60566481 -OEChem-04252403173D 49 51 0 0 0 0 0 0 0999 V2000 1.7710 -1.3573 1.0810 S 0 0 0 0 0 0 0 0 0 0 0 0 2.9673 2.4883 1.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 -3.6851 1.3471 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 1.1962 -0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 1.5365 -0.1482 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3616 -2.6367 -0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2990 2.5224 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 2.7132 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5229 2.1631 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5502 1.5208 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 0.9801 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4982 0.5144 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5849 1.6062 0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4813 0.7253 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7307 -0.3757 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5287 0.5295 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6969 0.0460 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9461 -1.0550 -1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -0.8442 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 -0.8183 0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7095 0.9062 -0.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1898 -1.7896 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6305 -0.0651 -1.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3706 -1.4130 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0330 -2.4260 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2666 -2.9821 0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 3.4744 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2309 3.6099 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0284 2.8908 -1.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1335 1.9419 2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1264 3.0355 1.6420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2472 1.7934 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9766 0.6496 -1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8944 0.0535 1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0824 0.8591 2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0883 0.7467 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3253 1.4258 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 -0.5691 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4637 0.2125 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1268 -1.7493 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8758 -1.3730 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9249 1.9525 -0.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -2.8462 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 0.2280 -1.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0890 -2.1689 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8779 -1.8498 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6876 -3.2720 -0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2877 -2.0658 -1.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 -2.9532 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 13 2 0 0 0 0 3 26 2 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 36 1 0 0 0 0 6 26 1 0 0 0 0 6 48 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 60566481 > 1 > 2 123 49 107 139 30 5 158 88 64 147 51 32 163 150 63 145 67 28 118 93 132 33 43 111 20 73 96 83 60 143 141 162 78 38 72 136 15 110 48 56 23 135 153 3 101 134 159 54 106 68 34 156 144 45 62 104 82 97 17 86 126 113 116 40 25 160 87 84 99 129 77 108 35 16 100 13 80 122 121 152 146 76 140 36 115 81 46 1 130 70 74 105 14 127 154 41 53 95 42 125 117 142 7 12 151 92 138 148 71 137 109 27 26 94 58 37 66 24 103 57 112 85 149 65 52 31 102 124 161 59 69 55 18 155 47 22 114 131 120 6 61 50 8 39 133 91 21 119 89 79 157 10 90 29 128 11 98 75 19 44 4 9 > 36 1 -0.33 10 0.37 11 0.37 12 0.1 13 0.54 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.29 26 0.57 3 -0.57 36 0.37 37 0.15 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 48 0.37 49 0.37 5 -0.73 6 -0.8 7 0.3 > 8.2 > 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 12 14 15 17 18 19 rings 6 16 20 21 22 23 24 rings 6 4 7 8 9 10 11 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 039C2BD100000002 > 78.5449 > 40.596 > 108634 29 18411709772875369534 11479125 193 15939533894151456828 11578080 2 16915642895557631586 12107183 9 17987811696286157745 12553582 1 18339630183623914853 12596602 18 17275103963845746553 12788726 201 17774458117329845424 13103583 49 17561092397223621737 13402501 40 18408609162225936310 13533116 47 18059011799470260569 1361 2 18261394493810646241 14787075 74 18410575063214986751 14840074 17 18334019384772700935 14931854 50 18410855443233454750 15209289 33 18272089370372841828 15575132 122 18114463362161480917 17492 54 18259696809508427683 19319366 153 17822006515348779346 19591789 44 18409726227353097254 20028762 73 18131628976291750134 20775438 99 17697848682507547278 20832881 197 18131633387481346529 22393880 68 18337100151486374388 22950370 63 18272090487138555701 23522609 53 18054824803415721672 23559900 14 18127687334538299616 2871803 45 18260547797196106224 351380 3 18272370866935236965 3680242 22 18337387141227655515 3737641 26 18196940976208956567 46194498 28 17458907157971501101 463206 1 18411699932703971143 484989 97 18262251022328117690 7970288 3 18130787802878409190 > 512.24 12.32 3.54 1.27 3.31 1.31 0.02 2.76 -2.95 -0.9 0.62 0.43 -0.14 -0.12 > 1071.189 > 289.8 > 2 5 10 $$$$