71253448 -OEChem-04242404213D 39 41 0 0 0 0 0 0 0999 V2000 5.0648 -1.9794 -0.1722 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5091 -1.1918 0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2277 0.7565 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1905 0.4372 0.0470 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5024 -0.4468 -1.2071 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -0.7522 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8956 0.3188 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5626 -0.1448 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2809 -0.2907 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 -0.8224 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2239 -0.7053 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 0.5207 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5016 0.5119 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 -0.7850 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 1.7073 -0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 -0.7880 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2923 1.5629 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3477 0.4044 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7153 1.6354 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3039 -1.0368 0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5888 1.3140 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0947 0.0143 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4233 -0.2402 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 -1.3463 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -1.4595 1.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8977 1.0105 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6657 0.9301 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7974 0.4257 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5999 0.5279 -0.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -0.8900 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3070 -0.9377 1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1159 -1.7426 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8460 2.6744 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 -1.6296 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 2.5774 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4259 0.3650 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3013 2.5500 -0.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6869 -2.0544 0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1929 2.1438 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 10 2 0 0 0 0 4 12 1 0 0 0 0 5 23 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 M END > 71253448 > 1 > 1 86 28 58 85 142 27 43 53 10 90 73 30 46 137 8 105 29 76 12 94 3 134 2 22 64 104 45 82 42 54 132 113 97 21 47 9 34 71 144 62 33 31 13 16 117 11 70 17 67 61 120 93 98 4 55 123 15 51 57 6 138 146 108 37 139 65 69 88 26 7 20 18 83 91 111 14 49 39 102 63 118 75 59 36 41 32 131 107 147 95 114 60 40 68 133 19 5 77 44 99 103 126 56 24 129 116 35 127 52 80 25 122 125 101 48 112 100 124 136 109 38 110 78 96 23 79 66 87 128 89 135 106 143 92 72 141 74 50 84 115 81 145 130 140 121 119 > 29 1 -0.08 10 0.44 11 0.04 12 0.23 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.07 23 0.48 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.56 8 0.28 9 0.28 > 7 > 5 1 3 acceptor 1 5 acceptor 5 1 4 10 11 12 rings 6 11 12 14 15 18 19 rings 6 13 16 17 20 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 043F3DC800000001 > 50.429 > 25.444 > 10066227 49 17560247908143469382 10299344 5 17632579340399747627 10595046 47 18270684164442407787 11135609 127 18337391664830830068 11315181 36 18412266134664969657 11409948 35 16081638974042178810 11719270 70 18273213067742891462 12082328 90 18130787820348259437 125118 31 17676213472507617388 13533116 47 16950557732762998314 13673619 4 14620792691354234291 13685833 64 10519988154251479160 14123256 10 17775286057984921601 14251764 18 17989210343188724042 14251764 46 18272369772314532306 14429380 56 18335980947982217916 14729087 3 16515683334450976669 14933364 13 18409451379748359648 15183329 4 18411983533489163744 15247644 1 15626226810365626014 15352257 5 12535348991236159180 15461852 350 18131350826194076735 15510794 2 17894916235066477107 155225 1 15647046042348762847 1577012 14 17917158195158908304 15849732 13 18411139147060503238 15979999 66 18342735239164222329 16120349 18 18409447012236442916 17093844 174 16732708264088749201 1754911 235 18408881833147217189 1818759 1 15698000756289564991 20157964 124 18411142416406600642 20554085 129 16515678961768562448 21095086 128 15841554071778799758 21150785 3 18131632287658066137 21267235 1 13110964227655836203 21315763 28 18412827958762017688 22224240 67 17458345247563415890 23081809 10 17417818283628691946 232437 2 17846778525713421623 23559900 14 18339918320917769993 246663 6 14692572130641142887 3178227 256 8718827583499150392 328311 84 11384117436074478450 33532 11 11383839247149124220 335352 9 18412272719203515638 395649 100 18261955249901254531 4073 2 17968666016127949226 4325135 7 18342458148941808511 45377200 153 15697994188894427055 54039377 194 17917145100974818983 5758199 1 17312822671270530275 5937810 71 18262233306321517701 636775 8 17489868276555661807 67123 10 18410292523829925175 68570916 9 8862354532215732763 9953998 17 9943803396820939509 > 455.48 33.22 1.56 0.85 15.67 0.13 0.03 3.76 10.38 -1.78 0.07 0.97 -0.02 -0.2 > 960.405 > 255.6 > 2 5 10 $$$$