51051579 -OEChem-04192417493D 60 63 0 0 0 0 0 0 0999 V2000 1.5012 0.8747 -2.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5752 3.2466 1.3654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 -4.4162 -0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8177 -3.1888 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 2.1225 -0.8361 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9706 -0.0711 -0.9678 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9916 2.0664 -0.5581 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0068 -3.5545 -0.9239 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6887 0.9151 1.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 0.0137 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5487 1.1436 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0800 3.1286 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 0.9487 -1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1392 -1.2626 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6694 2.2476 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 2.7628 -0.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5363 -1.0149 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2436 1.2488 2.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3654 -2.4338 -1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7966 2.4716 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2506 2.7143 -1.8061 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2287 -0.9122 1.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0824 0.2197 2.7047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0254 2.0832 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1311 2.1320 0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 2.3746 -1.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -2.5288 -1.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0149 0.4582 1.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4165 1.7281 -0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8083 -3.7941 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3650 -0.8713 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4254 -1.9983 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 -4.5670 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9921 -4.2874 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 3.3246 -2.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2981 4.0668 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2060 -1.4835 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7750 -1.0613 -2.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7234 -1.9121 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 2.1254 2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1203 2.5185 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 2.9374 -2.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8871 -1.7158 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6207 0.3021 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4381 1.9454 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2648 2.3377 -2.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2131 -1.7889 -1.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7433 1.2194 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0507 0.3688 2.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3950 -1.1473 0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3460 -0.7704 -0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 0.5626 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3916 -1.7598 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4774 -2.1517 2.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4632 -5.4794 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 -4.8517 0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2823 -3.9858 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -4.0922 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0680 -4.4873 1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 -5.1708 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 8 1 0 0 0 0 3 30 1 0 0 0 0 4 32 1 0 0 0 0 4 34 1 0 0 0 0 5 29 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 19 2 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 9 52 1 0 0 0 0 10 11 1 0 0 0 0 10 17 2 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 39 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 27 1 0 0 0 0 20 25 1 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 29 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 51051579 > 1 > 1 207 119 126 81 114 198 214 213 154 182 41 99 133 176 52 169 219 171 44 199 147 155 135 51 202 150 127 31 34 188 68 132 128 195 189 104 215 217 55 163 210 92 157 16 193 80 184 115 148 159 211 158 102 149 143 177 151 178 203 93 85 27 146 196 197 190 192 66 8 40 33 96 56 185 117 125 101 88 174 186 97 110 209 173 116 166 161 153 7 121 141 160 106 216 187 82 122 32 112 26 113 64 164 37 208 194 172 17 218 79 83 162 134 170 59 74 63 109 139 76 175 205 179 29 18 168 35 90 12 138 180 156 61 204 118 105 108 4 201 73 19 137 152 181 60 123 136 5 183 130 107 75 69 47 48 21 140 100 87 191 86 25 144 212 45 6 89 50 77 46 78 58 200 15 54 142 30 57 36 94 111 42 62 72 11 38 165 14 43 2 70 84 49 13 98 67 28 39 20 3 131 10 24 22 9 206 91 95 53 65 23 145 124 120 103 71 167 129 > 43 1 -0.57 10 0.12 11 0.09 12 0.44 13 0.69 14 0.48 15 0.54 16 -0.14 17 -0.15 18 -0.15 19 0.11 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 0.3 29 0.54 3 -0.02 30 -0.04 32 0.28 33 0.18 34 0.28 39 0.15 4 -0.56 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 52 0.37 6 -0.48 7 -0.42 8 -0.41 9 -0.73 > 10 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 8 acceptor 1 9 donor 5 3 8 19 27 30 rings 6 10 11 17 18 22 23 rings 6 16 20 21 24 25 26 rings 6 6 7 10 11 13 15 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030AFC3B00000001 > 76.8071 > 50.774 > 10675989 125 14667800558986124535 10794284 68 17829052358001144136 10864689 126 17975981960482787991 114674 6 18268990878192137124 12422481 6 18413106186632806339 13561361 72 18410013255986798579 14040221 275 18198314383108913378 15475509 84 17834367383997337674 1979834 28 18412267203188978449 20764821 26 18265623267582364191 20775530 9 17543926602214485622 21344244 78 17259029310322998954 23572383 38 18336540509179860789 24941158 1 16557930938629000686 25222932 49 17967522493917329120 354706 109 18122044430980179121 373842 8 18193561288557328931 392239 28 17702927189340288816 437795 96 18408601457925227255 44426695 316 17412491360298912411 50742298 180 17899135198647964627 59444896 2 17534066548096014476 6176135 31 18411707603937776355 86090 222 18340212881747299090 > 650.43 13.5 6.21 2.12 17.92 6.92 0.27 4.8 8.84 3.01 -1.36 -2.29 -0.53 2.92 > 1398.886 > 357.9 > 2 5 10 $$$$