56642846 -OEChem-03292402023D 56 59 0 0 0 0 0 0 0999 V2000 0.5966 2.2056 0.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 -1.4555 -1.7349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6039 -3.5397 1.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2664 -4.3207 1.4338 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.6129 -5.6336 0.8068 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3991 0.0219 -0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -0.3537 -0.6057 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6911 1.3827 1.2063 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1991 -4.5419 0.8430 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.7465 2.3629 0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7853 -0.1554 -0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 0.9762 0.7795 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8444 0.8187 0.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4567 -0.6068 -0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2854 1.5649 1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -1.8502 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9530 -0.6931 -0.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4893 -1.3759 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0996 1.2453 1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7943 -1.7793 -1.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5683 -1.2915 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -3.0057 0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1945 -0.2557 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2682 0.7114 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5992 -3.4560 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3221 -2.8972 -0.8234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6760 -1.2176 -2.6633 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4461 2.9511 -0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8872 3.2177 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5083 4.3236 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6168 2.3604 0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8640 3.3913 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8592 4.5722 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9676 2.6089 1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5888 3.7149 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 0.1719 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5462 2.2993 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6874 0.7686 1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9153 -1.4473 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0829 -1.8261 0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1753 1.9988 1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1985 -0.4552 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 -0.6689 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2367 1.0506 0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3153 -3.2534 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6151 -0.8494 -2.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2012 -0.3806 -3.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9104 -1.9841 -3.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 5.0221 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1564 1.4877 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 4.3130 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2007 2.6160 -1.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 3.5555 -2.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3419 5.4361 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5364 1.9403 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6404 3.9088 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 18 1 0 0 0 0 7 36 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 10 28 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 13 19 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 20 27 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 49 1 0 0 0 0 31 34 2 0 0 0 0 31 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 35 2 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M CHG 2 4 -1 9 1 M END > 56642846 > 1 > 1 66 85 106 10 28 51 120 118 91 78 96 116 30 27 124 75 114 36 109 64 110 89 57 102 54 47 126 83 122 8 50 108 90 69 113 107 119 40 111 76 88 86 74 21 39 121 32 37 117 112 99 123 12 79 72 56 34 58 35 71 115 44 103 105 41 67 17 94 125 31 73 18 23 127 65 25 2 97 19 101 24 6 84 70 49 62 98 59 82 93 42 92 29 104 77 100 55 11 7 53 68 16 33 45 14 87 95 48 52 61 43 60 46 26 63 80 22 38 3 9 20 15 4 5 13 81 > 48 1 -0.22 10 -0.51 11 0.09 12 0.45 13 0.18 14 0.54 15 0.34 16 0.01 17 -0.15 18 -0.05 19 -0.15 2 -0.57 20 -0.14 21 -0.15 22 0.54 23 -0.15 24 -0.15 25 0.22 26 -0.15 27 0.14 28 0.3 29 0.09 3 -0.57 30 -0.15 31 -0.15 32 0.06 33 -0.15 34 -0.15 35 -0.15 36 0.4 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 49 0.15 5 -0.52 50 0.15 54 0.15 55 0.15 56 0.15 6 -0.1 7 -0.52 8 -0.63 9 0.84 > 7 > 11 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 7 donor 6 11 13 17 19 23 24 rings 6 16 20 21 22 25 26 rings 6 29 30 31 33 34 35 rings 6 6 8 11 12 13 14 rings > 35 > 0 > 0 > 2 > 0 > 0 > 1 > 30 > 03604D1E00000001 > 104.4069 > 55.934 > 10050765 1 18338518655685726520 10074138 170 18265593468697974361 10190206 1 18338503192758430292 10815517 723 18412265073470456625 1100329 8 17907289962700017618 11007060 377 18200867401289201729 11014199 57 18121221145462411577 11136131 41 17971752169257853315 11578080 2 16198993220589965602 11991303 11 18336554819699778364 12293681 4 18266168607937717591 13540713 4 18130786790073112168 14004853 49 18049144584685965721 140371 6 18265610068635861925 14068700 686 18197493146733611288 14866123 147 18411134723307640931 15064986 266 18412830205425584980 15347591 1 18410294732128943536 15361156 5 18199462341186857948 15927050 60 18340201869525303699 16114785 44 18413110537735636623 16993438 75 18272926133165876887 18365409 1 18412260615305577277 19301676 85 17337047992746031078 19319366 153 17979348669002061061 21133410 62 18190727658667377453 21236236 1 18273490182889485780 21360443 126 18412540981858965060 21772528 278 18269562637250882517 23559900 14 17392185618217079455 23845131 108 18191587446183492219 3418910 222 17972319788025672876 4015057 19 17619610824537732015 4058900 60 17909835340518590209 4073 2 18342453743265672840 4403749 210 18261671480779173925 469060 322 17894628120033267397 508706 21 18341888614845791888 5171179 24 17559093583546936592 59520757 100 18335143072660596649 59755656 520 18267016172494276444 6669772 16 18055636114247221694 9658208 31 18267034868628873046 > 666.03 14.64 7.22 1.57 23.11 5.59 0.53 -9.66 -0.63 -16.51 -1.94 -0.85 0.7 1.2 > 1451.157 > 358 > 2 5 10 $$$$