53382642 -OEChem-03282422333D 64 67 0 1 0 0 0 0 0999 V2000 -5.6864 -2.9621 -0.9554 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -2.5239 -0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 -2.2401 -3.5811 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3857 -1.5252 2.2891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 -0.3050 0.8543 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0360 -2.1623 -0.3114 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8993 -0.9242 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2959 -1.7874 -0.1368 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 -2.5074 -1.2954 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3752 -1.9327 -0.1242 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8595 -3.4402 0.1306 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7879 -2.5479 1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9211 -3.2540 1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0493 -1.6581 -2.5541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3053 -3.2044 0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5263 -1.8110 1.1032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0252 -1.3143 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1719 0.4732 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 1.3188 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5492 -1.2193 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4349 1.6192 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2968 1.8036 1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6468 2.8890 -0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2890 2.4043 -1.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1508 2.5886 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4586 3.7040 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7279 -1.8318 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6051 -0.0435 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5717 5.0906 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8000 3.1032 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9624 -1.2685 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8397 0.5198 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0185 -0.0925 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5737 5.8766 -0.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9454 3.8892 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8323 5.2758 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 -3.5376 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5506 -0.8523 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7629 -4.4632 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 -2.4201 2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1700 -3.7162 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9729 -3.3613 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 -3.9219 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4237 -0.6433 -2.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0088 -1.6087 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -3.0220 -0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9581 -1.2501 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7312 -1.6808 -4.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6135 0.5829 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9293 0.7964 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3356 -2.6425 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9257 1.2454 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6771 1.5755 2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9087 2.6279 -2.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6620 2.9578 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7388 0.4900 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 5.5752 -0.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9041 2.0242 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8800 -1.7455 -0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8846 1.4357 1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9798 0.3461 1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4858 6.9564 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9252 3.4209 -0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7242 5.8877 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 14 1 0 0 0 0 3 48 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 46 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 47 1 0 0 0 0 8 17 1 0 0 0 0 8 20 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 13 2 0 0 0 0 12 40 1 0 0 0 0 13 41 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 42 1 0 0 0 0 15 43 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 27 1 0 0 0 0 20 28 2 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 22 25 2 0 0 0 0 22 53 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 31 2 0 0 0 0 28 32 1 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 57 1 0 0 0 0 30 35 2 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 53382642 > 1.2 > 1 93 127 48 120 94 96 37 2 134 132 110 95 128 101 28 123 50 115 73 61 130 84 9 54 53 7 24 25 68 75 17 63 65 88 104 124 66 121 107 80 22 108 126 43 118 20 103 71 6 72 58 92 122 15 45 64 33 52 23 30 133 34 46 19 4 129 91 11 102 99 83 56 116 77 119 112 106 35 78 113 90 55 97 27 70 62 57 39 13 86 14 3 29 100 125 76 36 32 114 82 60 98 87 41 21 79 59 81 31 135 131 117 47 85 109 38 18 42 49 74 12 16 44 51 8 40 69 89 5 111 67 105 26 10 > 53 1 -0.19 10 0.44 11 0.42 12 -0.29 13 -0.29 14 0.28 15 0.06 16 0.57 17 0.69 18 0.44 19 -0.14 2 -0.56 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 40 0.15 41 0.15 46 0.37 47 0.37 48 0.4 5 -0.57 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.55 9 0.28 > 11.8 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 2 9 10 11 12 13 rings 6 20 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 6 > 032E8DF200000001 > 86.9956 > 60.955 > 10439779 11 18343592841438653129 10675989 125 18263085581924020832 12156800 1 18050027519046773758 12422481 6 18201155456039122473 12788726 201 17902257545477171191 13347071 3 18270400482565345393 1361 2 18193837269811445105 14040221 299 16464725046021932170 14681490 219 18408041801319821393 14725015 67 18410285896616260194 15264996 154 18261972798420221094 15274700 259 17678158427690420845 15320467 1 18265051517008857489 15400415 2 17400643118342138261 15483637 11 18048312254172638384 15961568 22 18412549811941843303 15968369 153 18127385900690211252 20764821 26 18263653857209497981 20775438 99 17405405725074391789 21057603 10 17677631773929955651 21304303 94 9223227460177568666 373842 8 18336824183137947181 5109719 28 17977963598527462107 513532 50 18202014252220159278 5309563 4 18410571803387653845 > 695.17 13.1 7.72 1.7 22.12 11.46 1.09 -9.96 -3.94 -1.34 1.15 -1.48 -1.33 -0.55 > 1493.816 > 381.9 > 2 5 10 $$$$