54635597 -OEChem-04232409523D 72 74 0 1 0 0 0 0 0999 V2000 -8.0517 2.3947 -1.5459 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 3.4680 0.3052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -0.7505 0.8458 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6246 -3.1013 -0.8427 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6715 1.3593 -1.4383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9607 0.4969 -0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9901 -0.8929 -0.1744 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 2.0745 0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2169 -1.4713 0.7720 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 -1.1507 0.4169 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2195 1.4065 -0.9035 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8535 2.3797 0.2514 C 0 0 2 0 0 0 0 0 0 0 0 0 5.4112 0.4870 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6254 -1.1467 1.2442 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4391 2.9830 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5519 2.1719 -2.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -1.7014 1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9696 -1.9457 -1.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6550 -2.0397 1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 -1.6227 -2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 1.2245 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 2.0390 2.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 0.0051 0.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9565 -0.9983 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8408 4.0252 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3510 -2.8681 -3.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2556 -0.1477 0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3640 -2.1502 1.4085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8322 -1.3044 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -2.2987 1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1988 -0.5917 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7230 -0.5994 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7738 0.6504 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9012 -1.3054 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0028 1.1942 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1302 -0.7613 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1810 0.4883 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3564 0.7682 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9219 1.8176 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9752 0.8924 0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1303 0.4424 -1.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6502 -0.1773 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3285 3.9371 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 3.2084 -0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7240 1.4773 -3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7328 2.8319 -2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4559 2.7797 -2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 -2.6731 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 -1.8133 2.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 -3.0535 1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4403 -2.1164 3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6633 -1.6272 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 -0.8656 -2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4265 -1.2477 -2.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2202 3.0641 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 1.5407 2.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 1.5108 2.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5724 4.8384 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1892 3.2793 2.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8870 4.4442 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0160 -3.6478 -2.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6687 -2.6383 -4.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3379 -3.2815 -3.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 0.6618 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -2.9527 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -3.2050 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5636 -2.3413 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5219 -2.0643 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9089 1.2584 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8758 -2.2801 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0476 -1.3108 0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1376 0.9121 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 17 1 0 0 0 0 3 24 1 0 0 0 0 4 18 2 0 0 0 0 5 21 2 0 0 0 0 6 31 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 29 1 0 0 0 0 9 31 1 0 0 0 0 9 67 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 26 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 29 2 0 0 0 0 27 64 1 0 0 0 0 28 30 2 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 30 66 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 69 1 0 0 0 0 34 36 2 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 36 37 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 M END > 54635597 > 1 > 1 83 101 76 26 49 93 86 31 44 28 78 79 25 16 66 74 18 77 84 22 72 27 81 32 43 45 90 7 104 67 51 102 100 9 89 97 50 24 60 63 47 105 21 82 41 91 11 42 98 69 64 48 40 87 33 34 36 96 73 62 59 30 58 37 88 53 8 39 10 61 46 85 20 75 19 13 99 103 17 57 15 65 68 55 23 71 29 94 38 70 80 92 56 54 2 6 35 95 12 52 14 5 3 4 > 42 1 -0.19 10 -0.55 12 0.28 13 0.3 14 0.3 15 0.3 17 0.28 18 0.57 2 -0.56 20 0.06 21 0.54 22 0.3 23 0.09 24 0.08 25 0.28 27 -0.15 28 -0.15 29 0.12 3 -0.36 30 -0.15 31 0.69 32 0.12 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 4 -0.57 5 -0.57 6 -0.57 64 0.15 65 0.15 66 0.15 67 0.37 68 0.37 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 8 -0.66 9 -0.55 > 8.8 > 10 1 10 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 6 23 24 27 28 29 30 rings 6 32 33 34 35 36 37 rings > 37 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341AC4D00000001 > 125.6571 > 50.797 > 10050765 1 18190175879270148411 10816530 90 18333732403215769950 10951579 204 17967535623659071573 11386260 185 18342183271383472564 11607047 191 17700398459749497472 11966995 178 18335141990824606299 1200032 147 14707507918527164254 13383668 40 18335690647301440008 13540713 4 18118135885470083954 14117953 113 18342463612990295342 14537116 161 18409451371010745527 14725015 67 18261384508728861458 15183329 4 18408891719908588209 15484559 13 18408889525392459306 20587220 17 18202279247107096900 21033648 29 17895190073353438721 21792934 111 18040983038499950633 21895439 516 18202288039606850111 3411729 13 18263638636362184128 350125 39 18186514381137338337 4066623 53 18410579444303519260 4073 2 17458064902722449267 4093350 32 18202560713545853528 552612 73 17677319529654665269 59682541 52 18060143149721607223 6086070 43 17916588786239325115 9831232 110 18342460305280148903 > 704.9 24.24 3.85 2.1 67.74 2.24 1.11 0.07 9.71 -7.98 -0.11 -4.27 -0.91 3.41 > 1471.63 > 399.7 > 2 5 10 $$$$