54729568 -OEChem-04232419513D 53 54 0 1 0 0 0 0 0999 V2000 -1.1136 3.9191 -1.7727 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 2.2330 0.4565 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5866 -2.6318 -1.6099 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2505 -0.1284 1.4529 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3151 2.1564 0.5971 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5940 -0.9876 1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 0.9696 -0.7767 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5069 -0.2699 -0.5869 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 -1.2150 -0.1310 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9546 0.6372 0.0555 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9458 -0.5140 -0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6777 0.2437 0.0690 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8492 1.7596 -0.1594 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8152 -2.0316 -0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 0.0839 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1471 -2.7556 -0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1976 -2.1801 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1653 -0.6753 0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9057 2.1675 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2721 2.5506 0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2540 1.5612 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -0.8489 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6521 -1.3483 -0.8173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3986 -2.7888 -1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6695 -0.0507 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9302 -0.1574 0.6804 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6669 0.3014 2.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -0.3952 -1.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5726 0.0825 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -2.4575 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4298 -2.2045 0.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0132 -3.8248 -0.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0366 -2.5855 1.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1981 -2.4902 0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -0.2333 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7599 1.7207 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 1.9013 -2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 3.6175 0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2319 2.4352 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4030 2.1946 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4202 -3.1252 -1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 -0.7158 -1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1243 0.8242 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -3.4515 -0.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4498 -2.8800 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2002 -3.1544 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2087 -1.9792 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2638 -1.2017 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5695 0.2220 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 -0.3102 2.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 1.3421 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1861 0.2548 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8129 0.5984 0.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 41 1 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 25 2 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 35 1 0 0 0 0 9 23 1 0 0 0 0 9 25 1 0 0 0 0 9 47 1 0 0 0 0 10 26 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 54729568 > 1 > 1 39 134 87 50 35 77 140 132 58 76 102 101 16 112 25 24 139 43 123 56 70 79 15 52 124 103 75 49 54 34 99 131 68 106 29 92 44 120 125 53 94 48 89 104 32 83 55 100 84 38 20 71 26 7 107 19 116 73 115 36 121 69 133 5 18 135 74 137 72 127 51 65 60 31 108 119 67 59 130 126 111 96 47 22 46 27 64 78 122 98 95 118 8 28 136 6 66 85 117 14 90 93 138 82 21 10 45 62 109 88 2 4 128 11 105 129 9 41 57 40 113 12 61 30 23 97 37 3 17 63 80 114 13 91 110 33 81 42 86 > 29 1 -0.29 10 -0.99 11 0.14 12 0.3 13 0.28 15 -0.12 16 0.28 17 0.14 18 -0.06 19 0.29 2 -0.43 21 0.71 22 0.57 23 0.36 25 0.57 26 0.33 3 -0.68 35 0.37 4 -0.53 41 0.4 43 0.45 47 0.37 5 -0.57 52 0.36 53 0.36 6 -0.57 7 -0.57 8 -0.73 9 -0.73 > 8.2 > 12 1 10 cation 1 10 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 11 14 15 16 17 18 rings 6 2 11 12 13 15 21 rings > 27 > 5 > 1 > 0 > 0 > 0 > 1 > 20 > 03431B6000000001 > 59.3127 > 60.919 > 10290309 65 18267021644171847966 10319926 262 18267011775075571338 10369192 42 17703510000055865484 10670039 82 18337684079098877812 10675989 125 17040344719243903853 11014199 57 17697028511105079847 11595378 159 18114170905153990690 12166972 35 16226051128128995702 12403259 415 17917706929741062442 12422481 6 18412826902052558216 12553582 1 18334288790833761595 12596602 18 17167858661083278952 14068700 675 17985816258706506663 14341114 328 18260829293953303354 17349148 13 16588028991903444298 17980427 23 18114188566291516726 1813 80 17968377956623215605 19377110 9 18186232931898958930 20600515 1 18338531831848364183 20693207 138 17912382943461882182 21304303 282 16954466440158603117 21859007 373 17319007231193639404 23402539 116 18334011722350961094 23557571 272 18270696311148179422 23559900 14 18198069079924665182 34934 24 18187364269081150713 4325135 7 18408888447264938346 5104073 3 18269280062561778946 59755656 215 18271814459008493358 > 507.36 12.33 3.67 1.43 17.86 1.7 -0.02 -2.44 4.69 -3.64 -1.8 0.33 0.25 0.32 > 1038.962 > 292 > 2 5 10 $$$$