53070923 -OEChem-05062401343D 50 53 0 0 0 0 0 0 0999 V2000 3.4980 -1.7129 -0.5074 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -3.2462 -0.9949 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5151 1.9803 1.8213 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5619 -1.9853 0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6057 -2.1153 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8179 -1.4208 1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5571 -1.6607 -0.9696 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1090 -0.0447 -0.4426 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 3.0260 -0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9324 2.6149 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 1.8811 -1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1013 2.0780 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 0.3618 -1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 0.5553 0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1647 4.0817 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5965 2.5021 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 -2.4008 0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8234 3.0222 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5571 1.7801 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 -2.4027 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 -3.1078 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8076 0.7757 0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -3.6176 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9882 1.6400 -1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4870 -0.3460 0.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.4830 -0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6747 0.4939 -1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4959 -2.2496 0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0158 2.1590 -1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 2.1767 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0540 2.3879 0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 2.5098 1.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9649 -0.0813 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9948 0.0239 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2395 0.2149 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 0.2584 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4627 4.5143 -1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0811 4.6709 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 4.2650 -0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2997 3.4147 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8278 3.1319 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3201 3.9075 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -1.9375 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4108 -3.2363 2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4807 0.8661 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0064 -4.1896 -0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7902 2.4253 -2.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 0.3819 -2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -3.2087 0.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 -2.4330 0.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 16 2 0 0 0 0 6 25 1 0 0 0 0 6 28 1 0 0 0 0 7 26 1 0 0 0 0 7 28 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 40 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 27 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 26 27 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 53070923 > 1.2 > 1 90 104 160 98 11 155 85 145 129 127 113 61 66 13 133 39 64 40 135 170 102 157 152 33 53 70 136 58 158 94 59 147 137 36 164 49 120 105 166 67 149 131 171 41 30 95 132 117 24 8 76 121 173 65 47 143 52 125 84 119 92 16 128 3 124 74 148 55 161 111 110 15 56 140 163 114 96 141 72 154 87 151 60 101 112 142 69 100 68 93 38 159 2 115 126 103 108 54 42 82 43 106 83 57 122 99 34 86 10 23 80 62 29 138 71 26 162 4 139 107 168 78 7 89 44 50 25 22 79 130 116 75 153 14 73 91 51 169 63 88 31 37 17 27 118 146 5 123 156 18 6 97 9 21 81 144 165 134 46 20 150 35 167 32 109 45 12 28 77 19 172 48 > 32 1 1.5 10 0.06 13 0.36 14 0.36 16 0.57 17 -0.02 18 0.44 19 -0.14 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.11 24 -0.15 25 0.08 26 0.08 27 -0.15 28 0.56 3 -0.57 4 -0.65 40 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.36 7 -0.36 8 -0.85 9 -0.73 > 7.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 2 17 20 21 23 rings 5 6 7 25 26 28 rings 6 19 22 24 25 26 27 rings 6 8 10 11 12 13 14 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0329CC4B00000001 > 57.5951 > 50.922 > 12100795 323 17688596378095489763 12156800 1 14427642359759847531 12539773 59 17631452268182948827 12553582 1 18050286968523906481 12596599 1 17774179923770880387 13122387 1 18410855473155722395 13402501 40 18120094141712258675 14081887 123 17763731101732082042 14251757 5 16685155167102300390 14725015 67 18260542342624681059 19026451 147 18269254859994573871 19930381 70 18338801233861779635 20764821 26 18336557061540643259 20775530 9 18265337213679534871 21315759 227 18335133185403392039 21315764 21 16304007335666926751 23559900 14 18336532859732668253 238 59 18337110167413308195 35225 105 17763455514828590719 392239 28 18196926679000988666 4280585 95 18119514458745327560 445580 102 18409733954347870703 463206 1 18192999205511509416 508706 21 18040711468177019775 5309563 4 18411982498813326047 6287921 2 18202010927662523971 > 544.62 8.24 5.47 1.54 5.44 0.17 0.16 -2.94 1.31 -2.51 -0.51 0.02 -0.26 0.66 > 1148.986 > 309.2 > 2 5 10 $$$$