27990728 -OEChem-04232415513D 46 48 0 0 0 0 0 0 0999 V2000 4.3908 -0.0427 1.4122 S 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -0.3705 2.6754 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7246 -0.5530 1.1293 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7987 1.2423 1.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4643 -0.4922 1.7435 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2602 -1.1313 -0.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 -0.5209 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1327 -1.0205 -0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6703 -1.2874 -1.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9691 -0.6373 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8808 -0.7878 -1.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -1.1712 -2.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 -1.6992 -3.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4120 -1.0522 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9686 -0.8733 0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4505 1.7318 1.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 0.0097 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 -2.3061 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6589 -0.1824 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3037 -2.4980 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1711 -1.4363 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9785 1.8760 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3244 1.8905 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8053 2.4984 0.6949 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4972 2.5277 -2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0221 3.1356 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3241 3.1503 -1.5813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6115 -0.4134 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 -0.6967 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4796 -1.3738 -3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -1.4170 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2785 -2.6352 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0641 -0.9179 -3.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3783 -1.8687 -4.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0984 2.0976 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8606 2.0159 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4416 2.1293 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 -3.1453 0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3401 0.6405 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7026 -3.4745 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2452 -1.5858 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2399 1.4279 -1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5305 2.4906 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7675 2.5416 -3.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 3.6185 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 3.6460 -2.3014 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 7 1 0 0 0 0 1 16 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 15 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 31 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 27990728 > 0.8 > 1 87 126 55 121 113 90 70 54 82 11 69 2 95 59 89 130 91 36 9 94 111 30 106 81 72 109 88 38 52 123 57 105 20 96 68 131 108 31 4 48 98 60 34 25 114 50 61 84 97 92 101 53 124 33 120 19 15 44 6 116 112 40 86 7 13 23 117 26 71 85 17 28 10 64 93 73 65 62 127 58 32 8 119 21 12 63 47 51 42 45 102 115 107 100 56 78 5 80 79 37 129 122 39 27 67 75 66 14 16 3 74 76 24 46 22 118 110 132 77 41 29 99 43 18 125 49 128 35 104 83 103 > 40 1 1.2 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.09 15 0.54 16 0.11 17 0.08 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.37 38 0.15 39 0.15 4 -0.17 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.57 6 -0.55 7 -0.01 8 0.12 9 -0.14 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 6 14 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01AB1AC800000001 > 87.2066 > 40.617 > 10165383 225 16971153594815630501 10369192 42 17489022794873865648 11595378 159 18259982652524881378 11759241 127 17988922283900561070 11963148 33 16823341295124749979 12035758 1 18261681368532108041 12107698 1 18335135423856949872 12156800 1 15216346501602158045 12166972 35 16732985361723930699 12422481 6 18342170128472186953 12553582 1 18115608009843533419 12788726 201 17822304456506727260 133893 2 17755894118010075057 13583140 156 18267846316979895666 14081887 123 18337112241771703220 14840074 17 18054504978902170236 14910302 57 18198354965326458102 15961568 22 18338241586865348676 17349148 13 17023190413509362786 17357779 13 18412822487068609013 17980427 23 18129380582740051431 1813 80 18261120715937147337 18769570 83 17967814912813366845 192875 21 17022626372554678582 20600515 1 18335987583447986915 20691752 17 17604158133137582905 20905425 154 17833858318450203357 21304303 282 17392442577852293805 2132832 1 17095522890096998260 23402539 116 18408599275548948099 23419403 2 18193534865670246909 23557571 272 18341063921021863023 23559900 14 18129117627193173734 469060 322 18187378596854965969 57527293 21 18341611542342642866 57527585 21 17845638262455603680 621550 34 17846504703155291494 6287921 2 17632304466608644164 7399639 24 18060420188150387222 81228 2 18120684390551588243 9925002 15 17125911398334011071 > 531.04 9.57 3.27 2.34 3.04 2.65 -1.1 -4.22 4.96 -2.19 -1.35 2.32 -0.32 1.6 > 1141.536 > 293 > 2 5 10 $$$$