70328592 -OEChem-05072408273D 56 59 0 1 0 0 0 0 0999 V2000 2.2851 -1.1055 3.1167 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7926 0.0846 -0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4145 2.8012 0.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8463 1.6367 -0.3854 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0838 -1.0236 0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3891 -2.8758 -0.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7497 -2.6258 -0.7188 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 0.4988 -0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5420 -0.0605 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7810 0.9409 -1.3215 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8033 -0.5350 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5533 -0.5238 2.0432 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5686 -1.5467 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 2.1071 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5757 -0.2569 -1.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -1.5521 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0195 1.6883 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8575 -0.4494 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5518 0.4926 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4390 -0.7055 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6612 -1.3069 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 0.6744 0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6090 -3.3384 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7877 -0.4916 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4999 1.4654 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7158 0.8815 -0.2964 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8453 0.0264 1.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1282 3.3170 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6228 1.7827 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 1.3733 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.9139 0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 0.6914 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2054 1.3193 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2145 -0.0693 -1.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3040 -1.4071 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0001 0.3373 2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1727 -1.7821 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -2.4895 1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1491 2.6893 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8452 2.8004 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -0.9793 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5702 2.4100 0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8847 -0.4249 3.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3950 -1.3211 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3927 1.0875 0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 -4.4001 -0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7484 -0.9314 -0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7735 -0.4809 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0111 -0.5521 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8713 1.0279 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 4.3936 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 3.1966 -0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7587 2.8940 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4843 2.4157 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0353 2.2639 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9856 0.8086 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 43 1 0 0 0 0 2 19 1 0 0 0 0 2 27 1 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 22 25 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 70328592 > 0.8 > 1 128 101 59 81 70 32 56 15 50 125 64 29 55 102 33 58 116 25 111 39 51 79 139 109 113 65 115 52 22 36 9 60 24 77 122 2 132 10 13 96 43 107 49 12 28 124 110 94 41 86 87 73 4 47 105 26 99 98 23 118 78 14 17 54 136 8 75 20 30 126 40 85 121 74 46 131 21 68 53 100 27 19 138 92 71 97 82 130 7 89 6 137 63 72 45 44 108 37 76 34 67 11 18 62 83 80 112 133 57 91 3 90 84 5 127 120 95 42 38 123 66 114 103 35 93 69 106 31 129 61 16 104 135 117 134 48 88 119 > 33 1 -0.68 10 0.14 11 0.37 12 0.28 13 0.37 14 0.14 15 -0.29 16 0.41 17 -0.29 18 -0.15 19 0.08 2 -0.36 21 0.31 22 -0.15 23 0.47 24 -0.15 25 0.08 26 0.08 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.36 41 0.15 42 0.15 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.62 7 -0.62 > 6.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 16 cation 3 6 7 23 cation 6 10 14 15 17 18 19 rings 6 20 21 22 24 25 26 rings 6 5 8 9 11 12 13 rings 6 6 7 16 20 21 23 rings > 29 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 0431211000000001 > 123.6478 > 56.002 > 10411042 1 17908422808117974663 10498660 4 18412544314837534429 10670039 82 18412258428865925517 11578080 2 16987702666948786496 11796584 16 18130791179102752198 11828532 37 18269274737160631167 12107183 9 18192427472946151274 12236239 1 18040433317351697174 12788726 201 18117270570489281291 12838862 33 18339068303845824829 13177829 73 18335702724147823164 13782708 43 17131269202426876407 13911987 19 15984831479840518668 13947920 75 18411414012161802533 14739800 52 18266440157482547080 14790565 3 18270411477945601137 14840074 17 18040725744959711069 14955137 171 13551196589306743734 15183329 4 18412269415587441038 15297060 5 18273219677427697073 15328829 1 18041268873527772040 15420108 30 17901946340584454148 15575132 122 18188492368201919869 18608769 82 18272094929057840751 19319366 153 18040713636897952835 20511986 3 18113886174180911516 21033648 29 17417517103716372074 21033650 10 18266486281383686516 21223535 225 15769504119146984241 21756936 100 17967819378872583795 21781055 127 17702383940755204955 23559900 14 18131346427467278137 23569943 247 16879323677271823538 25147074 1 18114166536771798115 3493558 16 18121225535083402092 3610482 184 18042426762187505044 3633792 109 17532067493748172663 38570 142 17968388865840036922 469060 322 16733260257274585141 474 4 17313105293029830350 5283173 99 18272656731838080776 59755656 520 17168146762461278467 6299153 45 18262514785038528138 633830 44 17604155946988407222 6700243 42 17411376442633365343 6823239 73 17988916816460441464 7808743 9 18412263926545422449 9981440 41 18336272296930830779 > 558.39 15.13 3.03 1.6 7 0.07 -0.99 -6.41 1.06 -4.52 0.08 2.08 0.49 -1.56 > 1205.242 > 302.5 > 2 5 10 $$$$