22398295 -OEChem-05142414403D 55 54 0 1 0 0 0 0 0999 V2000 -5.3232 -0.6601 -0.6146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6128 -1.5507 -1.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0279 -3.6163 -1.2895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -1.3918 0.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3677 -1.0115 1.7781 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 -0.1966 0.2227 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6901 -2.2596 2.3468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3817 0.6972 -0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5304 -1.8976 3.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1622 2.0084 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6626 -2.8269 -0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 2.9082 -1.2327 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0553 -2.2147 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6617 -1.8377 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0137 -1.0342 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1610 3.4733 -0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3093 1.4146 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3507 0.2346 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2362 3.7833 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 3.2278 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4188 2.5010 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1193 2.6945 0.7563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2952 -2.4453 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1261 -2.0246 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2374 -2.0207 1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7581 -0.3951 2.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 -0.4110 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7280 0.3727 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4190 -2.8560 2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3179 -2.8869 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8777 0.2159 -1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 -1.3319 2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0635 -2.8042 3.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8715 -1.2918 4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6778 2.4899 0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2928 -3.1961 0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7447 -3.7039 -1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8873 3.7355 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8934 2.3691 -2.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7329 -2.9682 -0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4593 -1.9253 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 0.1182 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -1.4861 -2.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5344 -0.9758 -0.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6706 -1.2522 1.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 4.1133 0.4200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9671 1.1073 2.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3223 1.8125 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7076 0.4462 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8335 4.3532 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8233 4.4864 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 2.5998 -1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8944 3.1883 -0.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6435 2.0026 1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4986 -1.9554 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 42 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 22398295 > 1.4 > 1 64 89 61 25 109 95 9 11 67 42 79 14 93 32 86 123 145 3 117 29 23 39 136 140 84 10 70 143 66 75 37 12 76 52 90 26 134 115 126 128 118 51 28 78 35 33 98 124 5 72 83 49 69 87 50 112 85 106 110 135 30 114 8 21 159 96 44 153 45 102 47 74 94 119 88 130 156 80 56 81 57 149 91 58 77 147 46 142 133 116 154 18 6 144 107 68 127 34 105 122 152 146 19 125 150 121 132 62 48 151 111 120 22 138 131 2 38 99 7 43 137 155 31 54 92 139 41 108 20 65 63 148 16 104 59 13 53 27 101 73 4 40 82 141 71 103 113 158 129 100 60 17 157 36 97 55 15 24 > 28 1 -0.68 10 -0.29 12 0.28 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 31 0.15 35 0.15 42 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.42 8 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 9 hydrophobe 3 2 3 23 anion 4 11 13 14 15 hydrophobe > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 0155C55700000001 > 8.5778 > 35.578 > 10708813 3 17912079752950693596 108634 29 18260267430552930624 11828532 37 17604718918670243459 12100795 323 18195245757112542264 13402501 40 18410009909985546876 1361 2 18196924681535246855 13615921 28 17394137972889314186 13642711 20 17897696921321124079 14251757 17 18336826386028519528 15003188 8 18127116692672504000 19930381 70 18342170034088109141 20765182 20 18193862524018477641 373842 8 17906729559794201863 445580 102 18198341745659584252 > 455.72 8.98 5.65 2.13 0.11 3.03 -1.35 -0.71 -0.31 -1.55 0.81 0.79 -2.24 2.91 > 858.862 > 280.2 > 2 5 10 $$$$