2999033 -OEChem-04162419283D 48 50 0 1 0 0 0 0 0999 V2000 1.6993 1.3225 0.7887 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1120 -0.5603 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5360 -2.6755 -0.3843 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 -3.1290 0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6572 0.0800 0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5745 1.4556 -0.0854 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4368 -1.0301 -0.6823 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3573 0.1640 -0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 1.2106 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3686 -1.1829 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5220 2.5793 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7978 -0.9145 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2755 0.2536 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -0.9590 0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 -1.5200 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 -0.9864 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6879 0.9071 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3952 0.3601 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7801 0.0737 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -1.8086 0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5474 -1.2819 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 2.2627 -0.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 0.6206 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2118 2.7890 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2858 1.9696 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0641 1.7691 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0518 -1.9392 -0.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 0.3259 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 -0.0882 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9900 0.9697 1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9206 2.1162 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 -1.9976 0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8450 -1.4559 1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0612 2.3277 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2614 2.7723 -0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9689 3.5080 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5677 -0.8219 -2.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 -1.8090 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1329 -0.0493 -2.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -1.7501 0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7383 -1.2867 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5626 1.0047 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3826 -1.9291 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0964 2.9222 -0.8222 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 -0.0011 0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3782 3.8392 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2906 2.3800 -0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -3.5358 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 4 48 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 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 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 20 21 2 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 M END > 2999033 > 1 > 1 76 191 12 135 18 173 124 102 24 193 154 73 187 174 101 54 143 17 61 88 100 163 48 180 99 114 190 128 110 142 74 31 156 34 141 37 132 83 98 75 125 103 14 47 159 112 119 4 85 64 45 44 117 192 130 196 171 95 2 58 158 111 81 36 57 164 97 82 29 79 7 152 89 126 87 188 65 59 157 153 62 21 46 170 146 161 51 6 150 30 3 25 80 92 183 115 162 53 43 71 67 176 39 179 60 5 13 70 8 121 50 147 40 113 28 134 94 181 189 77 11 15 107 56 151 19 93 52 16 149 194 127 20 26 185 10 104 41 105 178 186 33 9 139 118 155 184 90 133 116 167 86 22 148 109 35 108 140 131 23 136 177 96 78 72 195 49 122 123 145 160 137 166 38 66 91 84 106 42 27 169 55 138 68 120 172 168 63 32 129 69 144 165 182 175 > 25 1 -0.57 10 0.3 13 0.57 14 0.34 15 0.63 16 0.09 18 -0.15 2 -0.43 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 4 -0.53 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 5 -0.66 9 0.3 > 6.2 > 6 1 1 acceptor 1 3 acceptor 1 4 donor 6 16 17 18 19 20 21 rings 6 17 19 22 23 24 25 rings 6 5 6 7 8 9 10 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 4 > 002DC2F900000001 > 63.5938 > 30.474 > 10 15 18186521012176739497 10066227 112 18413107268838172040 10411042 1 17832144201841825099 10835480 77 18272367611920180624 12107183 9 18045205064683250818 12390115 104 18340212873959029281 12403259 415 18202277043508578251 12788726 201 17845651430571457408 13073987 5 18260826038247183138 13402501 40 18341891866321040821 13785724 45 17761203320343151362 14341114 176 18409452491976227265 14347329 18 18341043026159228665 14931854 50 17987224544392567305 14933364 13 18410013234437797120 15183329 4 18131356271827518528 17349148 13 13110966452649173254 17844677 252 18336271231693850072 18608769 82 18410296947757302427 19377110 9 15864064365082173304 19611394 137 17968955205266148761 20281389 69 18260546693136212625 21033648 29 18200581596789576832 21236236 1 18411978088040357031 21279426 13 18343025450071757422 21424621 283 18040716987357357368 22061861 79 17489592246900903206 2215653 11 17775569715206133926 22289505 5 18202565090724436648 23559900 14 18273208720533926728 2838139 119 18337663110356498549 3004659 81 18410576163686476338 3298306 158 18272935985842589390 34797466 226 18130795559515135246 4073 2 18113902710506563002 44249763 50 17844793966647699376 5104073 3 17968088725146455178 5283173 99 18410856568757517944 59682541 35 18114194017159247505 59682541 52 16845010104752647068 5969126 39 18198052785304404615 59755656 215 18341615854342050031 6327066 14 18335411323913427749 6328613 192 18409731768019677872 7808743 9 18335977627845572737 90127 26 18335426793989774714 9995097 60 18343022207366200030 > 486.03 18.82 2.9 0.97 9.1 0.13 -0.31 10.46 -1.64 -2.09 0.01 1.17 -0.08 1.88 > 1040.037 > 267.9 > 2 5 10 $$$$