6860057 -OEChem-04262413013D 49 52 0 0 0 0 0 0 0999 V2000 -5.8939 2.5413 -0.1879 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0437 -0.2095 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 -0.8401 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9923 -0.2701 -0.1644 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1709 0.4373 -0.1254 N 0 0 0 0 0 0 0 0 0 0 0 0 8.5685 2.0699 0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2747 0.9059 -0.1816 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3736 0.1726 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 -2.0373 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 -0.3840 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0686 -0.6822 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4525 -1.7821 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9820 1.5886 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3842 -3.3276 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -0.7410 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 -0.4645 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 0.3483 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6862 -0.3653 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9297 -0.5821 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 -0.3055 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7567 0.0090 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2044 0.1984 -0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7058 1.4753 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0574 -0.9049 -0.3806 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0603 1.6487 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4117 -0.7312 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9131 0.5455 0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2924 1.7582 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4024 -0.0715 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2255 -2.5271 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8162 2.2795 0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2073 1.8830 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5952 1.7485 1.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0892 -4.1541 -0.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8105 -3.5356 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 -3.3306 -1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0356 -0.9100 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 -0.4175 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7840 1.4317 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -0.6287 2.5123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6077 -0.1441 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6498 -0.8521 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 0.9088 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6792 -1.9054 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4503 2.6429 0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0758 -1.5902 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9675 0.6807 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5006 2.4738 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6221 -1.1143 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 6860057 > 0.8 > 1 24 10 56 47 30 69 36 15 44 38 26 57 50 41 51 53 45 27 62 22 12 21 66 16 49 61 40 55 67 63 31 46 4 64 42 11 65 32 74 60 28 73 68 13 48 8 71 70 34 35 39 2 5 20 43 14 3 7 29 72 17 59 75 18 19 33 52 25 54 6 9 37 23 58 > 41 1 -0.19 10 -0.09 11 -0.02 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.48 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.42 22 -0.14 23 0.19 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.04 29 0.04 3 0.33 30 0.15 37 0.15 38 0.15 39 0.06 4 -0.65 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.51 6 -0.34 7 -0.34 8 -0.33 9 -0.33 > 6 > 9 1 2 acceptor 1 3 cation 1 4 acceptor 3 5 6 28 cation 3 5 7 29 cation 5 3 8 9 10 12 rings 5 5 6 7 28 29 rings 6 11 15 16 18 19 20 rings 6 22 23 24 25 26 27 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0068AD1900000001 > 93.9216 > 48.175 > 10 15 18040714766310742802 10050765 1 18122907516878736244 10076449 9 12679465287328888962 10165383 225 18409446999219412422 10595046 47 18341329982146892771 106641 1 15430037664544439965 10904742 90 18343582949548572358 11315181 36 18413389818669400113 12643181 29 13470682668371643429 12664476 115 18335696140538380677 13540713 5 16054652503454849067 14118638 360 15769787814289736398 14251764 18 17894909624705125913 14251764 46 18410293622571283143 14849402 71 18408322207087688637 14933364 13 18412825760260910477 15183329 4 17988923332832657785 15198563 99 15123517960747854649 15247644 1 12103846765375788909 15461852 350 18131350847278639919 15690457 1 8070026662142102268 15840311 113 18114184160093252084 15849732 13 17775003500740048588 1754911 235 18131068242414326589 17686467 74 18187645843285525945 18335252 98 18410579483775596843 2026 5 12318918894244475828 20505436 4 18343012298819535902 21033648 29 18264757918046345656 21150785 3 17561366183944615020 21267235 1 9007061262370079434 21792934 111 18342168974439521312 22224240 67 17967249810464366226 23569943 247 12822752492353396941 246663 6 12031791370286242606 24771293 8 17967534550006424157 249057 3 16128370510774844424 335352 9 18412829118835736892 335507 130 18340488963279197279 3633792 109 18272094877264642530 395649 100 18261390118088778459 4073 2 18333454236108059403 5265222 85 18272651243181678591 5758199 1 18113616781131690891 59682541 35 17676491653101733369 6081469 158 16988846069037238232 636775 72 18187365407316978557 6691757 9 15864075390658563225 67123 10 18411418427625507743 > 558.76 29.97 2.12 0.88 3.7 0.49 -0.18 -16.96 2.81 1.13 0.07 -0.48 0.13 0.13 > 1226.008 > 307.6 > 2 5 10 $$$$