647375 -OEChem-05042401393D 66 69 0 1 0 0 0 0 0999 V2000 2.3887 -0.9574 -1.9873 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1998 4.8764 0.2837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5447 -0.0103 -3.0758 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3203 -2.3770 -2.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -0.7666 2.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9416 -0.1484 1.7121 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2249 3.2406 -0.6309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0299 -0.5121 -1.0121 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4724 -0.9876 2.1659 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5341 2.9139 -1.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5203 2.6839 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1810 1.4312 -1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6838 2.9941 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7547 0.9438 -0.8542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8980 4.2857 1.3454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8125 4.1922 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7851 -1.2677 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6860 -1.2671 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7497 -0.7149 -0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6071 -1.5046 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -1.4967 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1133 -0.9856 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4418 -1.2354 1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9991 -1.7434 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1820 -1.7624 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3903 0.5229 -0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7969 -1.2188 1.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7529 -1.4659 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3552 -1.7277 -0.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6351 -2.0313 -2.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 -1.5722 0.8039 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 0.7131 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8953 -0.3344 0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2031 -1.4490 0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3307 -1.2612 2.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3758 3.5198 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1870 3.2000 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5617 1.6103 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 3.1979 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2861 1.2633 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0953 0.8297 -1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7308 3.0807 1.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2241 2.1981 1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3224 1.1588 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6904 1.5105 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4710 4.3572 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 5.1646 1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -2.3085 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3704 -0.8218 1.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2949 -1.7255 -1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 -0.7993 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 -2.7332 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0718 1.3526 -1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1043 -1.0160 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 -1.9210 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5205 -2.1909 -3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 -2.9407 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 -1.1897 -2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5380 -2.4274 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9581 1.6795 0.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5379 -2.4575 1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3995 -0.7835 1.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8060 -1.0848 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5319 -1.5602 3.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6848 -2.0965 1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1761 -0.9358 3.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 8 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 5 22 2 0 0 0 0 6 33 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 51 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 21 24 2 0 0 0 0 23 27 2 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 25 31 1 0 0 0 0 25 52 1 0 0 0 0 26 32 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 34 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 31 33 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 647375 > 1.4 > 1 24 130 104 68 29 111 7 118 10 42 147 135 123 108 63 52 122 61 13 35 98 115 72 87 148 109 11 105 144 46 22 149 81 26 18 94 67 128 65 125 77 51 145 73 142 56 33 37 32 91 15 71 34 80 50 60 138 55 86 102 62 28 38 20 127 97 75 116 79 140 82 99 136 6 25 90 41 36 129 113 57 124 43 100 126 146 76 93 66 141 89 117 139 74 78 44 137 106 83 21 121 101 54 4 64 19 120 49 107 112 69 53 39 12 134 48 110 16 58 131 132 17 88 103 59 31 40 9 92 2 47 70 96 95 85 114 14 3 23 143 8 119 84 27 30 5 133 45 > 41 1 1.45 10 0.3 11 0.3 14 0.36 15 0.06 16 0.57 17 0.49 18 -0.12 19 -0.01 2 -0.57 20 -0.18 21 0.03 22 0.62 23 0.12 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.65 30 0.14 31 -0.15 32 -0.15 33 0.08 34 0.14 35 0.28 4 -0.65 5 -0.57 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 59 0.15 6 -0.36 60 0.15 7 -0.66 8 -0.85 9 -0.55 > 9.8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 7 11 13 15 16 rings 6 19 25 26 31 32 33 rings 6 21 23 24 27 28 29 rings 6 9 18 20 21 22 23 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0009E0CF00000001 > 80.9175 > 50.794 > 10006869 2 18339082722024469188 10369192 42 16558745763424742768 11456790 92 18114476634575698779 11578080 2 17844251722420642250 12156800 1 17825355597375257089 12160290 23 17972906685882767301 12166972 35 17167863101246000302 12422481 6 17764917591022346129 12788726 201 18263104195842302980 131258 38 15727622775719591256 13692114 37 17764882290639076013 14028597 1 17894630314534305987 14114207 22 17765415931387795528 14705955 166 18343011165232149320 17349148 13 17676216753466868982 17980427 23 17774162456223439903 21304303 282 17825091628716380269 2132832 1 18186810183792977452 21344244 78 18057624216391411211 21927370 108 18186801361998508516 22223350 30 17461734084007561787 23559900 14 15864638409036750047 244849 19 17630054745996811542 24893992 56 17531254989847797891 3380486 77 17023482913841182838 3459 110 18202282485596541624 392239 28 18410581656016517240 469060 322 17917415558405412548 5171179 24 18197763583074912025 5265222 85 10015571818525523619 57527295 17 17757009052849359855 6004065 56 18267306611347496679 613672 6 18267604527263798719 6523845 18 17274833450437646734 > 679.84 14.63 4.52 2.57 12.54 8.63 -0.34 -11.38 7.36 -3.9 0.25 1.08 -0.8 -0.98 > 1437.913 > 382.7 > 2 5 10 $$$$