24892704 -OEChem-04262411123D 53 55 0 0 0 0 0 0 0999 V2000 4.2319 -0.5324 1.1319 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 -0.1936 -0.5650 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 -3.8335 -0.9209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0173 -1.6914 1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 0.2502 2.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2948 -2.6231 -1.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3713 4.4076 -0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5793 3.7904 -0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3770 -1.7326 0.6126 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 -2.7412 0.0433 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9954 -0.4756 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 -2.8313 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1855 0.4946 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0855 -1.7816 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -1.0300 -0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 -1.9830 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -0.1174 0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1173 -3.3954 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6174 1.7955 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3121 0.5525 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9013 2.1408 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9964 -2.4701 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7248 1.1913 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0400 1.9197 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4358 0.0413 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3904 3.4950 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8915 2.7757 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2874 0.8971 -1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0151 2.2645 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3809 -4.3650 -1.8629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7277 5.7810 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5647 -2.5271 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -3.6228 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 -1.5065 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5669 -0.1255 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4994 -2.8744 0.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4903 -1.5020 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9402 -0.8176 1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6199 -4.2494 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8817 -2.6586 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 2.5083 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7253 1.4593 1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1666 2.3374 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -1.0209 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6787 3.8399 -0.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1614 0.4991 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6776 2.9308 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 -4.6917 -2.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0997 -3.5994 -2.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9055 -5.2283 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 6.3797 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4069 6.1077 0.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1869 5.9183 -1.2778 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 15 1 0 0 0 0 1 20 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 18 1 0 0 0 0 3 30 1 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 31 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 14 2 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 19 1 0 0 0 0 15 16 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 23 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 1 0 0 0 0 24 43 1 0 0 0 0 25 28 2 0 0 0 0 25 44 1 0 0 0 0 27 29 2 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 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 24892704 > 1 > 1 194 91 29 173 66 126 137 149 167 180 15 83 181 184 42 93 133 36 152 96 76 109 166 120 95 127 71 82 8 188 165 60 98 195 119 153 48 170 174 45 135 32 101 69 72 157 102 121 196 61 147 40 59 12 160 18 156 88 10 190 192 169 118 161 125 189 116 33 143 28 155 198 145 136 148 110 54 172 175 50 78 39 163 53 191 30 107 94 168 84 158 159 65 2 139 21 164 41 85 16 113 183 79 138 176 177 43 64 186 52 144 67 106 63 193 77 26 92 24 70 197 6 22 154 37 57 17 81 117 51 25 124 34 27 122 4 90 11 68 134 99 171 111 128 140 35 114 3 104 80 46 129 151 73 20 89 62 179 187 112 150 75 185 7 100 31 49 87 130 103 58 132 9 23 97 13 182 56 141 162 108 86 105 131 44 38 47 19 5 115 178 142 55 14 74 123 146 > 39 1 1.2 10 -0.66 11 0.1 12 0.37 13 0.1 14 0.64 15 0.11 16 0.06 17 -0.15 18 0.28 19 -0.15 2 -0.24 20 -0.01 21 0.09 22 0.72 23 -0.15 24 -0.15 25 -0.15 26 0.63 27 -0.15 28 -0.15 29 -0.15 3 -0.56 30 0.28 31 0.28 38 0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.57 7 -0.43 8 -0.57 9 -0.52 > 10 > 9 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 5 2 9 11 13 14 rings 6 11 13 17 19 21 23 rings 6 20 24 25 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017BD52000000001 > 83.5439 > 45.754 > 10050765 1 18409732820466468150 10670039 82 18339361993682410806 11101153 10 18193559101832750142 11315621 246 17630044008225988110 11578080 2 17987536861059809003 12107183 9 18044926871457245186 12403259 118 18337939156832677114 13617811 41 17762885963463209185 13690498 29 18199750413016952922 13726171 33 18410583877047528672 13944108 23 17908143170996733320 14202776 33 18270683198333703454 14347329 18 18412824681818119904 14784336 7 17400927890924298079 14790565 3 18048879593967926961 15183329 4 14979689792921024478 15198563 99 18270671104259621271 15338160 23 18335145318707004555 15575132 122 18339643463921419446 16991971 28 17695622240545417719 17980427 23 18114467863092723359 19053607 189 18194953055091891904 21302155 148 18334583429805898724 24771293 8 18270696329003327619 249057 25 18115848820370852210 2747138 104 17973173004257675914 2838139 119 18411979157386779182 3146122 72 17320683986996892941 376196 1 17758679945789066619 4144715 1 18261125049644201554 550186 72 18266177412578528325 563151 97 18408880746252427191 57724786 102 18262232202123843406 6608658 132 18196930191577978430 6673363 416 17975993269374538276 7808743 9 18409729543305194384 9849439 229 18118693114848761421 > 600.49 17.6 6.62 1.29 29.03 5.46 0.02 11.25 -2.13 -13.73 -2.06 0.58 -0.96 -1.8 > 1248.047 > 342.9 > 2 5 10 $$$$