25692075 -OEChem-04262420273D 58 61 0 0 0 0 0 0 0999 V2000 -5.6887 1.1953 0.1727 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9115 1.3021 1.2803 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 2.3711 -0.9060 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1767 -0.8670 -2.4285 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.9458 -0.8430 -1.9247 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3231 1.3767 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4488 -1.3715 0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7637 -0.8795 0.7751 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3672 -0.1340 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2232 1.0228 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6864 0.9209 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 -0.2464 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8818 1.7512 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5074 1.6557 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4998 -1.2775 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5553 1.2138 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1354 0.2601 0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8054 -1.0974 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5497 0.4853 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8395 0.5809 2.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4665 0.6964 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8464 -2.0500 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6375 0.0762 1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4776 -0.2668 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1737 -1.6227 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 1.8194 -2.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1757 -0.9707 -1.6642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0036 0.2822 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7219 2.0964 -2.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0821 -1.0644 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7015 -2.3079 0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7622 -0.0031 -0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0012 -2.4903 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0619 -0.1853 -0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6814 -1.4290 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2124 1.7559 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0335 2.0846 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0448 -2.2290 -0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5887 -1.4520 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0942 -0.0093 2.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 0.1647 3.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7112 1.7534 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6204 -3.1118 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1239 -0.7214 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7586 -0.2132 2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5147 0.0496 -0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9734 -2.3576 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2926 0.7354 -2.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 2.2825 -2.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -1.7024 1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9108 3.1734 -3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5840 1.6495 -2.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6603 1.6930 -4.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1827 -3.1433 0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3492 0.9870 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4836 -3.4586 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5928 0.6402 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6933 -1.5708 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 27 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 8 50 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 36 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 37 1 0 0 0 0 15 27 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 28 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 54 1 0 0 0 0 32 34 2 0 0 0 0 32 55 1 0 0 0 0 33 35 2 0 0 0 0 33 56 1 0 0 0 0 34 35 1 0 0 0 0 34 57 1 0 0 0 0 35 58 1 0 0 0 0 M CHG 1 4 -1 M END > 25692075 > 1.2 > 1 25 11 24 19 7 37 49 12 23 3 18 36 39 26 43 42 15 34 30 10 48 33 51 46 44 50 27 8 45 35 22 41 47 31 28 16 14 21 20 32 38 6 29 17 40 5 13 4 9 2 > 48 1 -0.08 10 0.03 11 -0.18 12 0.33 13 0.08 14 -0.15 15 0.03 16 0.08 17 0.04 18 0.23 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.34 24 -0.15 25 -0.15 26 0.28 27 0.91 28 0.57 3 -0.36 30 0.12 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.15 37 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.9 50 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.57 7 -0.57 8 -0.55 9 -0.09 > 11 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 27 anion 5 1 7 12 17 18 rings 6 10 13 14 16 19 20 rings 6 17 18 21 22 24 25 rings 6 30 31 32 33 34 35 rings > 35 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 018807AB00000001 > 113.286 > 61.04 > 10 15 9439400233738133730 10076449 9 16370724825093302653 10165383 225 14490191613416640480 10533779 47 13110975206209384388 11456790 92 15410897383672489003 12539745 222 17632581504910687841 12592606 108 18409448089571321947 12758862 56 17846207878060515059 13383665 225 14852155166924645927 13540713 4 14619134546289548408 13726171 33 11242788381027059615 13811026 1 17917996062027458615 14118638 360 15213289790879015184 15198563 99 16733266725822718764 15320294 125 17632291277338669308 15347590 135 13254803416759344242 15773216 30 16950834791970705482 15840311 113 18335982072926461396 15849732 13 18410290328479300525 1818759 1 18130790053187934530 19315958 150 17988352793482348304 20105231 36 18261396676582636755 2026 5 18271525299723879654 21057603 130 18412821401148745190 22224240 67 13039184810175805696 23569917 315 18269552918610719151 23576562 1 16371583629268174595 249057 3 17240486935097720219 3178227 256 14692568823848693416 3383291 50 17060622204735259335 4353968 344 17489297574460707421 4366758 6 13830131693481614413 439807 62 18342176657666463034 444769 64 17418086629549469055 5028188 123 17022904575594809755 54039377 194 18410294709208552043 57527306 92 10953459635054588218 57527452 28 18273217491052420970 5937810 71 13262662705339042823 6081469 158 18408885114581280782 > 684.82 32.42 2.25 1.88 13.89 0.05 0.79 22.71 3.45 1.88 0.71 1.05 -0.86 -0.9 > 1470.566 > 377.7 > 2 5 10 $$$$