58988092 -OEChem-05012417383D 41 42 0 0 0 0 0 0 0999 V2000 4.5472 -0.5803 -0.7788 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3890 -1.2447 1.0216 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5378 2.4202 0.9777 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0144 -1.2983 -1.9283 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 0.2012 -0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 0.6735 -0.1111 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7431 -1.6790 0.5150 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9512 0.9832 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8272 0.8218 -0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2935 0.4578 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2062 -0.4685 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9524 0.1531 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 -2.4805 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 1.3757 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5936 -2.8338 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2911 2.1182 0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 1.5925 0.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6767 1.5994 -0.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6323 2.4228 1.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4346 -0.9813 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9051 1.0866 -1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2841 -0.2037 -0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -4.1360 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 -0.7327 -0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8805 -2.4048 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6852 -3.2585 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5659 -0.1636 -0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1191 -2.0267 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6690 -2.9079 2.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 2.8079 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6712 1.8456 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3932 2.6057 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8983 3.3054 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7477 -1.9814 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 1.6919 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 -0.6022 -1.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9174 -4.3680 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0646 -4.0688 -0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 -4.9676 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6058 -1.6145 1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4069 -2.6402 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 14 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 27 1 0 0 0 0 7 40 1 0 0 0 0 7 41 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 20 2 0 0 0 0 12 24 1 0 0 0 0 13 15 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 15 23 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 22 2 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 M END > 58988092 > 0.8 > 1 46 14 143 136 125 197 74 56 33 236 135 155 225 223 190 218 61 117 21 138 101 42 168 193 202 120 53 196 192 28 27 104 176 154 131 141 39 78 195 137 162 24 233 146 19 212 183 98 126 207 186 204 115 84 12 69 129 149 164 199 92 148 106 211 160 15 166 25 215 220 41 63 73 187 167 140 81 64 151 89 75 87 57 201 229 48 118 34 10 77 158 205 191 194 150 122 145 11 217 237 17 66 108 49 68 179 36 153 67 230 45 93 165 13 222 142 58 88 182 216 161 109 184 38 23 174 9 128 200 188 60 178 171 59 156 157 103 32 228 175 134 3 110 54 99 139 85 72 177 219 111 112 20 208 79 124 16 40 96 119 221 209 35 231 100 6 102 206 123 227 90 31 91 18 213 83 214 95 130 235 29 22 76 65 232 105 172 94 62 4 189 173 5 226 50 52 7 37 132 82 30 180 203 127 26 86 147 44 71 198 55 121 113 181 185 2 97 210 159 234 152 144 163 70 47 107 133 43 8 80 224 51 169 116 114 170 > 32 1 1.45 10 -0.01 11 0.08 12 -0.15 13 0.28 14 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 24 0.15 27 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.65 40 0.42 41 0.42 5 -0.65 6 -0.55 7 -0.98 8 0.12 9 0.09 > 7 > 9 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 8 10 12 16 17 19 rings 6 9 11 18 20 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0384163C00000001 > 53.6107 > 45.689 > 10366900 7 18060145357704250736 105312 117 17604413147010310751 107951 10 17240486909702911539 11370993 70 18335410305499327793 11458722 379 18409448072787175939 12363563 72 17846227647773917788 13402501 40 18412267263239379750 13544592 145 18410854395208634313 13941206 138 17748827397500903955 14251740 79 18413114943696479163 14251757 17 18412831282718837602 14251757 5 18190194557897990046 14931854 50 18338519642699516814 15163728 17 16372389395973019151 15420108 30 16836024711211061353 15840311 113 12542072419900675471 17349148 13 15841558491416386812 18222031 100 17560801001141326724 200 152 17418372497893101601 20645477 70 18131630101841849412 21279426 13 18337952268713320663 21521239 73 18128517419226427023 21781051 124 17677062355967288995 22393880 68 18338504279896547111 23559900 14 18340482369676242208 3004659 81 18041560235783357178 3298306 158 18336254644461964495 5104073 3 17917710188572032689 59755656 215 18334292064041822791 6138700 20 18337668590619314554 9709674 26 18268145551223972841 > 443.74 11.27 3.49 1.21 2.8 3.3 0.26 -0.56 4.76 -0.02 -1.34 0.39 0 1.6 > 923.607 > 252.9 > 2 5 10 $$$$