4093350 32 16701751440361289919 4214541 1 18411420626305813532 5104073 3 18262807242499777059 5385378 56 18267872683388526067 559249 180 18407758123088230099 59755656 215 18342179925709184182 59755656 520 17385443250128468355 7226269 152 18202003218243388921 9981440 41 18409735054076198923 9995097 60 18344148085719240998 > 519.66 20.1 2.32 1.09 4.09 0.21 -0.44 -4.66 -3.89 -2.56 0.33 1 -0.22 1.32 > 1122.815 > 282.8 > 2 5 10 $$$$