60564345 -OEChem-03282417563D 52 54 0 0 0 0 0 0 0999 V2000 -1.9118 -0.1910 -1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2516 2.0327 1.6647 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0660 2.3282 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 -1.1238 -0.0477 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1354 0.3124 0.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2604 -3.7996 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4685 -2.6533 -1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4722 -3.5500 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1439 -1.3075 -1.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 -2.2003 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5231 0.1895 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4060 0.8948 0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7811 0.7915 0.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5472 2.2023 1.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9222 2.0991 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8054 2.8045 1.3533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 0.8930 1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2746 0.0223 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6404 -0.4831 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -0.2864 2.2245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7666 -1.2973 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1613 -1.1006 2.1049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5272 -1.6061 0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 0.4884 -2.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5974 1.3700 -3.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1120 3.1703 -2.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2303 -3.8948 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -4.7439 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4579 -2.6398 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 -2.8142 -2.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0822 -4.3523 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5012 -3.5755 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0891 -1.2475 -2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4904 -0.5128 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1721 -2.0246 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1768 -2.2230 0.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6620 0.2597 0.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7401 2.8176 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -0.6480 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9016 2.5684 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9170 3.8223 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7595 0.0997 3.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0595 -1.7053 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7530 -1.3417 2.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4030 -2.2416 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0155 -0.2509 -3.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3943 1.1135 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0950 1.8803 -3.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 0.7570 -3.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2578 3.8857 -2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5739 3.7246 -3.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7340 2.5819 -3.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 25 1 0 0 0 0 3 26 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 17 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 15 16 2 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 60564345 > 1 > 1 2 6 14 21 30 7 17 12 9 23 5 28 24 15 16 18 29 19 8 13 25 31 20 32 26 11 10 4 22 3 27 33 > 32 1 -0.36 10 0.37 11 0.1 12 0.12 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.54 18 0.09 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 0.28 26 0.28 3 -0.56 37 0.15 38 0.15 39 0.37 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.55 9 0.37 > 9.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 6 11 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 4 6 7 8 9 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039C237900000001 > 94.7278 > 40.6 > 10064457 181 17840588424554630488 11578080 2 18189344476089845132 11582403 64 16240881323479062596 12553582 1 17986399888705995950 13149001 5 17831565488487307180 13583140 156 17917151706138634961 13911987 19 18123737914604584608 14468879 13 18045186476043324365 14863182 85 18052280658077689787 15274700 242 16466134615870923234 15664445 248 17749685076804949693 17138139 8 16624586864221048207 1813 80 17677634063073754795 20511986 3 17060330868655756881 20600515 1 16805313431659478317 21285901 2 18041544923897522823 21421861 104 18058750029724064987 23557571 272 17603577521972347541 23598288 3 17203047383319893113 238 59 17908942687347041406 25222932 49 17200801287903765407 469060 322 17756958453401958222 550186 7 17461685564084148156 59755656 520 17771907401188833360 7097593 13 17916884408205260531 7399639 24 18263911297438365872 84936 31 17755316891506221213 > 507.5 7.45 4.08 2.83 3.39 1.87 -2.05 2.3 3.35 -4.47 -1.42 2.13 -1.8 2.4 > 1068.887 > 283.6 > 2 5 10 $$$$