69520674 -OEChem-05042419533D 78 82 0 0 0 0 0 0 0999 V2000 -1.1715 1.3969 -1.5952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8798 0.2141 3.1695 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7252 -0.8277 -0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7567 -2.3061 1.1615 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2781 -1.8409 -0.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 0.8425 -0.6664 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9404 0.9437 0.4579 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6483 0.6672 1.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.2824 -1.8072 0.3856 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 2.5922 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6555 2.7544 -0.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5870 1.8495 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8651 -0.3920 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5790 2.1717 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8634 -0.1191 0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5384 0.5665 -1.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 0.8618 0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7904 -0.0600 -1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7164 1.1227 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0379 0.5678 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5344 0.6101 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2061 -1.3105 -1.6189 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 0.4884 2.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7459 1.0433 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3049 0.7493 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6941 0.0299 0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3659 -1.8908 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1099 -1.2205 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 1.3628 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9314 0.7656 0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0581 -1.1222 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.7227 -3.1063 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9166 1.5235 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2157 -0.5204 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1817 0.9591 -0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4884 -1.0600 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4723 -0.3191 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 3.2218 -0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1926 -0.9720 -1.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1749 -2.1259 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 -3.4025 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2231 -2.9018 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1063 2.7779 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0568 1.4995 -2.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3385 -0.8337 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5796 -1.1388 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0917 2.6500 0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8505 2.9020 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3248 -1.0488 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3889 0.1789 1.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8577 1.5028 -2.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1053 -0.0439 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6515 0.3760 2.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2256 1.5874 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6351 -1.8441 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3476 1.2249 -1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2384 0.5917 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6468 -2.8649 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 0.2305 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4662 -0.9582 2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4358 -0.1628 1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9351 -1.7057 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9367 -3.0885 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9748 -3.8782 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6471 -3.4233 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4620 -1.1213 1.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9614 1.5349 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2001 4.2139 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3613 -1.1656 -2.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6925 -0.0406 -1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5264 -2.2645 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6885 -3.0456 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 -4.3198 0.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1180 -3.2886 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4684 -3.4839 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0475 -2.6283 -0.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6231 -3.0600 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7657 -3.8232 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 23 2 0 0 0 0 3 37 1 0 0 0 0 3 39 1 0 0 0 0 4 36 1 0 0 0 0 4 41 1 0 0 0 0 5 40 1 0 0 0 0 5 42 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 8 59 1 0 0 0 0 9 28 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 29 2 0 0 0 0 10 38 1 0 0 0 0 11 33 1 0 0 0 0 11 38 2 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 15 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 53 1 0 0 0 0 21 26 1 0 0 0 0 21 54 1 0 0 0 0 22 27 2 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 26 28 2 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 66 1 0 0 0 0 35 37 1 0 0 0 0 35 67 1 0 0 0 0 36 37 2 0 0 0 0 38 68 1 0 0 0 0 39 40 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 41 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 42 76 1 0 0 0 0 42 77 1 0 0 0 0 42 78 1 0 0 0 0 M END > 69520674 > 1.2 > 3 46 52 48 11 58 56 54 15 57 40 12 39 49 23 25 41 55 18 36 29 17 37 21 45 44 31 50 33 16 9 14 26 51 27 43 32 42 30 38 47 1 34 2 22 5 24 28 8 35 20 4 53 7 6 13 10 19 > 51 1 -0.57 10 -0.62 11 -0.62 12 0.27 13 0.27 14 0.37 15 0.37 16 0.41 17 0.11 18 -0.14 19 0.54 2 -0.57 20 -0.14 21 -0.15 22 -0.15 23 0.54 24 -0.14 25 0.11 26 -0.15 27 -0.15 28 0.1 29 0.41 3 -0.36 31 0.37 32 0.37 33 0.31 34 -0.15 35 -0.15 36 0.08 37 0.08 38 0.47 39 0.28 4 -0.36 40 0.28 41 0.28 42 0.28 5 -0.56 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.4 6 -0.81 66 0.15 67 0.15 68 0.15 7 -0.84 8 -0.6 9 -0.84 > 12.2 > 16 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 1 9 cation 3 10 11 38 cation 3 8 10 29 cation 6 10 11 29 30 33 38 rings 6 17 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 30 33 34 35 36 37 rings 6 6 7 12 13 14 15 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0424CD2200000003 > 167.6445 > 81.387 > 10533779 47 14261360120469254396 11374522 79 17489590051935205582 12559415 141 18335148605207371387 12758862 56 15984820498057425155 13150687 139 17967250918381007419 13553643 46 11312058747242871147 14118638 360 15792277230105243893 150020 25 17458341970856783961 15064986 266 18040433275299180393 15247644 1 18343866614763886222 15347590 135 13110964198408606126 15840311 113 17749952279811785765 16728433 110 18130500928896036696 1754911 235 17531237371528134613 1818759 1 18060698385935013415 18365409 1 17168990148669104395 20105231 36 18410294704924452887 2026 5 17988362577106839414 21792934 111 13254802347481104489 21792938 703 17894917365270331115 21895431 317 18340486661039920902 22149856 69 12967131644328327184 232437 2 18409730686510260875 23576562 1 15213595554154221943 24771293 8 12468626194200597159 306946 40 8070028861460835007 3178227 256 16128654189165028829 335352 9 16225767419405430445 3383291 50 15626216948619813853 3711267 37 12613039340382903238 3986486 107 17676488303212125404 44389302 135 16845293834434480750 45377200 153 18115586084811474379 54039377 194 18187643635972691773 5719381 82 17489870431684751582 6126387 218 11887958761916839041 6673363 416 16370724812773001341 9937071 3 17131837560054846422 9980921 7 13406798826721073075 > 805.11 48.7 3.07 1.64 33.76 1.07 0.58 49.1 -11.63 -4.66 -0.65 0.49 0.02 0.9 > 1732.819 > 441.4 > 2 5 10 $$$$