654407 -OEChem-05062415543D 59 62 0 1 0 0 0 0 0999 V2000 2.3191 -0.4243 -1.5140 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -2.3115 -0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6371 -5.0501 0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9779 0.6157 -2.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -1.7590 -1.9939 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 2.2945 -1.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0020 1.4624 1.5332 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0696 1.7235 -0.0639 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -0.5265 -0.2940 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.4056 2.1086 -1.1781 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -2.8182 -0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1144 -1.7271 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 0.7006 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2326 -4.0701 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7154 0.9886 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9636 -3.2925 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9673 -4.5395 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7257 0.1422 -0.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6861 0.5113 0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 1.8499 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0930 0.8113 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4267 1.6126 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9430 1.5018 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -0.7870 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1087 0.3172 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7597 1.9225 -0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0508 1.9481 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6844 -0.3406 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9215 1.0269 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7672 1.4260 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4428 0.6253 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1839 2.8738 1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0495 1.1836 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5863 -3.0750 -1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1378 -2.0845 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7354 -1.4776 1.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9566 0.6156 1.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3229 1.5603 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 -4.5061 0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1126 -3.8513 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6239 -3.5169 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9680 -2.8631 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5947 -5.3165 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3494 -4.3226 1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -0.1097 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 2.6891 -1.9681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2837 2.2359 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4111 -1.8553 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8743 -0.3090 2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0169 2.5461 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1765 3.0234 0.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 -1.0630 1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 0.2079 1.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3569 3.3480 2.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0892 3.0407 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3556 3.3299 0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9302 1.5715 1.8389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0282 1.5204 0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 0.0887 0.7927 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 9 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 16 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 6 20 2 0 0 0 0 7 29 1 0 0 0 0 7 32 1 0 0 0 0 8 30 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 10 46 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 24 28 2 0 0 0 0 24 48 1 0 0 0 0 25 31 2 0 0 0 0 25 49 1 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 30 31 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 654407 > 1 > 1 145 156 189 100 182 106 200 196 211 65 209 47 61 246 63 160 208 215 218 33 225 44 66 107 110 94 8 181 240 86 114 130 152 85 146 153 55 212 247 137 232 222 98 24 144 197 22 178 13 195 83 185 112 43 166 201 220 80 216 135 230 171 157 104 11 192 25 59 207 88 214 38 127 186 175 163 174 193 15 138 210 238 105 89 93 78 81 57 179 165 143 10 237 53 194 169 73 158 183 243 48 234 109 115 236 30 131 231 142 224 64 147 203 35 29 54 72 119 177 28 187 92 155 32 241 84 74 154 36 227 16 79 164 62 204 136 184 14 139 125 221 87 60 170 180 121 82 77 34 75 41 173 90 27 219 229 245 151 101 45 161 190 213 239 172 71 116 18 223 128 162 5 50 226 31 124 96 167 42 159 244 120 123 198 58 141 68 140 23 132 70 202 149 20 199 242 133 69 76 9 46 4 95 111 191 97 117 150 40 91 67 21 6 37 168 134 12 113 26 56 148 108 206 99 228 126 3 129 17 122 205 39 52 235 51 118 19 102 233 2 7 217 49 188 176 103 > 42 1 1.45 10 -0.55 11 0.28 12 0.36 13 0.49 14 0.28 15 -0.12 16 0.28 17 0.28 18 -0.01 19 -0.18 2 -0.56 20 0.62 21 0.03 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 0.08 31 -0.15 32 0.28 33 0.28 4 -0.65 45 0.15 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.36 8 -0.36 9 -0.85 > 9.2 > 12 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 10 15 19 20 21 22 rings 6 18 23 24 27 28 29 rings 6 2 3 11 14 16 17 rings 6 21 22 25 26 30 31 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0009FC4700000001 > 96.0862 > 60.954 > 10 15 18260544542117681632 10074138 170 18190732223352579594 11136131 41 18187920630550661035 11578080 2 17560256811478713414 11719270 70 18261397711157395213 12107183 9 18335972075033575866 12160290 23 17976858506946189562 12166972 35 10953756503657811639 12202916 173 17821730533961560417 12422481 6 17749112157868580446 12597179 24 18201722864327040878 12925494 130 17985255516324513008 13540713 5 17752773708484814788 140371 6 17614562970452966334 15338160 23 18123745624666668092 16114785 44 17700677726606030470 16728300 4 17170652408259569120 16994733 274 16773513291562125745 17980427 23 18265611160280449732 19319366 153 18270676459772758175 1979834 28 18115605742037341621 20197701 30 18334859381280612986 20642791 13 18269554016977199782 21033648 29 18336541630224951572 21344244 181 17845106077447681711 21521721 280 18343304738941815265 22149856 69 18118709651195525001 22224240 67 18412824681612507969 22956985 138 16881594043654388882 23559900 14 17679880205988301783 255183 313 18334007315534751919 38695281 34 18408887304682390027 4066623 53 17765425840336199447 4340502 62 18341334409419476557 4403749 210 18336540616580332769 5104073 3 18195788865371942256 513202 73 10665211641047106360 6669772 16 18342740680628797270 7399639 24 18189333459873121437 > 631.93 16.51 4.72 1.54 0.76 8.2 -0.43 -17.12 7.59 1.28 0.36 -0.94 -0.49 1.57 > 1341.878 > 352.7 > 2 5 10 $$$$