2900569 -OEChem-04182422333D 47 49 0 1 0 0 0 0 0999 V2000 -6.9420 -2.9807 0.8070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3118 -0.4364 -0.6699 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3118 1.9848 -0.7437 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 3.7988 0.5493 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8148 2.4649 0.6150 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 0.0031 0.3022 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 2.6565 0.4800 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.7424 -0.1821 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7440 -1.2263 0.3886 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4271 -2.5810 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8102 -2.1966 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5140 -1.0786 -1.1204 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2382 -1.2988 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 0.2422 0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7366 1.5384 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4020 -0.8324 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 1.7521 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 0.6734 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0317 -0.6189 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 0.8944 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -0.2671 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7824 -1.4351 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 0.8202 -0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9148 -0.4323 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1730 -1.5183 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2657 0.7369 -0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4059 -0.4809 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0009 -0.7251 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4203 -3.1103 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9539 -3.2240 -0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3691 -3.0207 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3910 -1.8104 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3238 -0.3460 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3246 -1.4706 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 -1.7405 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8277 -1.9521 1.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2576 0.7853 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7589 -1.8555 -0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 2.7514 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5858 -1.4845 -0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 -1.0131 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1995 -2.2789 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4483 1.7572 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8284 1.5926 -0.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8230 0.4560 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8445 -0.6451 0.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7257 -1.2789 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 15 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 19 2 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 42 1 0 0 0 0 23 26 2 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 2900569 > 0.8 > 1 66 90 111 107 133 127 98 139 65 87 92 13 140 30 131 68 8 109 101 96 145 28 106 124 4 79 129 61 84 54 103 40 74 71 22 16 86 143 9 21 19 77 76 122 56 7 108 95 146 116 144 5 70 47 120 69 118 134 137 17 85 37 2 147 51 125 11 52 20 119 93 115 100 89 53 138 152 58 63 136 94 110 132 27 33 135 49 91 151 75 102 25 55 121 29 60 42 24 112 41 105 123 128 148 149 15 31 48 32 141 150 104 78 34 114 6 117 18 50 67 38 126 82 46 12 97 45 43 35 113 73 44 88 14 26 23 36 10 62 80 3 130 72 142 39 64 59 57 83 99 81 > 33 1 -0.18 12 0.28 13 0.37 14 0.1 15 0.13 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.56 20 0.54 21 0.12 22 -0.15 23 -0.15 24 -0.14 25 0.18 26 -0.15 27 0.14 3 -0.57 37 0.4 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 5 -0.52 6 -0.87 7 0.91 8 -0.55 9 0.28 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 cation 1 6 donor 1 8 donor 5 2 9 10 11 12 rings 6 14 15 16 17 18 19 rings 6 21 22 23 24 25 26 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 002C425900000001 > 95.8383 > 55.903 > 10 15 11527941266185110174 10050765 1 18196932399090811550 10299344 5 18186804651437262735 10411042 1 18340486673761006416 11135609 99 18411702123085051679 11315181 36 18408608050651943307 11524674 6 17275099531513837727 117089 54 18055642707608577294 12166972 35 18187088334850044868 12516196 113 18412824660459249434 12592606 108 18341891905345089783 12616971 3 17774716563076471517 13248334 5 18267302226334080816 13540713 4 18264750156186477460 13673619 4 18334295353105836061 13685833 64 18413107247489604786 13690498 29 18260542290657532765 13782708 43 18260261949562652718 14178184 131 18272369836655906439 14955137 171 18202278104851011088 15183329 4 18113336379854664939 15849732 13 18060416907106460270 15927050 60 17910390920898026756 16728433 281 16590252110479604741 16991971 28 18272097076240620534 18335252 98 18413388714636302378 20028762 73 18202001027589060990 20281389 69 11455885858554859906 20554085 129 11891337595298003580 21033650 10 16588300532890188733 21049683 271 18408609180313576404 21130935 74 18268149941435125203 21150785 3 16298107579362906630 21267235 1 18412263917364676676 21315763 28 18342173384980218701 21781055 127 16343164483626741523 23522609 53 18120407347728835556 23559900 14 18113619027336289425 246663 6 18202848729916421062 24771750 20 18192158299146407380 249999 5 18199462346088960864 2838139 119 9294992553614827115 3004659 81 18113052740040045128 3178227 256 18343587347457874446 335352 9 18411418414535183159 4073 2 17969222399181311195 4107672 100 17531523175452078437 439807 62 18333452019434838326 465052 167 18343022194602559238 484989 97 18261682561672965474 54583773 228 18260839237156054332 5758199 1 10665231440492646199 636775 8 18340495465859923958 8863177 126 18335984271764723939 9962374 69 18059846307536820511 > 519.1 24.46 3.05 0.79 2.38 1.22 0.05 -19.78 2.23 -2.15 -0.79 -0.22 -0.03 1.71 > 1104.174 > 290.8 > 2 5 10 $$$$