49766530 -OEChem-04162405223D 52 55 0 0 0 0 0 0 0999 V2000 7.1679 3.1215 0.1369 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7648 -5.8332 0.7155 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4166 3.0731 -0.0576 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6783 -0.0712 1.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0104 -1.0720 -2.3049 O 0 5 0 0 0 0 0 0 0 0 0 0 -3.4697 0.4900 -2.2288 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 0.6170 0.2116 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7539 1.5592 0.5816 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7187 0.9279 1.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3810 -0.1811 -1.6688 N 0 3 0 0 0 0 0 0 0 0 0 0 0.4749 1.8575 -0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -0.3363 0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 0.0233 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.5006 0.3617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3450 0.2611 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3304 0.8042 -0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2199 -1.4541 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0693 1.9616 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2747 0.8198 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0592 -1.8458 0.8243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 1.5047 0.8187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5496 -2.4167 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1465 0.9919 0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4617 1.5355 -1.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2285 -3.1999 1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7602 2.2204 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7188 -3.7710 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6983 0.0664 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7045 2.2359 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5582 -4.1626 0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6564 -0.5766 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6181 -1.6508 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2855 2.5904 -0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1232 1.6547 -1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 -0.6235 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0854 -1.2353 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7915 0.0726 -1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3010 2.8182 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 3.3945 -0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1772 -0.4461 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0390 0.4373 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0986 0.2775 -2.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -1.1318 1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8667 1.5012 1.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -2.1317 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1885 1.5387 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8815 -3.4908 1.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9376 2.7591 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -4.5102 -1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0993 -2.5669 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2255 -1.8859 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2999 -1.3581 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 30 1 0 0 0 0 3 18 2 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 10 1 0 0 0 0 6 10 2 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 9 23 2 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 17 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 19 2 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 1 0 0 0 0 20 43 1 0 0 0 0 21 26 2 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 30 2 0 0 0 0 25 47 1 0 0 0 0 26 29 1 0 0 0 0 26 48 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 28 31 2 0 0 0 0 31 32 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 32 52 1 0 0 0 0 M CHG 2 5 -1 10 1 M END > 49766530 > 1 > 1 62 13 46 35 56 53 61 63 36 39 32 3 59 22 48 18 50 9 49 2 29 12 51 52 30 57 19 4 38 20 24 45 37 31 8 43 47 58 26 42 25 27 16 28 54 11 55 21 44 17 41 60 6 40 14 5 34 33 15 23 10 7 > 40 1 -0.18 10 0.96 11 0.27 12 0.27 13 0.56 14 0.3 15 0.3 16 -0.14 17 -0.14 18 0.72 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.2 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.08 29 0.18 3 -0.57 30 0.18 31 -0.04 32 0.18 4 -0.02 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 6 -0.52 7 -0.81 8 -0.66 9 -0.41 > 7.2 > 10 1 3 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 cation 1 9 acceptor 5 4 9 23 28 31 rings 6 16 19 21 24 26 29 rings 6 17 20 22 25 27 30 rings 6 7 8 11 12 14 15 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02F7608200000001 > 86.0542 > 50.83 > 10050765 1 18266744571805784009 10074138 170 17979894323691790152 10090160 65 18410295843444447828 10169797 241 18265637414920294266 102385 1 18049159969659986500 10319688 45 17040352416225900042 10319688 67 18128234870708404648 11135926 11 18409444803910849583 11136131 41 18333724707241440418 11315621 136 18339929195158265518 11963148 33 18263078967442673203 11991303 11 17970074550995336070 12107183 9 17620765985560422577 12166972 35 11314308381885740413 12597179 24 18187651348821910834 1361 2 18338801238093976160 13911987 19 18044678591792356012 14347424 109 18123768460875984449 14840074 17 18202284731996157085 15250474 111 18201147763979717415 15537594 2 18131635599578940157 15927050 60 18340490071512875102 17349148 13 18259708912452422425 17492 89 18265899047284760051 18681886 176 15984821588003574992 19319366 153 18339919411269874390 19377110 9 18272926120312421825 21772528 278 18269843184360884118 21796203 349 17548174071763396930 22149856 69 18191331358711418689 22224240 67 18340770455056098912 22393880 68 18271815557971520964 22956985 138 18118400640977809442 23516275 137 16771864075776406310 23559900 14 18049718512496141608 32027 91 17900816055299367427 404807 78 18044664341090894131 4258327 124 17973737058746198964 50009960 94 17678159513135862170 5104073 3 18265625286143264225 5912855 24 18199478688312577417 59755656 520 18339920537131392092 67856867 119 18337954463826574664 > 618.88 15.54 5.42 1.47 10.27 9.18 -0.49 -8.14 -0.15 -8.77 1.13 1.29 0.09 -1.11 > 1322.703 > 345.4 > 2 5 10 $$$$