70087942 -OEChem-05042403043D 57 59 0 1 0 0 0 0 0999 V2000 4.2564 -1.1987 0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7797 2.1375 -1.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1022 0.6789 -1.3419 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 -1.8718 2.6004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2918 -2.6652 -1.2987 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9900 -0.3336 -0.1129 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5985 -0.3457 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2052 -0.7490 1.1564 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 0.3838 -2.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5381 0.3328 -1.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.2141 -0.5123 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0486 1.1383 -0.1534 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5226 0.8024 -0.0440 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4899 -0.5824 0.5898 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4943 -0.5426 2.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9377 -0.1481 -0.4358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9014 -0.0532 -0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 1.3488 -0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9012 -1.0057 0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1952 -0.3170 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5209 -0.7478 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4515 -0.1085 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2923 1.9232 1.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9001 -2.4990 0.0605 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7026 3.3963 1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8696 -3.2688 0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3787 0.5483 -2.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7509 3.9607 2.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4657 -0.4179 -1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 1.4842 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0983 1.5483 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3027 -1.2255 0.2337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6173 -0.0178 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4017 -0.0593 2.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9901 -0.4846 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 1.9195 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 1.4900 -0.8533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9188 -0.6274 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6880 -0.8904 1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1779 -1.0319 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2897 2.9270 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0342 0.4287 -1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4868 -0.6263 1.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2993 1.8261 1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9951 1.3693 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8907 -2.9092 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9934 3.9799 0.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6893 3.5091 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4581 -1.8210 3.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8967 -2.9146 0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8659 -4.3325 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6042 -3.1706 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 0.9013 -3.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7716 3.8906 2.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4778 3.4201 3.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 5.0150 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2666 -3.6168 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 15 1 0 0 0 0 4 49 1 0 0 0 0 5 24 1 0 0 0 0 5 57 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 22 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 21 2 0 0 0 0 9 17 2 0 0 0 0 9 27 1 0 0 0 0 10 22 1 0 0 0 0 10 27 2 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 12 13 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 21 40 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 70087942 > 1 > 1 61 96 87 13 90 119 57 143 140 154 41 151 80 91 76 14 131 128 103 27 149 63 74 144 20 86 36 79 88 52 62 22 134 65 136 102 124 113 78 157 51 39 77 46 69 84 101 83 110 118 109 105 12 16 45 67 138 47 53 142 32 132 120 150 114 17 44 108 104 18 153 82 97 127 116 148 42 71 19 100 141 98 99 60 125 50 95 75 147 21 146 112 152 94 2 70 129 137 121 72 49 3 5 106 107 85 26 35 38 23 155 123 135 64 126 10 33 58 68 145 29 115 92 81 156 40 93 56 122 48 31 59 11 89 25 7 139 15 73 55 43 9 54 34 4 28 8 30 130 37 111 66 117 6 133 24 > 29 1 -0.56 10 -0.62 11 0.54 12 0.28 13 0.28 14 0.28 15 0.28 16 0.37 17 0.11 2 -0.68 20 0.23 21 0.04 22 0.41 24 0.28 27 0.47 3 -0.68 4 -0.68 40 0.15 41 0.4 42 0.4 43 0.4 49 0.4 5 -0.68 53 0.15 57 0.4 6 0.05 7 -0.87 8 -0.57 9 -0.57 > 10 > 18 1 1 acceptor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 cation 1 7 donor 3 6 8 21 cation 3 6 9 17 cation 3 9 10 27 cation 5 1 11 12 13 14 rings 5 6 8 17 20 21 rings 6 9 10 17 20 22 27 rings > 28 > 4 > 2 > 0 > 0 > 0 > 1 > 3 > 042D750600000001 > 57.4181 > 91.968 > 10319688 45 17987229127117209479 105312 117 16773507772856476941 10912923 1 18260266347883360074 12107183 9 17979357456299699787 12236239 1 18040995172257536015 12403259 118 18202559575058201936 13583140 156 17703782609655619863 13782708 43 17531235120617377866 13862211 1 16950554510852047978 14068700 675 18265048214780218231 14341114 328 18336551525264962508 17844677 252 18342182197314360169 18222031 100 16226039024747540910 20028762 73 17968086551867369978 21033648 29 17203321187247616529 21130935 74 18335977602561670122 21814621 53 17917425368338122154 21859007 373 16844440506896941176 23081809 10 18040435490742376886 23522609 53 17969529059841614172 23559900 14 17915192212581609150 23569914 152 15581969143238759235 23569943 247 17169534243209733514 2838139 119 17130415792625627337 3663271 9 18335136497150108216 4144715 1 18199763478570971097 4340502 62 17846502564789378374 497634 4 18259701220750863167 5104073 3 18334289864501408080 7495541 125 18058729242119034627 9555976 147 18343017749084477147 9849439 229 17696768666585913769 > 521.98 16.55 3.24 2.12 6.85 1.82 0.03 -1.53 6.57 -9.34 2.1 1.24 0.32 -3.22 > 1083.887 > 297.2 > 2 5 10 $$$$