60074547 -OEChem-03282419203D 52 56 0 1 0 0 0 0 0999 V2000 0.4204 2.9055 1.4688 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 0.6210 1.1476 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0756 1.5303 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3166 -0.5338 -1.7071 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9582 -1.5777 0.2073 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0938 -3.5401 -0.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0974 -0.6813 1.4856 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 1.2951 0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7800 -2.2402 1.5296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 -4.3631 0.4274 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7562 1.5685 -0.5947 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3150 0.1789 -1.0092 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7912 1.8864 0.5402 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9588 -0.4533 0.3323 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5070 2.5513 0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7025 -1.6201 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 -2.7527 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1835 -2.8447 0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 4.1679 0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 3.6463 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3057 2.5040 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1083 -3.1430 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 1.2301 -0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3475 0.4911 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3268 2.5134 0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1448 -1.0825 1.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 0.6331 -1.8977 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -0.8204 -0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8026 -0.6780 -2.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8477 -1.3917 -1.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7516 2.2888 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4261 0.2410 -1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2761 2.5003 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8219 -0.9045 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 1.8888 -0.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7519 3.4821 -0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3033 2.4347 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5561 -0.0086 -2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0675 -2.9813 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0101 5.0237 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 4.5247 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9595 4.4726 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 3.3839 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 3.2757 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7100 -0.3845 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7367 1.0240 1.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7019 1.1723 -2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4546 -1.3772 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -5.0376 -0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6543 -4.5547 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1978 -1.1443 -3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0493 -2.4091 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 11 1 0 0 0 0 3 37 1 0 0 0 0 4 12 1 0 0 0 0 4 38 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 16 2 0 0 0 0 7 26 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 46 1 0 0 0 0 9 22 1 0 0 0 0 9 26 2 0 0 0 0 10 22 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 17 39 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 23 24 1 0 0 0 0 23 27 2 0 0 0 0 24 28 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 1 0 0 0 0 28 48 1 0 0 0 0 29 30 2 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 60074547 > 1.4 > 1 16 107 90 82 33 92 19 113 67 64 97 98 58 93 105 104 116 54 37 29 99 61 45 74 96 76 95 5 87 32 80 25 38 68 103 8 59 35 43 108 44 56 77 23 12 4 26 55 91 28 111 42 11 14 115 13 109 50 34 20 3 106 22 62 57 48 89 51 73 49 102 31 88 36 52 81 18 30 24 46 69 9 41 79 10 70 85 78 100 75 66 60 27 94 71 47 39 83 6 21 40 65 63 101 114 72 110 84 86 53 112 15 17 7 2 > 41 1 -0.46 10 -0.9 11 0.28 12 0.28 13 0.28 14 0.54 15 0.23 16 0.11 17 0.04 18 0.23 19 0.23 2 -0.56 20 0.18 21 -0.18 22 0.41 24 -0.15 25 -0.3 26 0.47 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 37 0.4 38 0.4 39 0.15 4 -0.68 44 0.15 45 0.15 46 0.27 47 0.15 48 0.15 49 0.4 5 0.05 50 0.4 51 0.15 52 0.15 6 -0.57 7 -0.57 8 0.03 9 -0.62 > 7 > 18 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 8 cation 1 8 donor 3 5 6 17 cation 3 5 7 16 cation 3 7 9 26 cation 4 1 15 19 20 hydrophobe 5 2 11 12 13 14 rings 5 5 6 16 17 18 rings 5 8 21 23 24 25 rings 6 23 24 27 28 29 30 rings 6 7 9 16 18 22 26 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0394AA3300000001 > 64.6882 > 92.056 > 10119406 146 18335983066071079242 10675989 125 18048853244217453077 12156800 1 16894908167135273969 12293681 4 18340484577579316228 12422481 6 13220707106744068467 12539773 59 17703514384710942345 128993 33 18119518843648493165 13122387 1 18411410709279412293 13402501 40 18121211245209496205 14117953 113 16539606851460253564 14279260 333 17979925908992970678 14713325 29 18262523731271088082 15664445 248 16693803260536869477 17492 54 18042668667482810901 19319366 153 18266458702829180857 19930381 70 17619061081122662515 20764821 26 17689147237758528164 20775438 99 16833433647340142670 22907989 373 18045510960711676124 238 59 18266722735769479711 25265897 201 15603201164063537750 35225 105 18046096888787863717 437795 51 18118387666092559703 6287921 2 18117850905963219439 > 573.74 6.69 5.39 1.69 3.86 0.58 0.34 -2.41 2.02 -1.16 -1.42 -0.55 0.34 0.06 > 1251.848 > 315.6 > 2 5 10 $$$$