53316040 -OEChem-04242408243D 65 69 0 1 0 0 0 0 0999 V2000 -1.4643 1.8076 3.1169 F 0 0 0 0 0 0 0 0 0 0 0 0 5.9213 -0.7510 1.3179 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8328 -2.6095 0.1927 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3149 -0.7364 -0.7702 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4498 -1.6420 1.0658 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0933 -2.4330 -1.0126 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 3.0669 0.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 4.8212 0.1926 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5731 -2.2936 -0.8384 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2592 -0.1803 -1.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8700 -0.9550 -2.1617 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -0.3305 -1.1407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8932 -2.6371 -0.4657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8727 -1.7159 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 -1.1120 -1.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5604 -3.1646 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8005 0.7595 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5304 -2.4382 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -4.0482 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1936 0.1861 -2.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -1.9825 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 1.4420 -2.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0184 0.7850 1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7792 1.7330 -0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8570 -2.2765 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -1.9262 1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7569 -1.6026 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8851 1.5831 -0.9871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2149 1.7839 2.0077 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9758 2.7318 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2184 2.4656 -2.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0033 -1.2526 2.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 2.7541 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3301 -1.0905 2.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9036 3.7559 -0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1935 2.7573 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1156 3.6418 -1.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1757 -1.4300 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9164 4.3780 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7732 -1.8445 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 -0.1713 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0391 -3.5328 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2746 -4.0744 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5128 -1.7344 -2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6914 -4.2055 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7399 -4.7784 -0.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2080 -4.2767 0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2182 0.0958 -3.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5438 0.2324 -3.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2492 0.0394 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3967 1.7266 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -2.6798 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -2.0524 1.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5773 0.8107 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 3.4897 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3927 2.3539 -3.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6709 -0.8550 3.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0146 -0.5621 2.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3461 3.5349 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5622 4.4327 -2.0804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7450 5.0953 1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4501 4.3595 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4889 -1.2306 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0435 -2.9032 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -1.5361 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 21 2 0 0 0 0 7 33 1 0 0 0 0 7 39 1 0 0 0 0 8 35 1 0 0 0 0 8 39 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 15 2 0 0 0 0 11 15 1 0 0 0 0 11 20 1 0 0 0 0 11 44 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 22 28 2 0 0 0 0 22 31 1 0 0 0 0 23 29 1 0 0 0 0 23 50 1 0 0 0 0 24 30 2 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 32 2 0 0 0 0 26 53 1 0 0 0 0 27 34 2 0 0 0 0 27 38 1 0 0 0 0 28 33 1 0 0 0 0 28 54 1 0 0 0 0 29 36 2 0 0 0 0 30 36 1 0 0 0 0 30 55 1 0 0 0 0 31 37 2 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 33 35 2 0 0 0 0 34 58 1 0 0 0 0 35 37 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 39 61 1 0 0 0 0 39 62 1 0 0 0 0 40 63 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 M END > 53316040 > 1.4 > 44 230 27 157 133 141 62 37 2 25 214 209 226 130 26 134 81 148 139 167 120 231 182 124 8 135 224 86 73 36 146 169 240 164 95 168 193 96 204 172 91 28 225 111 24 34 138 241 190 219 127 185 67 200 212 57 218 77 29 163 79 92 58 243 222 179 12 203 183 114 239 155 211 48 70 43 210 213 176 102 216 113 247 233 4 145 117 237 156 129 89 9 132 108 244 80 142 94 175 201 196 66 184 187 32 195 116 61 6 242 160 171 126 71 208 228 33 85 137 140 150 221 246 152 56 59 165 188 46 49 194 121 50 199 122 45 98 15 18 119 75 207 76 47 83 192 112 227 234 101 42 13 30 161 125 238 215 31 1 53 177 109 14 78 166 170 205 123 220 52 245 153 186 3 206 93 88 144 143 63 5 173 223 191 55 16 51 115 105 198 11 99 154 232 178 149 131 103 74 19 22 202 38 158 151 181 17 68 87 54 97 180 7 174 10 82 106 64 110 128 107 162 40 104 90 41 189 39 197 72 100 69 60 229 21 65 84 136 235 23 35 118 217 236 159 20 147 > 52 1 -0.19 10 -0.7 11 -0.82 12 0.53 13 -0.04 14 -0.12 15 0.55 16 0.51 17 -0.14 18 -0.14 19 0.14 2 -0.34 20 0.51 21 0.71 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.19 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 1.16 39 0.56 4 -0.34 40 0.28 44 0.4 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.36 8 -0.36 9 -0.52 > 10 > 10 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 4 9 10 11 15 cation 5 7 8 33 35 39 rings 6 17 23 24 29 30 36 rings 6 18 25 26 27 32 34 rings 6 22 28 31 33 35 37 rings 6 9 10 12 13 14 15 rings > 40 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032D89C80000002C > 108.4535 > 50.903 > 10006869 2 18270409424850311719 11578080 2 17048804378734524072 12107698 1 18343017826146357707 12156800 1 17344940488555749600 133893 2 17531543056449411935 14068700 675 18340752828294018847 14400156 162 17547016690252962044 14725015 67 16251378696033675399 14840074 17 18116726118716604820 14955137 171 18335990800257646414 15721738 202 18335423508197485667 17980427 23 18201995487555184645 21033648 29 17631431432717146442 2132832 1 18341039805302729199 25265897 201 17773903950731659108 3493558 16 18196084671842077674 35225 105 17127865986584931392 392239 28 18041548166951122538 469060 322 17750223734787341674 6287921 2 18123170562462035906 > 755.67 9.24 5.93 2.54 1.77 4.36 0.01 -6.7 3.79 0.37 0.41 0.21 1.02 -1.62 > 1662.115 > 407.9 > 2 5 10 $$$$