54586800 -OEChem-04192417023D 56 61 0 0 0 0 0 0 0999 V2000 6.0574 -2.7029 0.4557 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4353 1.1561 1.0212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 1.2532 0.0159 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9854 -1.1380 -0.0968 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2926 1.6221 -0.0109 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7768 -0.6162 -0.0518 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0680 -0.9124 -0.0464 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -0.3292 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0674 1.0685 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2023 -0.5646 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 0.7958 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4983 -0.0512 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6274 -0.8679 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9326 1.8757 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 1.3265 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 -1.4967 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6291 1.4632 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2152 -0.2219 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 -0.6802 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6419 0.0172 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3284 0.8545 0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7261 -1.5275 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9527 0.6253 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3503 -1.7567 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 0.0367 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -1.4482 -0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2427 2.3715 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3375 0.1703 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3217 0.0948 1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1617 -2.7055 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5074 2.6396 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1958 -3.4325 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5763 1.8761 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7132 0.4009 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6973 0.3254 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3930 0.4784 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5078 -1.9501 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0400 2.9582 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 2.0354 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8043 -1.6323 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6943 1.8782 0.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4036 -2.3779 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3330 1.5101 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9822 -2.7789 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0499 -0.6362 -1.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8342 2.7903 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7898 -1.8900 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8230 0.1127 -2.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7947 -0.0221 2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1583 -3.0423 -0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2730 3.3055 -0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1626 -4.4301 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3277 1.7394 1.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2550 0.5200 -2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2268 0.3858 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4641 0.6579 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 32 1 0 0 0 0 2 17 1 0 0 0 0 2 33 1 0 0 0 0 3 25 2 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 6 40 1 0 0 0 0 7 19 1 0 0 0 0 7 25 1 0 0 0 0 7 47 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 37 1 0 0 0 0 14 15 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 26 2 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 1 0 0 0 0 27 46 1 0 0 0 0 28 34 1 0 0 0 0 28 48 1 0 0 0 0 29 35 2 0 0 0 0 29 49 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 33 2 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 33 53 1 0 0 0 0 34 36 2 0 0 0 0 34 54 1 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 36 56 1 0 0 0 0 M END > 54586800 > 1 > 1 7 11 6 3 15 13 9 5 8 14 4 16 12 2 17 10 > 54 1 -0.28 10 0.36 11 0.36 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.09 19 0.12 2 -0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.69 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.01 33 -0.01 34 -0.15 35 -0.15 36 -0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 -0.55 8 0.31 9 0.31 > 7 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 1 16 26 30 32 rings 5 2 17 27 31 33 rings 6 18 19 21 22 23 24 rings 6 20 28 29 34 35 36 rings 6 4 5 8 9 10 11 rings 6 8 9 12 13 14 15 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0340EDB000000001 > 107.6082 > 66.075 > 10580692 12 18410011023052028464 11672396 167 18266737992259037490 12089408 11 17917711301812086535 12098696 120 17749106686776753139 12144603 126 18130507517327902021 12522641 24 17918268754202439298 12522641 33 17561370590470675127 12559415 135 17060343994756146417 12664476 115 18131067143763061609 12728208 25 18343866615190394539 13617811 41 15719392811775863958 13947934 56 18410571743263633401 14118638 360 15410348671255610447 14251764 46 15574711409218065569 15061470 23 18411417307662981921 15065858 18 18187364329722408571 15247644 1 13551187806357340241 15461852 350 15984821567498922693 15510794 2 18186805798937297187 15554971 5 18131355180847991513 1577012 14 17917424367425878966 15840311 113 18334297565657097812 16728433 110 18334013900379415317 19315958 150 18261114101534647534 19841028 212 18409165498694892714 20105231 36 17895201000621015771 21057603 43 17775564210408929346 21362267 313 17488752172878091625 21781055 127 17489312932952905299 21792934 111 18413383234057189754 22149856 69 18343302548788263872 22164985 6 18410008841150477695 232437 2 18411138022823959279 4073 2 18187368778428352210 439807 62 18342458136252208888 44389302 135 17846212203578684070 45270241 37 18335427902608295484 58083652 198 18411428301977024016 6081469 158 18186802457251923621 6201320 215 17774164475813468689 6691757 9 16630535072784895807 67123 10 18412262852935499733 9663363 56 18409448064862210914 9937071 3 18114184129078681275 > 703.33 43.41 2.61 0.86 74.6 1.08 0.03 -2.44 0.76 -10.05 0 1.03 -0.12 0.04 > 1594.213 > 366.5 > 2 5 10 $$$$