55351754 -OEChem-04232402513D 53 56 0 0 0 0 0 0 0999 V2000 -3.2059 -2.1595 1.1660 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9602 3.7654 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 2.0776 2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2021 -2.3243 0.0883 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1397 -1.1574 0.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 -1.1656 -1.0561 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7989 -0.8345 -0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2616 3.1630 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8368 3.4774 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6489 2.2607 -0.7576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7707 1.9446 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6468 2.3166 1.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9014 1.7076 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1310 3.4002 -1.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3855 2.7910 -1.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0931 1.3030 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7018 2.3539 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3513 1.0368 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8274 -2.9001 0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5180 -2.2283 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2708 -1.0401 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2941 -0.0655 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1593 -0.0008 -0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4569 1.2232 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1066 -0.0938 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0741 -3.9965 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4152 -2.6716 -1.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0121 -4.4149 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3391 -3.7625 -1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9458 -1.1803 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2764 1.2003 3.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6974 -0.4690 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8677 -3.5566 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5044 4.3384 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 3.3617 -2.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2543 1.0569 1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 4.0717 -1.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0540 2.9881 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9386 1.9880 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 3.3019 0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 0.9505 -2.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2716 1.3122 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8581 -1.0310 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 -4.5104 1.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1496 -2.1679 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 -5.2609 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1890 -4.1005 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1522 1.6110 3.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 0.1897 2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5206 1.1205 3.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1476 -4.3699 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2239 -3.5535 1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 -3.7129 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 12 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 30 2 0 0 0 0 6 20 1 0 0 0 0 6 21 2 0 0 0 0 7 32 3 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 39 1 0 0 0 0 17 24 1 0 0 0 0 17 40 1 0 0 0 0 18 25 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 27 2 0 0 0 0 21 22 1 0 0 0 0 22 32 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 1 0 0 0 0 26 44 1 0 0 0 0 27 29 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M END > 55351754 > 1 > 1 131 130 58 169 10 110 109 116 86 89 92 85 113 108 161 74 155 66 37 119 12 170 101 120 122 49 157 148 127 20 121 105 17 56 179 67 87 133 9 165 137 98 163 171 60 63 175 90 51 174 59 26 18 71 95 64 160 106 97 84 112 4 62 100 177 125 13 41 33 45 147 135 14 65 25 180 42 16 156 43 104 114 99 176 40 138 91 31 47 61 50 107 103 132 88 136 73 94 77 166 39 139 150 57 55 145 96 30 81 70 27 2 44 118 111 83 134 69 159 144 29 5 142 141 36 72 78 143 93 167 68 168 162 153 8 178 38 75 146 76 22 126 173 140 102 34 151 82 80 172 28 79 158 154 128 35 32 115 152 123 3 23 53 46 19 7 48 24 52 164 117 6 149 54 15 21 11 129 124 > 45 1 -0.08 10 -0.14 11 0.03 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.18 17 -0.15 18 -0.15 19 0.04 2 -0.36 20 0.23 21 0.33 22 0.11 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.63 31 0.28 32 0.49 33 0.28 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.56 8 0.08 9 0.42 > 8 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 1 6 19 20 21 rings 6 10 17 18 23 24 25 rings 6 19 20 26 27 28 29 rings 6 8 11 12 13 14 15 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 034C99CA00000001 > 110.8959 > 45.751 > 12156800 1 17194543768801188575 12422481 6 18265358156462570289 12788726 201 17845671325044555840 13122387 1 17473831623747813038 13402501 40 18413952793337590461 13560911 43 18335421223465054362 14725015 67 18410006598760635255 15001296 14 18261107482958558738 15320467 1 18409166623532997710 15721738 15 16611918402815223391 17627616 140 17685780116743176566 19319366 153 17532074146293227507 20764821 26 15526865447781286882 3027735 51 18268435642000070297 35225 105 17770472289200344474 3680242 22 18339935861136814929 373842 8 18408889533338348035 463206 1 18264491857111252288 469060 322 18266755592575243009 56638632 33 18130212852781309032 6433294 58 18194969766788027948 > 649.53 10.76 6.32 1.55 2.1 2.75 -0.88 3.78 -0.21 1.62 0.54 -0.1 -0.5 -0.2 > 1407.604 > 356.7 > 2 5 10 $$$$