56260870 -OEChem-05052403403D 55 57 0 1 0 0 0 0 0999 V2000 -6.5792 0.4854 -0.1019 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -1.2000 1.2066 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2235 -0.8158 -0.0137 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0415 1.5841 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4545 -2.8532 0.3327 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.0331 -2.2596 -1.7383 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7059 0.7380 -0.2037 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0874 1.0695 0.8197 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9392 -2.0731 -0.5023 N 0 3 0 0 0 0 0 0 0 0 0 0 2.2383 0.8469 -0.3105 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8734 1.9173 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5301 3.2640 -1.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 2.0063 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0332 3.0929 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5022 1.0996 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1383 -0.3316 0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4787 -0.8890 0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6703 -0.0963 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5524 -1.9593 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6474 -0.3345 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1274 0.0347 0.6738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7946 -2.4751 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8897 -0.8501 0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9632 -1.9205 -0.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8558 -1.0613 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7670 1.2547 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8633 0.2825 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2237 -0.9375 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1349 1.3788 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6762 1.0019 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8721 -0.1057 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 1.5710 -2.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 2.0457 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0958 3.7126 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3326 3.9575 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4498 1.9078 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0767 2.3450 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 2.8327 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 4.0443 -0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7502 2.0745 1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 0.3389 1.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4245 -1.1670 0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -0.0093 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3529 1.9401 0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 -2.3992 -1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6088 0.4863 1.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8519 -3.3081 -1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7995 -0.4213 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9303 -2.3225 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3599 -2.0135 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2434 2.1239 1.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6077 2.3406 0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7290 1.1548 -2.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1285 1.9389 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2551 0.2246 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 27 1 0 0 0 0 1 30 1 0 0 0 0 2 18 2 0 0 0 0 5 9 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 44 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 20 23 2 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 56260870 > 1.2 > 1 93 63 122 96 71 21 3 90 118 80 102 40 67 48 57 104 19 128 136 85 20 2 61 52 130 115 17 103 47 59 91 58 51 114 41 25 100 78 11 94 14 36 56 64 28 134 55 13 87 101 22 31 83 70 129 9 86 68 126 76 98 79 88 123 72 44 46 109 29 92 37 53 23 39 6 4 5 95 73 30 84 45 66 132 112 107 77 32 106 24 74 26 89 33 82 108 38 7 127 65 120 10 111 119 49 35 34 124 99 43 105 69 42 16 54 137 125 133 60 117 12 110 131 75 27 116 8 135 50 62 15 18 97 113 121 81 > 36 1 1.2 10 0.27 13 0.27 15 0.3 16 0.41 17 -0.14 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.01 28 0.13 29 -0.15 3 -0.65 30 0.11 4 -0.65 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 51 0.15 52 0.15 6 -0.52 7 -0.81 8 -0.73 9 0.91 > 9.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 8 donor 6 17 19 20 22 23 24 rings 6 21 25 26 27 28 29 rings 6 7 10 11 12 13 14 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 035A790600000001 > 70.6887 > 55.927 > 10 15 14979949281722698816 10595046 47 18266744777879694605 10670039 82 15357971235605726207 11135609 99 18060699499022646070 11135926 11 18342173329019498271 11386260 185 18114176471057833284 11621639 179 17242999165392775077 11719270 70 17632580435722157078 11991303 11 15647342982390215067 12166972 35 18413392051177084456 12236239 1 18336265725910059361 12645989 146 18407763629299971172 13533116 47 18340207500733636256 13540713 4 17170416240803680344 1361 4 18123191461409622059 14068700 675 18340489968138105368 15183329 4 18040433265891204626 15419008 91 18267281227785095328 1577012 14 18337394945109352861 15849732 13 18272930505933083774 18603816 31 17131253728561204589 18681886 176 18411694405244611634 20028762 73 18342739607557009598 21033648 29 15068887703578198493 22224240 67 11671772763624390912 22956985 138 13900249647110936204 23522609 53 17841183183548270737 23559900 14 18272642498242700425 249057 3 18335138683161854339 29717793 49 18409449198094961872 3004659 81 18408882941006043584 3103668 31 17751073618305501036 3633792 109 18410013213316635792 4073 2 18114186397058991890 4340502 62 11384109735705018992 437815 12 18333453119278879548 559249 180 18342457049915860507 59682541 35 12103549893056540726 59755656 520 17022621988189785163 6081469 158 18262238799473490510 9689198 14 11386369223182837298 99344 41 18272089361878320630 > 576.95 24.2 3.06 1.24 1.88 0.71 -0.31 -11.82 -3.61 2.31 -1.21 -0.57 0.14 -0.49 > 1208.974 > 326.7 > 2 5 10 $$$$