2309928 -OEChem-05241306193D 53 56 0 0 0 0 0 0 0999 V2000 -1.8841 -2.9593 1.1582 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.4554 -3.9488 2.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0065 -3.2453 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -1.9601 -1.8161 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6365 -1.3142 -3.4338 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 -1.4555 1.9617 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 0.5995 2.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 -0.1866 0.4018 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4542 1.8426 0.4592 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5900 1.9705 -0.7027 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -1.7582 -2.2768 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.2550 -0.2688 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 0.7314 1.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4832 -2.6023 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1328 1.0832 1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0125 1.7656 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 0.9164 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5433 1.9440 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7068 1.2861 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8713 1.3622 3.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7879 -2.8209 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -2.1116 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7475 2.0434 1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1769 1.8416 2.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6197 1.0551 -1.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7342 3.0724 -1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8922 -2.5392 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4168 -1.8300 -1.9442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7065 -2.0438 -1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 2.1885 -1.9646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8545 3.2015 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0203 1.8301 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7588 2.3104 -1.8403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -1.3408 2.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4055 0.2306 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 1.0449 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4386 1.2109 4.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9531 -3.1963 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6829 -1.9367 -1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7620 2.4291 1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7479 2.0605 3.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 0.2677 -1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9988 3.8745 -1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8820 -2.7146 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -1.4435 -2.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6782 2.2765 -2.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 4.0895 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2685 1.6880 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4105 0.9562 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5470 2.7263 -0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9999 3.0548 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2618 1.4210 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 2.7458 -2.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 6 34 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 35 1 0 0 0 0 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 18 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 18 1 0 0 0 0 17 25 2 0 0 0 0 18 26 2 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 27 1 0 0 0 0 21 38 1 0 0 0 0 22 28 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 30 1 0 0 0 0 25 42 1 0 0 0 0 26 31 1 0 0 0 0 26 43 1 0 0 0 0 27 29 2 0 0 0 0 27 44 1 0 0 0 0 28 29 1 0 0 0 0 28 45 1 0 0 0 0 30 31 2 0 0 0 0 30 46 1 0 0 0 0 31 47 1 0 0 0 0 32 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 M CHG 2 4 -1 11 1 M END > 2309928 > 1 > 1 25 154 13 72 150 146 46 98 112 55 57 130 80 139 97 111 44 77 2 114 51 40 108 89 43 106 54 8 68 91 3 148 49 162 163 126 5 140 104 122 117 37 109 26 92 168 128 145 132 35 121 143 23 29 153 7 71 15 136 28 63 48 87 99 147 115 78 167 110 53 52 85 116 50 144 166 113 14 93 94 133 119 39 64 6 107 33 4 124 11 141 149 83 134 73 138 129 105 74 69 127 10 9 95 131 142 41 34 62 164 160 123 20 118 18 70 103 61 16 66 30 157 27 152 125 76 88 12 151 161 45 19 120 155 38 58 86 100 24 90 22 60 165 59 102 21 67 32 135 84 82 101 65 31 36 47 137 75 96 159 17 156 79 42 158 56 81 > 47 1 1.45 10 -0.84 11 0.91 12 0.51 13 0.41 14 -0.01 15 0.1 16 0.1 17 0.31 18 0.31 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.13 3 -0.65 30 -0.15 31 -0.15 32 0.37 33 0.37 34 0.42 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.52 6 -0.76 7 -0.6 8 -0.62 9 -0.62 > 7 > 14 1 10 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 1 8 acceptor 3 7 9 13 cation 6 14 21 22 27 28 29 rings 6 15 16 19 20 23 24 rings 6 17 18 25 26 30 31 rings 6 8 9 12 13 17 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 00233F2800000001 > 117.2565 > 71.186 > 10721379 63 17769633323263771569 11578080 2 18334869311149925991 11763715 3 16953949948776881715 12156800 1 18040713701185376599 12788726 201 17679291125564452779 13149001 5 18199756855515597123 13383661 66 16266275841628871631 133893 2 18125718989807479185 13615921 28 17485964889469366084 14068700 675 16749297376873781235 14114207 22 17904731442434657050 15163728 17 18260543373475022757 20764821 26 18188770522730748869 20775438 99 17986078930406320047 21857420 4 16529442352072831636 22182313 1 18410012148380835811 23419403 2 18058190443136425627 238 59 17988351603069524604 3027735 51 17199362021938155423 3298306 158 18341313548874323489 3493558 16 17176808706396309607 35225 105 17985247819441905084 4112364 45 14924232573662528485 44802255 64 18192725655799460772 508706 21 18335993063694505022 6669772 16 18266718234865657323 > 629.61 8.19 4.86 3.1 1.34 2.7 -0.07 -7.3 -3.39 1.37 -0.38 -2.58 0.01 3.99 > 1365.466 > 345.8 > 2 5 10 $$$$