1746420 -OEChem-05062404203D 58 62 0 0 0 0 0 0 0999 V2000 6.6239 -1.2673 0.4775 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7941 -0.4533 0.4625 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -0.7271 2.5073 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 -0.2071 -0.1610 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6489 1.0523 -0.6502 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 0.8152 0.7934 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0814 1.4716 1.0847 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7390 1.2482 1.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 0.5897 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1350 -0.6916 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9493 0.5708 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4561 0.3376 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8735 0.1726 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4650 -1.2955 -1.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4098 0.2559 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8141 0.4632 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4812 -0.6355 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3939 -1.3125 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7181 0.6558 0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0649 1.2331 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8087 -0.4242 1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7362 1.2583 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3212 0.6207 -1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 -0.2650 1.3424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3668 1.4175 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9141 0.5948 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1748 1.1699 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7430 -0.3648 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 0.1465 1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8317 -1.2713 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8018 -2.5955 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4647 1.0489 -2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0328 -0.4860 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3936 0.2210 -1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8584 -3.3469 -0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1775 -1.0430 -1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4887 -1.3669 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5155 -2.2930 0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9511 2.2150 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3160 -1.1369 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2186 1.8610 -1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1713 1.1440 -1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0094 -0.8843 2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8172 2.1382 -0.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3547 0.5002 2.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9708 1.6460 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 1.5044 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4619 1.8191 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4777 -0.9212 1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7556 -2.3634 -0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3647 -0.9873 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4285 -0.9636 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1373 -2.9541 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7458 1.5991 -2.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7563 -1.1307 0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3979 0.1266 -1.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5499 -3.0435 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0465 -4.2847 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 2 26 1 0 0 0 0 3 29 2 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 13 2 0 0 0 0 6 19 1 0 0 0 0 6 29 1 0 0 0 0 6 47 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 8 15 2 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 21 2 0 0 0 0 12 22 1 0 0 0 0 14 31 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 17 30 1 0 0 0 0 18 38 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 23 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 29 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 32 1 0 0 0 0 27 48 1 0 0 0 0 28 33 2 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 35 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 35 57 1 0 0 0 0 35 58 1 0 0 0 0 M END > 1746420 > 1 > 1 2 97 71 127 109 22 58 7 63 138 50 102 134 112 131 136 41 29 3 34 82 107 21 113 83 49 124 40 96 27 16 61 10 18 103 69 36 24 98 85 79 46 137 110 70 44 35 88 116 43 78 86 76 39 129 84 125 8 94 68 119 132 101 13 118 72 91 53 32 48 108 6 47 11 33 60 104 128 23 5 65 100 31 75 126 105 115 111 106 12 80 30 93 17 114 81 19 9 133 62 42 95 99 87 120 121 25 55 89 64 52 4 123 56 135 51 38 130 57 117 54 122 92 66 37 67 15 90 73 26 74 59 45 14 77 20 28 > 51 1 -0.08 10 0.04 11 0.23 12 0.05 13 0.33 14 0.39 15 0.24 16 0.05 17 -0.14 18 -0.15 19 0.12 2 -0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.29 27 -0.15 28 -0.15 29 0.57 3 -0.57 30 0.14 31 -0.29 32 -0.15 33 -0.15 34 -0.15 35 -0.3 38 0.15 39 0.15 4 0.05 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 47 0.37 48 0.15 49 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.55 7 -0.34 8 -0.34 9 0.13 > 9 > 11 1 3 acceptor 1 35 hydrophobe 1 5 acceptor 1 6 donor 3 4 7 9 cation 3 4 8 15 cation 5 1 5 10 11 13 rings 5 4 7 8 9 15 rings 6 10 11 17 18 20 23 rings 6 12 19 21 22 24 25 rings 6 16 27 28 32 33 34 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 001AA5F400000001 > 88.6776 > 58.477 > 10 15 11314306140640811801 10165383 225 15647052668449371010 10625338 86 12901540248330202543 106641 1 11672061939509047000 11061554 47 15647048257312249716 11409948 35 15285629952012625922 11534866 41 14764634093415484836 12089408 11 18272374139605611656 12498461 61 14189565361508779701 12522641 33 17749107768918913482 12539745 222 13470696927715930835 12559415 135 18273496763043017456 14150022 121 9655309119697360451 14251764 46 17489870431911637228 14344974 52 17240769514223923713 15061470 23 15285365033755032356 15247644 1 17131834261557205238 15461852 350 18201727245499501560 15510794 2 15841831153193825056 155225 1 15357696379669574613 15773216 30 17023455331730273858 15890870 6 18040154015370281027 16087824 20 16370723712554718756 16728433 110 14908175353405935480 1754911 235 17894911836497206316 19315958 150 8358262549085657936 20105231 36 13830142676894917668 20156587 128 18341050705370537561 21026386 80 15719386205546678331 21102433 48 16630524008421264062 212700 22 17704076183866713430 21792961 116 17846781810988791835 21895431 317 17131837509174823358 232437 2 15697999634754578036 23399689 5 15068343393244811231 25269216 80 18189047750808119883 335352 9 17894635851116525600 3991529 128 13118006578251668493 4339292 15 16774077362528241504 44802255 64 18113888344574291207 4760202 170 18113903801745364940 5028188 123 17676205801875361279 57828716 8 17846495895485843862 59521270 166 18343019949115768245 636775 8 18272652381732607187 6673363 416 17385441017468135077 9663363 56 18333448743408720840 9937071 3 12895076219328206164 9962374 69 14907888397228431136 > 697.21 47.66 1.82 1.57 28.85 1.28 -0.33 4.56 24.96 -2.24 0.57 -1.57 -0.17 -1.01 > 1504.164 > 385.4 > 2 5 10 $$$$