57998877 -OEChem-03282421563D 42 41 0 0 0 0 0 0 0999 V2000 8.8215 0.7296 0.0197 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2178 2.3378 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6929 -0.4330 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1754 -0.8125 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6989 -1.5927 0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1184 0.3936 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2335 -1.1432 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 -0.0141 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 -2.3133 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5350 1.1620 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2892 1.1640 0.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4743 2.2585 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 -1.8754 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1042 -0.2129 -0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7410 3.6238 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 -1.5078 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7173 -0.6888 -0.1775 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5833 -1.0755 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5141 0.0865 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 0.2934 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4100 -1.5071 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3543 -1.3529 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8782 -2.3026 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8907 -2.1311 1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 0.9438 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 1.0856 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0555 -0.4276 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0425 -0.6038 -0.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8254 -0.6793 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7758 -0.5493 0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5411 -3.0488 -0.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5881 -2.8210 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0098 1.1204 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3539 1.4254 0.3291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7284 2.2899 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4021 2.0457 -0.2549 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4118 -0.1764 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7673 -0.9288 0.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7981 3.8942 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4696 3.6359 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1509 4.3913 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4591 1.4734 -0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 42 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 3 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 17 18 3 0 0 0 0 M END > 57998877 > 1 > 1 132 125 68 176 179 196 29 6 109 187 183 14 22 65 43 158 24 159 174 4 23 177 21 194 128 130 61 44 144 99 52 74 199 46 142 39 34 185 101 60 168 107 156 12 3 112 192 26 36 147 59 152 96 54 104 116 49 129 172 123 8 202 146 165 193 2 27 111 16 35 149 203 88 200 71 5 19 84 117 11 63 201 98 190 77 106 75 184 17 186 127 58 48 143 73 131 198 160 139 181 70 178 9 167 102 195 69 32 137 93 13 110 45 81 72 134 124 47 25 138 79 136 103 100 155 153 20 41 173 89 108 154 78 67 126 50 188 140 161 197 33 10 18 28 162 157 97 55 57 170 94 163 114 169 56 15 122 62 53 85 87 151 37 51 164 66 42 90 91 180 115 171 30 82 135 40 31 145 105 7 80 86 133 83 175 189 120 38 119 150 118 92 191 148 141 166 113 95 76 182 64 121 > 9 1 -0.65 10 0.66 13 -0.2 14 0.2 17 -0.2 2 -0.57 42 0.5 8 0.06 9 0.2 > 9 > 5 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 3 1 2 10 anion 4 11 12 14 17 hydrophobe > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0374FE1D00000001 > 0.367 > 25.43 > 11135609 99 8502362339354688635 125118 31 18334859472176507100 13167372 99 18336544919974273139 13668630 136 11023830565096162874 14251757 52 18335417963521157330 14344974 204 10954040164726456017 14671636 106 9079105666404951872 14729087 3 18408884048923242535 15690457 1 9439407917360863730 1768 4 18342185441148676113 20281389 69 18113332016521261278 20526848 3 18408323297782080159 20621476 66 18335702766928879470 20621476 8 18413111667438512774 21095123 293 18113625616491628348 21298829 104 18408888429615778765 21424621 283 18334295353401300331 21585482 111 18261952934449678205 22288116 15 17417519320357730567 246663 6 7925919183812143562 306946 40 17131539631902333632 33532 11 9655308025149755052 5718773 13 9151168753516069367 5937810 71 17846788369314585337 59567204 34 18413108351586714137 636775 72 18410292536293256137 636775 8 8502381057534191162 9980921 7 18113613449477026445 > 358.69 29.66 3.06 0.63 24.5 2.47 0 25.89 -0.44 -4.97 0.17 -0.24 0.02 -0.48 > 669.438 > 221.7 > 2 5 10 $$$$