688681 -OEChem-04262410103D 37 40 0 0 0 0 0 0 0999 V2000 -0.6775 0.8069 -0.4696 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2047 -2.6794 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0665 0.3051 1.9893 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4510 -0.3451 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -0.2604 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6925 0.7929 -0.3838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 1.0021 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3705 -0.3604 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 -1.6030 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3103 2.0146 -0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6937 2.1158 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7843 -1.5261 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8366 -0.2288 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7680 -1.3262 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8798 1.1565 -0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1555 -1.1566 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6273 0.0976 0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7117 0.0849 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -0.4356 -1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 0.2159 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8258 -0.3172 -1.7211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 0.0085 -0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 1.6380 2.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7190 2.8942 -0.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 3.0837 -0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3509 -2.4335 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4082 -2.3261 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3368 2.1245 -0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7958 -2.0007 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7881 0.2214 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8466 -0.6894 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6282 0.4684 1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2925 -0.4785 -2.6884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6867 0.1005 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5505 2.2724 2.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 2.0569 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1128 1.6174 3.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 9 2 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 14 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > 688681 > 0.6 > 2 5 4 6 1 3 > 32 1 -0.16 10 -0.15 11 -0.15 12 -0.14 13 0.03 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 0.09 6 0.08 8 0.05 9 0.47 > 2 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 6 1 4 6 8 9 12 rings 6 13 17 19 20 21 22 rings 6 4 5 6 7 10 11 rings 6 5 7 14 15 16 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000A822900000002 > 90.265 > 35.573 > 10 15 17531801472506813316 10366900 7 16805317795267031785 10369192 42 14710334895917983180 10411042 1 17902785259514387810 10906281 52 18338531823901630884 11471102 20 18334290976876662974 11545043 162 16298393482603783025 11578080 2 17843088499491279489 11796584 16 15647051539173724344 12107183 9 17125659210728833074 12166972 35 18340764948728553581 12236239 1 18131631184046630511 12507557 5 18261396675948957697 12670546 56 17989486329461312304 12838862 33 18262216912330394164 13140716 1 18262804102287949866 13402501 40 17676479532503525645 13533116 47 18131631163036309914 13583140 156 17095241444879018907 13862211 1 18335130961095850030 14294032 229 17274272617777216889 14386348 63 17240486905090938681 14573314 32 16081364133412826187 14739800 52 17273685650076564960 15099037 51 18333726940280815030 15196674 1 18262517117000099686 15209294 21 18060145284357471728 15788980 27 17240482524224368206 15961568 22 16486395716062695096 17349148 13 18272089409022162307 17844677 252 15791735208567198548 192875 21 18273496797038998865 19489759 90 16487257668416354327 200 152 18343015597564427917 20028762 73 18272082790889925846 20511986 3 18130776833399923145 20645477 70 18186795864261066846 20739085 24 18189071836467335060 21033648 144 18266167508283568028 21033648 29 17676753353643072229 21033650 10 16915410795155592848 21267235 1 18334014952862511574 21279426 13 17970900073119907094 21641784 216 17822587001600864964 21682296 61 18263645052885406026 21792961 116 17458625563579438310 23184049 59 18335146401349882562 23402539 116 17418089932068304157 23557571 272 16271937033747586993 23559900 14 18268987760547442840 23569917 315 18343022198740583518 23569943 247 17984431737291993190 335352 9 18334856143687427934 345986 75 18268135475594739616 34797466 226 15841553028360404336 34934 24 18263354954009263446 4340502 62 15791724201203990864 474 4 18410296938301898931 5104073 3 18190174771289112968 5265222 85 15430620414803719426 57724786 102 17749681778207523453 67856867 119 17702938274466426113 9981440 41 17120554624975898512 > 455.72 12.36 1.89 1.36 0.36 0.08 0.44 -0.23 -0.79 -1.64 0.21 2.16 -0.42 -1.4 > 1025.293 > 239.6 > 2 5 10 $$$$