60575296 -OEChem-05052419143D 52 55 0 0 0 0 0 0 0999 V2000 -3.1965 0.4484 -0.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -2.9059 -1.4323 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1668 -1.1341 2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -1.6188 -0.1591 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4443 -1.4986 0.8598 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -0.3926 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0254 0.4040 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9222 -1.5754 -1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0416 -0.5058 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8266 -2.4381 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5884 -1.9633 -0.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4276 0.6177 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7463 -1.1399 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8723 1.8864 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0758 -0.0764 -1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 -0.4962 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2262 0.7339 -0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9567 0.3863 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4971 -0.3414 0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5481 -0.8064 1.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 2.0411 0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0167 3.0899 -0.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9417 0.9273 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6107 1.8552 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 1.1507 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3659 -1.5321 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 2.6178 -0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 2.2664 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 -0.7821 0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2868 1.1999 0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6308 0.9073 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -1.1991 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 -2.1847 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -0.9411 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9361 0.0787 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 -3.2400 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1833 -2.9097 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5215 0.2053 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9064 -1.4861 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1306 -2.3194 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4902 3.0225 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1322 3.0482 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6974 3.1478 -1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 4.0182 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9197 1.0614 1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0630 2.1466 -2.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6315 0.8948 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9613 -1.7384 -0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7656 -2.4175 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0462 -1.3729 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0046 3.4878 -1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2839 2.8638 0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 20 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 19 2 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 24 2 0 0 0 0 18 20 1 0 0 0 0 18 25 2 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 60575296 > 0.8 > 1 108 79 42 161 54 180 48 165 179 136 146 105 131 10 110 130 125 177 185 182 135 64 164 112 104 127 95 88 97 118 101 69 33 159 142 55 178 34 174 157 86 183 103 91 149 58 100 46 176 152 172 29 87 35 12 65 150 7 171 181 126 30 81 145 167 120 27 53 139 122 147 83 173 28 71 160 94 116 158 134 77 115 11 73 166 66 99 45 113 184 75 133 106 57 60 132 19 186 154 85 169 63 38 76 114 84 31 90 140 24 74 117 138 144 162 14 52 41 49 70 39 96 175 128 32 50 148 59 3 18 151 25 82 121 56 37 93 137 40 123 22 98 15 111 143 13 156 80 9 109 168 20 141 23 61 107 26 67 129 163 72 21 170 102 119 17 51 43 153 44 124 78 68 2 8 155 47 16 62 89 92 36 6 5 4 > 35 1 -0.36 10 0.3 11 0.62 12 0.08 13 0.12 14 -0.14 15 -0.18 16 -0.15 17 0.03 18 0.09 19 -0.14 2 -0.57 20 0.54 21 -0.15 22 0.14 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.66 40 0.37 41 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 51 0.15 52 0.15 6 0.28 9 0.3 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 12 14 16 19 21 23 rings 6 17 18 24 25 27 28 rings 6 4 6 7 8 9 10 rings 6 5 13 15 17 18 20 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039C4E4000000001 > 85.529 > 40.623 > 10 15 18409731772799610787 10673678 19 18343308067251188980 10939801 23 18335703909781220172 11135609 201 18339918333042847084 11724838 91 18187364375975525526 12107183 9 18263066761730797058 12422481 6 17896029966961607628 12596602 18 17894345562671842313 12760667 363 8358265834544799647 13533116 47 17168141192215782250 13782708 43 14490468668924640377 14251764 75 18117566339043202612 14294032 229 17916023640925307799 14461889 52 18334583472787454467 1454969 45 18342173397939182015 14849402 71 18337676437720094049 15183329 4 16988843873897597553 15188451 53 13551467077329297287 15419008 145 18115294580727307328 15475509 35 15792280498448353978 15475509 8 13758082896016899235 15510800 12 12180106667475052264 16760501 71 18334016128749926221 18222031 100 12035734193029397686 18608769 82 18270964669400360219 19377110 9 18333447651611360219 19611394 137 18043826479329187163 19958102 18 10879705439199096977 20028762 73 11963391851360878544 21315764 119 12319740271503526385 21641784 216 16630252407030892089 22061861 79 11383829355469897137 22122407 14 18188500197552617472 22149856 69 18129679521486428163 23559900 14 18126289640358323758 25269216 80 16271633616226236117 2748736 6 18342167830970839877 2838139 119 18201428208143041652 29717793 49 11455893572473879002 3246875 12 18411985788673865763 3472631 163 18271810167966717596 34797466 226 17988372489985946597 3663271 9 18186801370567207969 3680242 22 18335419037273641064 397830 11 17749117711715007715 4073 2 18408893923839293323 4340502 62 17240481420660542066 44249763 50 17345741014329684958 44317340 157 17632019658589540887 5104073 3 18040436594269488619 5219985 13 18201719556907103607 5364581 5 18335145285075675913 550186 72 18410856543331352629 57307002 182 16950851413482934604 5951187 136 18200602518325037396 7808743 9 18341327881042929662 7970288 3 8862678893074623820 960060 61 11815886868972855846 > 548.66 20.56 3 1.29 11.99 0.6 -0.26 10.94 -5.47 -0.47 0.66 -1.67 -0.31 -1.17 > 1192.695 > 297.8 > 2 5 10 $$$$