54703756 -OEChem-05092419003D 59 61 0 1 0 0 0 0 0999 V2000 2.3771 -4.3994 -1.9191 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.1707 0.2952 -2.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -0.5351 1.8245 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9802 1.8553 0.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5371 0.7339 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5649 2.7813 0.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2142 -0.2853 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5459 -0.1864 0.5614 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8786 0.4238 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 2.1258 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 1.3891 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2228 3.0919 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7439 -0.1273 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5556 3.7010 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0819 -1.6030 0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9889 -0.3350 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8691 0.0896 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 3.4337 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -2.2714 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2164 -2.2376 1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2847 -0.0551 -1.4525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1594 0.1270 -2.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 -0.4822 0.6855 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9353 -3.5742 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7102 -3.5406 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6252 -0.0129 -2.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8221 0.7602 1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0699 -4.2089 0.7602 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3265 3.0467 1.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3630 0.1389 1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2358 -0.5670 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9065 0.4780 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1092 2.2854 1.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2111 2.3926 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8758 1.1152 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0079 1.2320 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1977 3.0457 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 4.1121 0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5951 3.6447 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2767 4.7292 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9122 3.3513 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3949 2.5310 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6033 4.2666 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3578 -1.7893 -1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9416 -1.7314 2.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 0.3052 -3.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -1.3023 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2782 -0.8033 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8149 -4.0347 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2837 0.7411 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 0.2447 -3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1135 -0.9923 -2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 1.0025 2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7613 0.5833 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4532 -5.2239 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 0.4289 -3.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 3.8501 0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5360 3.3249 1.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2761 2.9210 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 17 1 0 0 0 0 2 56 1 0 0 0 0 3 16 2 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 24 1 0 0 0 0 19 44 1 0 0 0 0 20 25 2 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 46 1 0 0 0 0 23 27 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 25 28 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 54703756 > 1 > 3 123 154 90 153 68 143 97 109 172 181 96 174 73 60 88 110 53 74 118 72 169 128 130 171 156 114 146 48 185 158 163 82 95 183 51 176 115 119 108 142 136 126 166 150 45 177 120 175 117 104 168 84 65 186 99 145 100 131 83 107 66 86 116 151 70 141 31 93 9 170 111 92 36 184 147 182 41 152 91 37 80 59 113 137 57 78 67 138 101 47 180 27 149 167 49 132 58 102 46 19 77 155 178 61 148 42 63 55 157 122 33 11 144 112 103 56 50 52 20 35 164 159 76 38 129 69 32 127 8 133 125 124 43 105 94 13 62 106 12 64 173 30 165 135 29 140 21 44 134 87 54 14 10 85 81 40 28 179 79 16 89 24 15 160 23 22 39 7 98 17 26 25 121 162 18 161 2 71 75 1 139 5 4 34 6 > 34 1 -0.18 10 0.27 11 0.27 12 0.27 13 -0.12 14 0.27 15 -0.14 16 0.62 17 0.08 19 -0.15 2 -0.53 20 -0.15 21 -0.03 22 -0.15 23 0.3 24 0.18 25 -0.15 26 0.14 27 0.28 28 -0.15 29 0.28 3 -0.57 4 -0.56 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.81 55 0.15 56 0.45 6 -0.81 7 -0.47 8 0.55 9 0.27 > 8.2 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 6 15 19 20 24 25 28 rings 6 5 6 9 10 11 12 rings 6 7 13 16 17 21 22 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B68C00000003 > 77.0915 > 40.598 > 10369192 42 18189909779743282316 11421498 54 17988927798928700363 11477941 20 17552097104272867070 1200032 147 16914292574792616505 12160290 23 17399771179170058538 12553582 1 17905885881856147627 12788726 201 17038952737685922526 12930653 34 18264783219228993291 13583140 156 18341344335943433577 13681431 1 18122607389101925058 14790565 3 18338804532186432928 14856354 85 15647886188959380296 15219462 58 18120126972679464465 15664445 248 18055084159547780166 15842332 3 18059273415076876783 17818456 19 17343499999669445377 17980427 26 18411134740719606094 1813 80 17912358723761841918 18915476 22 18334003991377978535 20101258 96 17691119336807490098 20505436 4 17917439765147002103 20739085 24 18056753226471998378 21424621 283 18270679908742682696 21756936 100 18127411378773873232 22182313 1 17023179371828602015 23559900 14 18197505017474422275 3411729 13 18410579465629954411 3729539 64 18334303042210255830 38695281 34 18341611559712279630 4058900 60 18335144223701672040 5081480 168 18118971291232105613 57724786 102 18198628722953910393 59755656 520 18194684993555956772 633830 44 18342181097934711932 6669772 16 18336822104848393430 81228 2 17043422278132659746 9841814 1 18117837690138139018 > 566.13 10.09 5.61 2.01 7.26 2.53 -0.62 -11.61 1.22 -9.87 0.43 1.59 1.22 -0.99 > 1178.812 > 323.4 > 2 5 10 $$$$