42627746 -OEChem-04252423573D 63 66 0 1 0 0 0 0 0999 V2000 0.0364 3.4558 -0.8479 P 0 0 2 0 0 0 0 0 0 0 0 0 -0.2569 -2.7313 2.0493 P 0 3 0 0 0 0 0 0 0 0 0 0 -2.3326 -0.1301 -0.6978 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 0.7101 0.9969 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4024 2.7198 -0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 2.9306 0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0767 2.4294 -0.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2285 2.3160 2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4957 0.7337 0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -1.6659 0.8684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 4.6634 0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4257 3.8950 -2.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1501 1.2057 -1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5697 -2.4470 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7494 -2.5512 0.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 -2.2312 2.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9741 -3.9625 -2.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1034 -3.8679 1.2061 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6293 -0.1328 -0.2620 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8948 -1.0401 -0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9446 -0.6657 -0.3607 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -3.2000 -1.1679 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7076 1.8905 0.3690 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2059 1.7175 0.5016 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2506 0.4750 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5025 0.6962 -0.5829 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2013 2.1334 0.9024 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7112 2.3100 0.8179 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1379 1.0503 0.0943 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1902 0.0159 0.6767 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4649 2.6511 -0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -0.3732 1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9181 0.2119 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4540 -1.2740 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6480 -2.2380 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 -0.8856 -1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4421 -2.1011 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5257 -1.8117 -2.0728 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8182 -1.8116 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -3.0905 -2.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2525 2.3206 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4555 1.3271 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3799 0.4422 -0.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 1.1833 -1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7752 2.5805 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0395 3.2288 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9887 1.1752 -0.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5898 -0.4115 1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7767 2.1564 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6529 3.7249 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8843 -0.4413 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1922 0.0996 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5749 3.5641 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8983 3.1199 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 -0.1237 -0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -1.5054 0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 0.0401 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8787 -0.4368 -0.6888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2670 -2.9822 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6477 5.3390 0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8043 -4.0681 -1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7180 -1.6563 -2.7774 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -2.1269 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 1 12 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 53 1 0 0 0 0 7 31 1 0 0 0 0 8 28 1 0 0 0 0 8 54 1 0 0 0 0 9 29 1 0 0 0 0 9 55 1 0 0 0 0 10 32 1 0 0 0 0 11 60 1 0 0 0 0 13 33 2 0 0 0 0 14 35 2 0 0 0 0 15 39 2 0 0 0 0 16 63 1 0 0 0 0 17 40 2 0 0 0 0 19 26 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 30 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 33 1 0 0 0 0 21 39 1 0 0 0 0 21 58 1 0 0 0 0 22 35 1 0 0 0 0 22 40 1 0 0 0 0 22 61 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 32 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 34 37 2 0 0 0 0 34 56 1 0 0 0 0 36 38 2 0 0 0 0 36 57 1 0 0 0 0 37 39 1 0 0 0 0 37 59 1 0 0 0 0 38 40 1 0 0 0 0 38 62 1 0 0 0 0 M CHG 1 2 1 M END > 42627746 > 1.2 > 1 46 26 88 20 70 51 99 38 98 92 40 60 36 61 32 76 39 15 100 47 81 94 103 77 82 6 41 23 65 85 59 74 63 22 95 96 84 68 35 50 11 44 13 18 80 29 87 42 43 102 56 12 105 2 78 86 31 34 4 66 21 16 64 37 89 28 55 93 71 54 9 49 58 52 25 48 30 91 8 67 69 90 53 104 5 45 97 62 17 83 101 14 57 3 75 73 72 10 79 19 33 27 7 24 > 12 > 22 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 21 donor 1 22 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 6 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 3 23 24 25 26 rings 5 4 27 28 29 30 rings 6 19 21 33 34 37 39 rings 6 20 22 35 36 38 40 rings > 40 > 8 > 0 > 0 > 0 > 0 > 1 > 9 > 028A72A200000001 > 81.0693 > 111.744 > 11828532 37 17968385644525427419 12623949 98 18201729426947047996 13402501 40 18409447003440546152 1361 2 18272367620034939318 13811026 1 18410851036818496010 140371 6 18337964505086261440 14725015 67 18264479603769847994 15721738 202 17917998265045020890 16067689 134 18047468925493622581 19301679 30 18341899593404991385 19311894 1 17406562403118063242 1979834 28 18271524299032890308 21197605 99 18341612676351243218 21285901 2 18334289851680244724 23559900 14 18335692884942425881 23572383 38 18409728465331810453 24771750 20 17755871066578512357 25222932 49 18041264573817388258 3383291 50 18189609617453128987 404807 14 17696770865023255567 4093350 32 18131636703370198291 4461854 278 18128262379367455390 46194498 28 18272369729185946718 50009960 94 18190723259729894010 513532 50 18408039607172113162 > 717.05 16.06 5.43 1.88 18.18 0.93 0.45 -6.82 -0.61 -3.34 1.17 -1.72 -1.39 3.63 > 1497.974 > 407.7 > 2 5 10 $$$$