5378293 -OEChem-03292409593D 34 35 0 0 0 0 0 0 0999 V2000 -7.1933 0.2361 -0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1984 -0.2402 0.0161 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1016 1.5728 -0.0646 N 0 3 0 0 0 0 0 0 0 0 0 0 1.0921 -1.5690 0.0639 N 0 3 0 0 0 0 0 0 0 0 0 0 -3.1274 -0.5120 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 0.5143 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6813 -0.7789 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6873 0.7794 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7170 0.1588 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -0.1552 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7915 -0.2951 1.2238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8078 0.4821 1.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 -0.4824 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7981 0.2930 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 -0.0426 1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1794 0.2284 1.1988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1748 -0.2298 -1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 0.0392 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8550 -0.0099 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8603 0.0070 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4052 2.6891 -0.1055 C 0 5 0 0 0 0 0 0 0 0 0 0 1.3961 -2.6851 0.1068 C 0 5 0 0 0 0 0 0 0 0 0 0 -1.4442 -1.8379 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4473 1.8379 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2642 -0.3184 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2911 0.6529 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -0.6524 -2.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2740 0.3153 -2.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6877 0.1278 2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7059 0.2059 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -0.2070 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6946 -0.1325 -2.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5077 0.2219 -0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5118 -0.2253 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 33 1 0 0 0 0 2 20 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 21 3 0 0 0 0 4 10 1 0 0 0 0 4 22 3 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 0 0 0 0 7 9 2 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 16 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 M CHG 4 3 1 4 1 21 -1 22 -1 M END > 5378293 > 0.6 > 1 4 8 6 7 2 5 3 > 34 1 -0.53 10 0.13 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 21 -0.37 22 -0.37 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.24 30 0.15 31 0.15 32 0.15 33 0.45 34 0.45 4 0.24 5 0.03 6 0.03 7 -0.18 8 -0.18 9 0.13 > 3 > 4 1 1 donor 1 2 donor 6 5 11 13 15 17 19 rings 6 6 12 14 16 18 20 rings > 22 > 0 > 0 > 2 > 0 > 0 > 1 > 3 > 005210F500000001 > 58.7343 > 20.298 > 10906281 52 18115325413679787945 11089746 13 17703790327701100217 11315181 36 16487256599518149987 11524674 6 18261116300890921179 11646440 116 18272099326639791057 11963148 33 18260263083493237139 12107183 9 15406714665209508551 12166972 35 17168148965647840604 12236239 1 17632858638165590815 12516196 113 18343301483504355937 12788726 201 18187639155425692041 12916748 109 18409450280827653488 13140716 1 18193557989288332648 13533116 47 18114172004871580818 13862211 1 18410008857649721230 14251764 46 17894630361947757015 14294032 229 18044944463195637069 14341114 176 15719111365998559719 14840074 17 18342455945792559943 14933364 13 15430035461062583143 17349148 13 18040158417706205140 17844677 252 15502375616735596422 19141452 34 17561079254153749606 19489759 90 16343706538875523691 21033648 29 11311772809546946971 21236236 1 18340770343212947121 21641784 216 18041574545823467940 22956985 138 17680979696506161090 23035841 295 14562526292916627921 23402539 116 18342172297398775991 23536379 177 15913333485101168102 23559900 14 18041840739464592632 23569914 152 16976167338010519285 23569943 247 17843982342136128414 26918003 58 17821449071220930809 29717793 49 17967817133358717630 300161 21 17989202630060638383 314173 85 18343306976351049457 34797466 226 15574721283453445622 3545911 37 18410293618941252963 4072396 5 18261384551245985042 4073 2 17417527033702242758 4325135 7 16917349242692399380 465052 167 17385726902721818666 542803 24 17095240328271859119 5486654 2 18408326596285386407 59755656 215 18411140199855452846 59755656 520 18059849588670593927 > 431.05 16.8 1.59 1.16 0.1 0.01 0 -0.01 0.01 -0.01 0 0 0 0 > 918.664 > 237.5 > 2 5 10 $$$$