70619671 -OEChem-05092411123D 46 48 0 1 0 0 0 0 0999 V2000 2.4662 1.5183 -1.4683 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -1.3530 -0.4145 P 0 0 0 0 0 0 0 0 0 0 0 0 2.0825 0.6922 2.8151 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1062 -1.3416 -0.1538 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 -2.4766 0.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 -1.4862 -1.8352 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6690 0.8385 -0.9799 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8176 -2.7916 0.6866 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 -2.5797 -0.5271 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5761 -0.0456 0.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5629 0.1416 0.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6163 0.2741 -0.4251 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9790 0.1797 0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0514 1.4537 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6970 0.8310 0.6750 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8405 0.4825 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1237 2.7184 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2303 1.4431 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6573 0.2049 0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8587 -0.6032 0.5609 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1551 0.0567 0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7927 -2.0702 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7707 1.0051 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7286 -0.2868 -1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9598 1.6102 0.5263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 0.3181 -1.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5332 1.2666 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -0.6141 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5041 0.3094 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 1.9155 0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.8037 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 2.7157 0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 3.6282 -0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 1.3086 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 0.6639 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3055 2.3972 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6591 -0.4196 1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6541 -2.0720 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1061 -3.4234 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8332 -0.6046 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3329 1.2830 1.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 -1.0110 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4387 2.3492 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3623 0.0534 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7628 -3.7390 0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4584 1.7383 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 2 13 1 0 0 0 0 3 16 2 0 0 0 0 4 38 1 0 0 0 0 5 39 1 0 0 0 0 7 19 2 0 0 0 0 8 22 1 0 0 0 0 8 45 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 26 2 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 46 1 0 0 0 0 M END > 70619671 > 0.8 > 1 106 64 62 178 95 182 205 118 188 112 210 200 115 181 50 137 213 113 68 13 197 86 104 105 171 157 199 136 212 144 209 173 14 172 203 67 166 143 206 116 185 175 159 216 129 37 168 65 54 5 202 19 190 150 108 90 211 44 47 207 189 156 94 134 149 93 73 42 196 133 57 198 84 135 101 81 151 45 87 158 132 119 60 139 155 141 164 12 191 11 98 77 26 18 187 38 48 120 29 184 215 192 114 153 103 2 99 41 76 214 10 122 142 69 130 138 80 49 167 56 82 66 88 71 21 193 35 154 100 83 97 72 179 52 163 79 55 194 40 195 33 30 78 146 183 31 34 16 39 176 165 162 128 20 121 4 91 125 140 36 109 117 85 89 160 145 126 9 75 177 170 152 107 148 127 28 63 204 7 24 147 111 32 201 74 123 53 186 15 96 51 174 17 8 208 110 23 27 59 3 70 43 180 92 124 6 102 131 58 22 61 46 161 169 25 > 34 1 -0.45 10 -0.59 11 -0.65 12 0.44 13 0.3 14 0.23 15 0.28 16 0.58 19 0.57 2 1.24 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 37 0.37 38 0.5 39 0.5 4 -0.77 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 46 0.15 5 -0.77 6 -0.7 7 -0.57 8 -0.65 9 -0.57 > 6.8 > 15 1 11 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 14 17 18 hydrophobe 3 8 9 22 anion 4 10 12 15 16 rings 4 2 4 5 6 anion 6 21 23 24 25 26 27 rings 7 1 10 12 13 14 15 16 rings > 27 > 1 > 3 > 0 > 0 > 0 > 1 > 4 > 0435921700000001 > 35.624 > 80.443 > 10366900 7 17417817261547612521 10835480 77 18341045323961625456 11405975 8 18409451396733063226 11724838 91 8502357919996845016 11796584 16 18343588438632827310 12166972 35 12967130527283272363 12236239 1 17894347800397269417 12616971 3 16878213247124711704 12643181 29 18410855434791751730 12788726 201 17703237208885914377 13533116 47 18411699850946689756 13583140 156 17631165466961546339 146900 427 12324250468031839156 14848160 23 13470684837303474069 14849402 71 9367336025957615222 15183329 4 18408885101258490079 15188451 53 12103851133435882877 15537594 2 16950562173168207987 17349148 13 13182746974073136821 17844677 252 18335711554474074201 18222031 100 15626229017778627672 19489759 90 17489868216088379209 200 152 12463572885618648777 2215653 11 18060698381861527079 23198884 109 18412544323728155949 23559900 14 18341609343187388592 249057 3 18334579032022936798 29717793 49 18343303639329979892 300161 21 18336542806423069512 3004659 81 18342457011271528954 4073 2 18188214311638809842 5104073 3 18260545675133791376 633830 44 16878229774190385036 960060 61 18060138747433123012 > 512.3 15.94 2.43 1.59 9.88 1.12 0.33 -2.65 -4.04 -1.02 -0.1 -0.72 -0.32 0.04 > 1060.515 > 294 > 2 5 10 $$$$