10276395 -OEChem-04252402153D 53 56 0 0 0 0 0 0 0999 V2000 -1.9564 -2.9764 0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5318 3.6737 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1757 -0.7926 0.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0297 1.4903 -0.5297 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6318 1.9322 1.8058 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5795 1.6238 2.7326 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8791 0.9431 0.5693 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6443 -0.2314 -0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8858 2.1509 0.1723 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6869 -0.6575 -1.1733 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8350 0.1611 -1.4002 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4506 -0.3580 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5704 -1.0714 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2174 -0.9540 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1376 -2.3398 0.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4723 -2.4628 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1951 0.9674 0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -3.0827 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 -2.4005 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 -1.2379 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 -1.9207 -0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3325 -2.2988 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 -1.3395 -1.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 -1.7176 0.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1770 0.5313 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9310 -0.4625 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5741 0.8784 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8972 1.2437 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1030 0.5493 -2.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8232 1.2617 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4262 0.9144 -1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2229 2.3426 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3121 1.6050 1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8780 4.0352 -0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3813 -0.3558 1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3217 1.7420 0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3260 -3.0489 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -4.1591 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6370 -2.0072 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3146 -2.6709 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3976 -0.9743 -2.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3303 -1.6762 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3636 2.9819 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6299 -0.3282 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5740 0.1438 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8584 0.9000 0.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 0.2803 -3.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8629 1.5395 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1469 0.9281 -2.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0933 3.7807 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5800 3.5359 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9794 5.1165 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9015 2.1737 2.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 32 1 0 0 0 0 2 34 1 0 0 0 0 3 26 2 0 0 0 0 4 32 2 0 0 0 0 5 33 1 0 0 0 0 5 53 1 0 0 0 0 6 33 2 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 17 2 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 9 43 1 0 0 0 0 10 20 1 0 0 0 0 10 26 1 0 0 0 0 10 44 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 11 45 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 16 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 27 28 2 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 29 31 1 0 0 0 0 29 47 1 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 10276395 > 1 > 10 112 201 236 115 206 228 32 239 159 211 22 150 169 88 200 162 52 118 62 114 194 131 97 57 235 107 167 101 196 113 220 224 66 166 221 48 214 132 182 151 133 61 155 195 108 241 204 218 173 11 184 67 116 142 197 158 127 146 94 53 190 149 219 175 122 238 9 45 213 139 39 226 8 157 210 209 171 163 93 117 80 120 234 84 168 6 185 123 154 71 27 207 237 152 2 121 205 153 31 191 102 172 134 240 198 231 56 136 64 126 130 104 145 233 26 186 227 41 178 156 60 192 98 181 189 54 79 212 23 140 199 187 96 46 119 203 193 90 85 223 161 59 141 232 103 225 217 129 148 135 106 100 170 4 125 49 180 1 55 230 147 7 177 89 229 83 138 44 40 174 58 183 137 110 124 91 222 82 28 111 143 43 202 109 128 176 179 35 99 50 29 208 86 36 72 38 160 92 33 81 63 47 68 215 20 87 25 42 21 14 24 75 34 12 144 188 105 73 3 164 37 77 5 18 19 216 30 13 15 76 16 17 51 74 165 78 65 70 95 69 > 50 1 -0.17 10 -0.55 11 -0.55 12 -0.15 13 0.23 14 -0.15 15 0.08 16 -0.15 17 0.25 18 -0.15 19 0.08 2 -0.43 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.12 26 0.69 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.78 33 0.63 34 0.28 35 0.15 36 0.27 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 53 0.5 6 -0.57 7 0.03 8 -0.57 9 -0.49 > 10 > 14 1 1 acceptor 1 10 donor 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 9 donor 3 5 6 33 anion 5 7 8 12 13 17 rings 6 12 13 14 15 16 18 rings 6 19 20 21 22 23 24 rings 6 25 27 28 29 30 31 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 15 > 009CCE2B0000000A > 106.3847 > 71.298 > 10280341 67 18411693271146911369 10533779 1 18262513698797580277 10533779 47 14201392755995458448 10625338 131 18334015016627962868 11061554 47 18272089417623211977 11181472 205 18040721377336101838 11421887 45 18339067204487781981 11578821 258 18336549416552448516 11607047 74 10446767293454190682 11973864 47 18335426756152753305 12082328 90 16056615269254825683 12539745 222 11458421328775132375 12838862 33 18259978259195441493 13947947 74 18343586210120028433 14040221 310 18200869695783114935 14394314 77 18041001735099491941 14429380 56 16271932640940074312 14598715 104 18202278143526627650 14767858 380 13901921015989976958 150020 25 17846503638594083104 15328684 2 17749936843519339456 15350500 55 18413389825898455511 15419008 91 17845370111104696618 15439362 3 18335709290906042127 1577012 14 18334576845373477811 16994733 274 18408886252420989242 2026 5 9439409012129956621 20721686 146 18410580569578955532 21130971 5 11458422397874017616 21772523 7 16916487247299681960 21781051 124 11386365920785341426 21781055 127 17967818263388972194 21792938 703 12463272718459223543 22899556 56 12829482603602234127 23522609 53 16951991641896854382 23523787 8 16701729455489462119 23523788 1 12107792857405356681 23576562 1 16987989630445139241 23729417 116 11311786046557662795 24771293 8 18260552200202048197 25242607 90 17179986522877553850 2851757 41 9583227362990959525 306946 40 17703783748323081424 3918712 181 18342171146363813513 393628 179 18272647939713511217 406291 66 10591752170042368621 44802255 64 17775006808603995111 5937810 71 17774731857909135289 6289498 60 17822011982388713445 636775 72 18410013230765620901 636775 8 9583520927534918328 6673363 416 18273777147926534101 > 639.58 35.97 3.87 1.62 11.43 1.53 0.24 45.24 1.32 -11.93 0.5 5.53 0.5 2.43 > 1404.398 > 343.4 > 2 5 10 $$$$