70629573 -OEChem-05072414043D 52 53 0 1 0 0 0 0 0999 V2000 -2.5799 2.0769 -1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 -2.1113 1.7945 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 1.1526 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7900 -1.2465 0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 0.7608 -0.2229 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2775 -0.7804 0.2174 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4932 1.6697 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4425 -1.7204 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0454 1.4642 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0899 -1.4442 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1379 3.1838 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 1.2948 1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8907 -1.3386 -1.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0618 -3.2192 -0.4164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7546 1.5892 -0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -1.6592 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4423 2.5174 -0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5171 -2.4865 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8679 1.0502 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9016 -1.0033 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 3.1567 -0.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 -3.0878 0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0873 1.6894 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1404 -1.6044 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 2.7426 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 -2.6466 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 0.7568 -1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 -0.7779 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0068 3.7610 0.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9117 3.5963 -0.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3327 3.4146 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4042 0.3373 1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6126 2.0290 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 1.2882 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5963 -2.0783 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4024 -0.3864 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.3136 -2.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 -3.8136 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -3.6343 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 -3.4280 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8388 2.8263 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9191 -2.8172 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5659 0.3003 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5779 -0.2625 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9753 3.9705 -1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0925 -3.8935 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7189 1.3806 2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7639 -1.2748 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4028 2.0217 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1956 -2.0680 2.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4328 3.2417 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5312 -3.1163 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 49 1 0 0 0 0 2 16 1 0 0 0 0 2 50 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 18 2 0 0 0 0 10 20 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 21 45 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 70629573 > 0.8 > 1 118 101 123 106 34 56 36 5 51 117 28 108 76 92 47 70 41 120 16 45 62 110 88 7 64 119 21 121 81 94 86 43 3 95 77 6 55 99 100 111 124 23 109 61 31 37 10 75 112 44 18 65 74 115 66 50 122 91 40 68 102 4 57 39 53 60 52 90 38 116 72 69 32 98 97 73 20 84 2 105 48 114 12 87 78 35 46 63 107 14 93 104 82 113 85 9 67 80 54 79 89 26 103 96 19 71 83 42 30 27 22 8 13 49 29 33 58 59 15 11 17 24 25 > 34 1 -0.65 10 -0.14 15 0.66 16 0.66 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.5 5 0.14 50 0.5 51 0.15 52 0.15 6 0.14 7 0.06 8 0.06 9 -0.14 > 7 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 15 anion 3 2 4 16 anion 3 7 11 12 hydrophobe 3 8 13 14 hydrophobe 4 5 6 7 8 hydrophobe 6 10 18 20 22 24 26 rings 6 9 17 19 21 23 25 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0435B8C500000001 > 123.4344 > 56.061 > 10930396 42 17249447766703608322 10967382 1 18267586990500255210 1100329 8 18267308621038243745 11578080 2 17604977144751025756 11680986 33 18411134714633258217 12035758 1 18266457594595568376 12156800 1 12552210736297055083 12553582 1 17907584623014628834 12788726 201 17544756729763680074 13122387 1 17979637827543239140 13140716 1 18341059519123333979 13149001 5 18266737982924453820 13583140 156 16664053516098361730 14178342 30 17696199479442724707 14223421 5 18409734001254634514 14790565 3 17620207433970302048 14955137 171 17552953657097865536 15219462 58 16226052235904127416 15420108 30 17915201198270669091 1601671 61 17478047159882146145 16752209 62 18051398871359418448 16945 1 17614862711661907870 17492 54 18047477716362301396 18981168 100 18334858328818141316 19591789 44 17256810521068371794 20028762 73 16760299683227728654 20510252 161 17910675702462076328 20600515 1 17770231461962778934 20691752 17 18043794408338934429 20905425 154 18200316640299342758 21421861 104 18335135440145386163 22182313 1 18408037420854047477 2334 1 18412262869387284193 23419403 2 16254952821682568766 23558518 356 18270680853471567377 23559900 14 18410851019131990745 23566358 2 18413669123389920716 2748010 2 18411418401507479311 2818148 4 18121818051058048782 3027735 51 18124872614624298268 3178227 256 17905063451996877585 350125 39 18340219530398715233 484985 159 15298223658315776312 589210 1 18413107264247363844 59755656 215 18340772653815136116 70251023 43 18343586252326071695 > 511.59 5.86 4.74 1.42 0.31 0.1 0 -0.04 0.03 -2.39 0 0.35 -0.01 0.58 > 1084.372 > 283.2 > 2 5 10 $$$$