44229161 -OEChem-10081919543D 52 54 0 1 0 0 0 0 0999 V2000 6.9654 0.2954 -0.3476 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1998 1.9250 1.5360 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0697 2.5123 -0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 -0.4931 1.4411 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3696 -0.0513 -0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1360 0.7442 0.1803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5259 4.4841 -0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5823 -1.0664 -0.6521 O 0 5 0 0 0 0 0 0 0 0 0 0 7.4285 0.9046 0.9726 O 0 5 0 0 0 0 0 0 0 0 0 0 6.9848 1.2624 -1.5278 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4253 0.2119 -0.3476 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9416 -0.9127 0.0368 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5361 2.4135 -0.3741 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8473 2.6276 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 0.9891 0.8089 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0700 0.7293 -0.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0297 1.5415 0.6692 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5435 -1.2129 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5826 1.0330 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 0.4472 0.3652 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8346 -1.7719 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7917 0.4478 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4535 -2.0988 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0068 -3.1574 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4790 1.0156 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6358 -3.4803 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -4.0083 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 1.2640 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6275 3.2605 -0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5583 -4.3753 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1202 -5.4806 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6062 0.0804 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1389 1.6674 -1.1097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5371 0.0985 -1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3070 2.0484 1.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7998 -0.0998 -0.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8674 -1.2953 0.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5636 -1.7431 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 -3.5616 0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 1.7524 -0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8151 1.4834 1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6293 2.8452 -0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1738 2.7741 1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4870 3.2466 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6722 3.2179 -0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7525 -1.1691 1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6779 -4.9438 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 -5.0682 -1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4840 -3.8092 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7918 -5.9994 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5743 -5.8746 1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -5.7274 0.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 17 1 0 0 0 0 3 44 1 0 0 0 0 4 20 1 0 0 0 0 4 46 1 0 0 0 0 5 25 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 12 37 1 0 0 0 0 13 19 1 0 0 0 0 13 29 1 0 0 0 0 13 42 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 22 2 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 21 24 1 0 0 0 0 22 28 1 0 0 0 0 23 26 2 0 0 0 0 23 38 1 0 0 0 0 24 27 2 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 30 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 31 52 1 0 0 0 0 M CHG 2 8 -1 9 -1 M END > 44229161 > 1 > 1 34 26 103 21 72 99 108 96 78 32 68 39 61 101 41 83 64 18 65 97 4 105 49 54 31 106 23 87 82 63 13 69 93 70 94 85 38 81 11 53 74 48 25 43 67 57 80 92 66 46 86 56 30 104 40 84 16 28 20 27 91 75 90 8 76 62 47 77 79 71 35 6 42 88 17 102 15 95 36 51 100 52 3 73 22 44 33 12 98 2 50 45 59 9 5 89 10 55 58 107 29 7 19 60 14 24 37 > 39 1 1.37 10 -1.03 11 -0.57 12 -0.6 13 -0.54 14 -0.49 15 0.28 16 0.37 17 0.28 18 0.1 19 0.21 2 -0.68 20 0.28 21 0.1 22 0.11 23 -0.15 24 -0.15 25 0.28 26 -0.14 27 -0.14 28 0.62 29 0.69 3 -0.68 30 0.14 31 0.14 37 0.4 38 0.15 39 0.15 4 -0.68 42 0.37 43 0.4 44 0.4 45 0.37 46 0.4 5 -0.55 6 -0.57 7 -0.57 8 -1.03 9 -1.03 > 7.4 > 20 1 10 acceptor 1 11 cation 1 12 cation 1 12 donor 1 13 donor 1 14 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 11 12 18 19 21 22 rings 6 13 14 19 22 28 29 rings 6 18 21 23 24 26 27 rings > 31 > 3 > 0 > 0 > 0 > 0 > 1 > 16 > 02A2E22900000001 > 101.4313 > 101.647 > 10165383 225 18342179917562906897 10411042 1 17833831947394359799 10675989 125 17691125933481617672 107951 10 18342175531504063839 10940486 97 18262240035854385956 11524674 6 17846778520421559190 11578080 2 17025700474760679431 12107183 9 18190167998332188290 12144603 126 18113898248836869250 12166972 35 12319444503139535634 12553582 1 17185866736789276363 12643181 29 18411416220624546010 13140716 1 18268993266901283753 138480 1 17402608550836004323 13911987 19 18189877796002472869 14251757 5 18412263977805403464 14790565 3 18194402195248972312 14866123 147 18339360876569563939 15021287 119 17603590746419843028 15042514 8 18265334104767031171 15230672 131 18336827473568491430 15439362 3 17544754534835237173 15927050 60 18341046337442415479 16067689 134 16687116692062643432 16719943 64 18411416198421715946 19958102 18 18410288082617541700 21133410 171 17187222297515341002 23559900 14 18200587111892114312 3298306 158 18271237206222879047 350125 39 18410290294573333809 3610482 184 17822870791780536734 4058900 60 18194688063982735576 4073 2 18339920532957718008 44062 13 18340490083759005766 5085150 59 18200585913807215270 508706 21 18342459287319775454 513202 73 18117852220244746611 5265222 85 18411141367838604788 58902169 19 17822020826685608060 59755656 520 18409725149311064095 6371380 46 18343575244366550832 70634741 139 18270688696688394440 7226269 152 18060701667242931792 9981440 41 18335988567427897697 > 569.07 14.95 5.98 0.88 34.72 6.32 -0.1 -7.71 1.91 -8.77 0.38 0.91 -0.23 0.49 > 1196.648 > 321.1 > 2 5 10 $$$$