67474888 -OEChem-04242402423D 53 56 0 0 0 0 0 0 0999 V2000 -3.9448 3.2853 0.3323 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4111 2.2984 -0.3262 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 -0.9610 -0.0643 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0932 -0.0082 -0.1053 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -2.1400 -0.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7566 0.2909 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2304 -1.1320 -1.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0185 -0.9678 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2270 0.2876 1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 -1.1837 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8786 -1.3765 0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3434 -1.4090 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4447 0.3520 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2013 -0.2819 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 -2.5366 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4666 -0.7681 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 1.1097 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7197 -3.9650 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1197 0.3914 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1171 0.6715 -1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5662 0.0709 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1131 1.9610 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 1.4475 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4669 0.7506 1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4643 1.0306 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1392 1.0702 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6658 1.7122 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5711 1.1533 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1519 0.4344 1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 -2.0711 -1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0527 -0.3160 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3360 -0.0029 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2011 -1.7087 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 1.2743 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3796 -0.4616 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9324 -2.0925 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.2479 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7497 -0.6803 1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5638 -2.3614 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 -2.7603 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 1.5265 0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4990 -4.3023 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5219 -4.5955 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8303 -4.1317 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6321 0.1352 2.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6055 0.6608 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5123 -0.3884 -0.5196 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9937 0.7785 2.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9872 1.2826 -2.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1882 1.3498 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3822 2.5315 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0452 1.0753 0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6192 1.1863 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 2 27 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 40 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 67474888 > 0.8 > 1 61 55 18 84 27 43 71 65 89 66 50 60 62 64 82 30 49 23 13 70 53 42 54 83 40 33 20 19 57 9 68 67 76 56 2 26 78 32 52 63 5 79 34 4 38 90 28 15 36 74 39 75 3 87 35 21 44 77 7 85 11 22 8 17 41 47 80 37 72 24 88 6 69 81 25 31 59 51 14 46 16 86 48 12 45 73 29 58 10 > 34 1 -0.19 10 0.37 11 0.18 12 -0.18 13 0.1 15 -0.33 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.19 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.81 4 -0.84 40 0.27 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 6 0.27 7 0.27 8 0.27 9 0.37 > 6.2 > 9 1 2 acceptor 1 3 cation 1 4 cation 1 5 cation 1 5 donor 5 5 12 14 15 16 rings 6 13 19 20 24 25 26 rings 6 14 16 17 21 22 23 rings 6 3 4 6 7 9 10 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 040595C800000001 > 75.4509 > 45.766 > 10 15 18187368718377320545 10076449 9 17846779642325771179 10087517 78 18334012791539335828 10411042 1 17905047303220784331 10816530 145 17313384564989076765 10835480 77 18273216387414286562 11315181 36 17822571723969428243 11719270 70 17988923341507748446 11991303 11 16845288410475783428 12236239 1 17530962514415577346 12616971 3 16515409590273292670 12838862 33 18261660499059124501 13668630 136 15123504813610542653 13911987 19 16630527327929836095 14251764 18 17822291309796599922 14931854 50 17987795203458636337 15183329 4 18411703188479254736 15419008 47 17917991715119973592 15461852 350 17988358264706135271 155225 5 18268149760129497145 1577012 14 17967250919077137762 16126227 98 18270408179299753409 16989713 51 17701816815777678207 17980427 23 17822015349679503302 20505436 4 17967526857715125291 21033648 29 17917135196046803546 21150785 3 14476957896366304716 21756936 100 17748828531767506195 21792961 116 17917721184442397690 21859007 373 18130213931287384336 23081809 10 17822008766111660330 23522609 53 17531826735308900260 23559900 14 18201995568600796769 23569914 152 16336971789706273940 3178227 256 13479134597490855188 3411729 13 18261671485580420330 4073 2 18260553346594994618 44249763 50 17774989228996129966 44555599 121 17895481422914143948 445580 37 18410866477426307428 58260988 114 15719967950788651291 59567204 34 18411138043386400073 5969126 39 18128249185681934167 6327066 14 18335135342136279821 6328613 192 18187088403448325452 636775 72 18412823586037827080 8863177 126 7853561397366653612 999808 66 11383828312067300621 > 527.56 23.24 2.9 1.05 23.94 1.24 0.06 -15.11 2.11 -6.76 -0.04 1.67 -0.05 0.61 > 1139.651 > 293 > 2 5 10 $$$$