49790111 -OEChem-03292409453D 45 47 0 1 0 0 0 0 0999 V2000 -1.4052 -2.2824 -1.4414 S 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 2.2052 0.6761 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5742 0.7135 -0.6945 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5876 2.6523 -0.4803 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4213 0.6917 -0.8500 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5361 -0.0226 2.6476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8312 -2.0755 1.5401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4454 2.1753 1.3765 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7156 2.3475 -2.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9662 -1.5973 0.4982 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9110 -0.3530 0.1974 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1596 0.5531 0.8186 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1909 -0.1058 1.2673 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2606 1.2776 0.6206 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7883 -0.7073 1.1355 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7595 1.2016 -0.8246 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3109 -0.6367 -0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7442 2.5576 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8746 -0.9821 -0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3093 -0.9281 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -2.0049 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5736 -0.5255 0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3925 -2.6907 -1.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 -1.2037 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -2.2720 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0243 -0.7874 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3931 1.1233 1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2366 1.6764 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9228 -0.7744 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2844 1.6638 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0992 -0.1936 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3942 0.5143 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9189 -1.3052 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8633 3.1452 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6507 3.1259 -1.2895 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4241 0.3696 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -2.5457 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 1.9655 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 3.2237 -3.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 0.2913 1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3285 -3.5249 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 -2.8006 -1.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3891 1.1997 0.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1267 1.9197 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9508 0.3567 1.8582 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 21 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 13 1 0 0 0 0 6 36 1 0 0 0 0 7 15 1 0 0 0 0 7 37 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 18 1 0 0 0 0 9 39 1 0 0 0 0 10 26 2 0 0 0 0 11 19 2 0 0 0 0 11 20 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 43 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 40 1 0 0 0 0 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 42 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 49790111 > 0.8 > 1 26 42 48 19 11 39 28 30 37 36 16 18 45 21 31 40 5 29 3 35 47 4 24 13 22 2 41 23 46 25 43 27 9 32 8 38 20 33 12 6 44 10 7 17 34 14 15 > 36 1 -0.08 10 -0.57 11 -0.57 12 -0.73 13 0.28 14 0.28 15 0.28 16 0.28 17 0.46 18 0.28 19 0.2 2 -0.34 20 0.23 21 0.04 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 0.54 27 0.3 28 1.02 3 -0.34 36 0.4 37 0.4 38 0.4 39 0.4 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.37 5 -0.56 6 -0.68 7 -0.68 8 -0.68 9 -0.68 > 7.2 > 15 1 10 acceptor 1 11 acceptor 1 12 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 1 11 19 20 21 rings 6 20 21 22 23 24 25 rings 6 5 13 14 15 16 17 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7BC9F00000001 > 60.1209 > 76.218 > 10 15 18186240636479301057 10319926 262 17530969029506535747 10554248 39 17846211108387507446 10883706 89 17897140465874934074 12390115 104 17917153904497602758 12403259 415 18336834099779571094 12422481 6 17968089829048184092 12523318 42 17530974583648096067 12596602 18 17822008700843048352 13540713 5 18058709378471330470 13583140 156 18187643553704194387 13782708 43 13985477277214791640 13911987 19 17988917860664546829 14211702 104 8358271375353740008 14790565 3 18200594825710756602 14951699 99 18113340799629090188 15081414 286 18272094876953756820 15183329 4 14692582013503393792 15188451 53 15719679848492448115 15326921 28 14998225252377837799 15348495 7 18113899355831182170 17857418 61 11674876706144715080 17870717 6 12103557577143117995 19377110 9 15791738516008416662 21033648 144 18341891870884728671 21033648 29 17896602787377440485 21033650 10 14189308044605094811 22393880 68 12319735843207550157 22956985 138 17034459579688714179 23559900 14 17535481318354413135 23569914 2 17538233567615263780 25122255 55 8934998174504445036 2748736 6 18201425974675852992 2838139 119 17489580139324805218 3004659 81 10231761080987614290 312425 54 16226038955980721408 350125 39 17916581076715519047 397830 11 18041285434368088922 4058900 60 18342468019352284762 4144715 1 18113626659567053818 445580 182 15141235478259327605 484985 159 10953748781713282073 5104073 3 17240755147563535242 5364581 5 17895764018312887325 57724786 102 17986965059025471779 59682541 52 15051465868831972702 6034566 193 18131068259805361391 633830 44 17130999659459982071 6608658 132 16200153149659799505 6697151 62 17760632677697120878 7970288 3 11314311658919887632 8863177 126 9367045801304224020 > 513.08 17.4 3.07 1.82 16.65 0.23 -0.23 15.62 3.16 1.56 -1.27 -3.58 0.57 1.94 > 1088.51 > 289.2 > 2 5 10 $$$$