68759 -OEChem-03122000423D 30 29 0 1 0 0 0 0 0999 V2000 -3.5672 -0.9063 -0.0853 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1087 2.2312 -0.7879 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5677 -1.2989 -1.3122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0089 -1.8361 1.1568 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3038 -0.9887 1.1626 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3069 -1.6024 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -1.7882 -0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2664 0.9830 0.7923 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 0.7539 -0.4984 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3554 1.0217 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0948 0.6039 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6147 0.3017 0.2760 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5717 1.5541 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 0.7938 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1347 1.3755 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5106 -1.1982 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 0.8240 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4930 2.1067 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2322 0.7715 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8855 -0.4602 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8034 0.5064 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4567 2.6005 0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 1.5355 1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8247 0.8242 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 1.2379 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 0.2591 1.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8926 1.7588 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5997 0.6173 -1.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4811 -0.9327 -1.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9312 -2.8029 1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 14 1 0 0 0 0 2 15 2 0 0 0 0 3 29 1 0 0 0 0 4 16 1 0 0 0 0 4 30 1 0 0 0 0 7 16 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 M END > 68759 > 0.8 > 1 75 19 93 69 81 97 61 109 47 4 123 6 137 134 60 98 101 68 84 25 102 80 44 96 23 52 64 70 31 104 18 113 116 130 141 26 2 133 24 140 66 32 89 53 10 77 50 126 12 114 106 48 78 55 56 110 107 59 65 63 41 67 7 49 82 39 129 33 21 136 86 29 79 9 71 142 119 54 92 46 121 57 74 15 112 22 132 20 5 99 105 94 30 51 35 73 85 14 42 87 143 34 16 76 38 111 120 40 28 115 125 127 90 45 100 118 27 36 103 108 124 138 3 128 37 43 135 88 131 117 91 95 83 8 11 58 17 62 122 72 139 13 > 20 1 1.38 11 0.06 12 0.33 13 0.3 14 0.11 15 0.57 16 0.66 2 -0.57 26 0.37 27 0.36 28 0.36 29 0.5 3 -0.68 30 0.5 4 -0.65 5 -0.65 6 -0.65 7 -0.57 8 -0.73 9 -0.99 > 8 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 cation 1 9 donor 3 4 7 16 anion 4 1 3 5 6 anion > 16 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 00010C9700000001 > 10.7447 > 55.936 > 122479 349 9439396947619036732 13167823 11 18411422786722037544 14123260 362 10881403106162807247 1420 369 18342741827484869551 14251710 61 18411143532348920459 14576447 43 18409726304894617204 15239191 94 18201718440109487272 15342816 4 18335421253371056406 17834074 16 18341331111026868298 1798214 20 18334569148823179655 18186145 218 15285369409245824068 18915474 69 18409451371300817436 20281475 54 18340769256390756600 20291156 8 18410574002542330017 20645477 70 18338792415887511781 20871999 31 18113050537091366781 21054139 6 18336545014848480742 21503847 285 12319736969006069610 22485316 2 18409728430814180144 22646028 28 18411136922230533081 23402539 116 17603581911877596096 23403322 49 18343297094084449487 235170 7 16805600378081944199 23559900 14 18200582704654398816 2871803 45 18334010584295176602 351380 3 18272372009623507903 4921388 177 16443354199701001515 58051976 100 18261395490527921693 9709674 26 18410299116161781818 > 287.94 10.03 2.14 1 0.67 0.19 -0.02 4.46 1.12 -0.01 0.16 -0.36 0.22 -0.42 > 544.709 > 177 > 2 5 10 $$$$