4108610 -OEChem-05251314063D 56 56 0 1 0 0 0 0 0999 V2000 -2.7972 -2.6363 -0.4989 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 0.5020 -1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 -1.5494 0.6236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 0.5919 0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9169 -1.3728 0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9544 -3.3828 -0.4849 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8660 -2.0384 -1.8172 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -3.3257 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1962 1.6005 -0.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 -0.7361 -0.1358 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 2.9365 -0.7627 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8035 3.3326 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4882 1.5233 1.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 2.9927 -2.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9800 1.2724 0.8947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7193 0.4585 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5673 3.2910 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4636 -0.0351 0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8605 2.3469 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8277 -0.2682 0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 2.1137 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7082 0.8063 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 -2.0045 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3906 -2.3416 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1726 -3.7454 -0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8739 1.7444 0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2393 -1.6207 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -0.4558 1.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 3.6669 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 4.3558 -1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3226 2.7035 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6339 2.4650 1.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9290 0.7833 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5837 4.0225 -2.4783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4289 2.6509 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0888 2.3833 -2.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0817 3.9169 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5854 3.6665 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6432 2.2719 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 -0.8840 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4976 3.3705 0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1807 -0.7538 0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8487 2.9959 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9911 -1.9908 -1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3116 -2.7739 -0.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2042 -4.1210 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0910 -3.2083 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0269 -4.5732 -1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9011 1.3883 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8606 2.3492 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6252 2.3298 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2422 -2.5424 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9271 -1.7291 0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 -0.3203 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6594 0.4759 1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 -0.6140 2.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 25 1 0 0 0 0 2 16 2 0 0 0 0 3 20 1 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 24 1 0 0 0 0 5 27 1 0 0 0 0 6 24 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 M END > 4108610 > 1.2 > 3 36 48 143 135 138 99 18 68 101 77 109 120 28 96 97 94 45 54 64 127 61 60 104 84 74 20 70 8 10 126 114 25 118 63 98 9 141 13 72 59 21 83 86 100 19 66 90 110 37 119 6 129 1 131 108 112 122 24 22 89 56 87 102 78 27 32 11 144 30 65 125 117 29 140 130 128 16 105 113 38 103 133 75 76 95 7 31 17 137 147 116 58 85 57 41 132 106 123 53 14 146 73 43 39 67 115 136 80 142 44 81 55 124 91 40 79 62 107 12 49 121 51 33 82 52 69 35 34 111 42 139 46 92 71 5 15 145 23 148 26 88 134 4 93 2 50 47 > 28 1 1.38 10 -0.73 11 0.3 13 0.44 15 -0.14 16 0.69 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 -0.15 22 0.08 23 0.36 24 0.66 25 0.11 26 0.28 27 0.28 3 -0.27 4 -0.36 40 0.15 41 0.15 42 0.37 43 0.15 5 -0.43 6 -0.57 7 -0.65 8 -0.65 9 -0.66 > 13 > 8 1 10 donor 1 17 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 15 18 19 20 21 22 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 003EB14200000003 > 65.9747 > 40.614 > 1100329 8 18411704249220262027 11045977 3 17845926339202418674 11135609 12 18337385045631670811 12788726 201 17345772810642958609 12839892 36 18196362839662704992 13004483 165 17973436612185986298 13083527 12 18338509854732455002 13140716 1 18342462564680080211 13899415 180 17749103383514411780 14117953 113 18267024942690634606 14251757 17 12108066614004141018 17492 89 18338804510505712171 17909252 39 17126248854394207412 17980427 23 18272358789661293550 1813 80 17968946267001705896 19319366 153 17546164563617696239 20600515 1 18128824044919497840 21033648 29 17842258294748926296 2132832 1 18338785840298311095 21421861 104 18266753543591168602 21859007 373 17824248311962306973 22113638 7 18266745688375643367 22393880 68 18197517292206176460 23558518 356 18117001185454585979 23559900 14 18342740706461560256 23598288 3 17988363805535986407 340366 18 18334018259612653453 56638632 33 18341037546091909680 67856867 119 18410292557641381808 9981440 41 17903083574682975848 > 529.03 10.84 5.13 1.48 0.06 1.24 0.34 3.91 -3.57 0.73 1.49 1.1 -0.44 -1.98 > 1053.939 > 315.4 > 2 5 10 $$$$