70458368 -OEChem-04242423383D 63 65 0 0 0 0 0 0 0999 V2000 -1.3281 3.2636 -1.6386 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4324 -2.2006 0.7583 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1557 3.2940 -3.0829 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1101 4.2967 -0.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9452 1.2686 3.0821 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0103 -2.9849 0.1531 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1522 -1.0963 0.2229 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1749 2.3741 1.1479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -1.9458 1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3757 -3.3966 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8183 -0.7146 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1889 -2.2137 -0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2280 -4.1336 0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 -3.8837 0.4913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7261 -3.5809 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1392 -0.1060 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2333 -3.3231 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7437 0.2094 -1.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5191 0.5655 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6457 -2.1127 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -0.7791 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 1.1963 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5032 1.5525 1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1077 1.8677 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8869 0.1829 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -0.4950 -1.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 1.7124 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3516 1.4285 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1897 0.7506 -2.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2974 3.2596 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 2.2451 2.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 3.4992 3.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 -1.6167 1.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5194 -2.3282 2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8825 -3.8299 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -4.1672 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2681 -0.2245 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8729 0.0017 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 -2.5546 -0.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7825 -1.8948 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4857 -4.4181 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4519 -5.0092 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -4.7820 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5732 -3.0779 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1719 -2.7278 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -4.4390 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 -4.1942 -0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 -3.2022 -2.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -0.2826 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 0.3246 2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1966 1.4444 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 2.0734 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8740 2.6362 0.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 -0.1033 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8701 -1.2128 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9296 0.9405 -3.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 3.2770 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7905 4.1919 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2390 3.1988 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8575 2.4125 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7199 4.3378 2.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0666 3.7206 3.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3629 3.3605 4.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 20 2 0 0 0 0 5 31 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 28 1 0 0 0 0 8 31 1 0 0 0 0 8 57 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 29 2 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 56 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 70458368 > 1.4 > 5 68 99 79 41 4 77 85 12 101 109 112 24 88 95 71 14 108 70 110 106 113 39 100 105 81 107 111 78 29 6 82 20 87 64 40 59 9 74 91 65 46 19 90 35 76 92 98 55 36 96 49 62 45 104 72 114 93 16 61 26 84 89 52 7 75 31 51 69 97 33 63 1 22 21 58 83 44 32 103 37 18 27 2 42 34 56 11 25 50 28 17 86 30 3 80 60 54 102 48 38 53 23 47 10 57 94 13 66 67 43 73 15 8 > 39 1 1.2 10 0.27 11 0.37 12 0.37 13 0.27 16 0.1 17 0.06 18 -0.15 19 -0.15 2 -0.57 20 0.42 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 0.12 29 -0.15 3 -0.65 30 0.11 31 0.57 32 0.06 4 -0.65 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.37 6 -0.81 7 -0.84 8 -0.55 9 0.27 > 11.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 6 16 18 19 22 23 24 rings 6 21 25 26 27 28 29 rings 6 6 7 9 10 11 12 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 04331C0000000005 > 87.1749 > 50.767 > 10256941 240 17682917147583953836 10670039 82 18334018311521396638 10764073 3 10014727506060853853 10842077 115 18047162208529051940 11059048 146 18057896753293427946 11434127 23 17917992789563436356 12156800 1 16695605312549493667 1361 2 17974277725907687173 13761468 95 18411138009242686718 14068700 675 18124593338918932031 14468879 13 17607237667474873213 14932701 244 17988925625918068984 151778 21 17692261733108093187 15322535 138 18190443992492103700 16067690 210 16845021091543273936 16992787 43 18336531760874694855 21796203 349 17608401208279782953 25019877 29 17415574364991331527 376196 1 16740284744865180485 463206 1 17899136301841849724 469060 322 18114753723420362267 50150288 127 17059511637729178115 5252454 2 18194701271370991998 56638632 33 17907852160949279065 6287921 2 18189347766503954702 > 623.97 10.42 6.32 2.5 18.28 1.2 -0.98 -2.05 -0.41 -4.57 0.06 -2.34 -3.34 -0.9 > 1292.665 > 357.3 > 2 5 10 $$$$