4230279 -OEChem-04252406233D 50 52 0 0 0 0 0 0 0999 V2000 0.5368 -1.3595 -1.9167 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6608 3.8433 0.4472 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6780 2.2392 1.6823 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0914 -1.0870 0.7361 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2606 0.5530 -0.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7923 -3.0540 0.4615 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2442 0.4732 2.3065 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5285 -0.4387 1.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6139 0.5710 0.0324 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0290 0.7069 -1.7826 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0421 0.2554 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2302 -0.5148 0.6112 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 -0.1903 0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5816 -0.0462 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7323 -0.8377 0.6904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0403 0.1291 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 1.7777 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 2.3991 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 1.8907 -1.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0782 -0.3626 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5322 2.6812 -1.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9914 -2.3105 -1.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7445 3.7876 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -2.4894 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8006 -1.9443 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9047 -0.9782 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9471 -2.4022 -0.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1553 -0.4699 1.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1976 -1.8942 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3018 -0.9279 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 0.1511 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1807 1.3259 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2240 -0.4099 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1039 -1.5830 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -0.0215 1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5543 -1.2670 0.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7103 1.0228 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6011 -0.1578 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7155 -0.7250 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 -1.8991 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1117 2.4659 -2.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7614 -1.8267 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -3.3060 -2.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4823 4.5663 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 -0.6236 1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8798 -3.1576 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9685 -0.7845 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0827 -2.2604 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3512 0.6728 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2025 -0.8701 0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 23 1 0 0 0 0 3 17 2 0 0 0 0 4 20 1 0 0 0 0 4 47 1 0 0 0 0 5 20 2 0 0 0 0 6 24 2 0 0 0 0 7 28 1 0 0 0 0 7 49 1 0 0 0 0 8 30 1 0 0 0 0 8 50 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 M END > 4230279 > 1.2 > 3 167 126 215 34 11 173 106 102 186 97 116 100 96 37 4 176 144 94 114 199 84 206 38 83 145 196 185 51 179 150 157 182 209 23 27 91 39 50 7 21 85 9 164 122 152 112 207 120 93 10 191 110 62 139 25 124 208 180 74 203 2 79 138 109 190 72 197 127 178 169 22 6 175 140 99 192 119 82 69 148 200 31 137 13 205 136 20 90 86 174 163 14 5 29 15 134 193 46 43 88 129 63 95 52 73 103 101 160 194 89 113 212 130 183 26 201 156 111 142 188 202 19 47 30 162 135 210 68 80 12 195 118 149 61 143 155 18 189 172 17 67 33 165 151 211 214 8 45 117 78 108 159 154 132 213 128 56 76 16 75 131 166 115 36 81 161 77 158 170 65 198 35 204 107 168 181 147 40 184 58 24 49 1 133 41 153 42 64 87 171 44 32 121 48 71 28 54 105 60 123 70 125 92 53 146 104 66 59 141 55 177 57 187 98 > 35 1 -0.37 10 -0.57 13 0.3 15 0.06 16 0.65 17 0.71 18 -0.05 19 0.12 2 -0.08 20 0.66 21 -0.15 22 0.29 23 -0.11 24 0.42 25 0.09 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.08 4 -0.65 41 0.15 44 0.15 45 0.15 46 0.15 47 0.5 48 0.15 49 0.45 5 -0.57 50 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.42 > 10 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 4 5 20 anion 4 11 12 14 15 hydrophobe 5 2 18 19 21 23 rings 6 25 26 27 28 29 30 rings 6 9 10 16 17 18 19 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 22 > 00408C8700000003 > 60.5922 > 55.964 > 10076449 9 18335977649278269767 10290309 65 18129945560140297622 11578080 2 17984427339355011129 11756154 67 18265894838175040559 12104220 1 17703792496359138688 12107698 1 18335420193031215772 12633257 1 18130517409122732161 12760667 363 18334855047711267642 12788726 201 18261381248279114530 13631057 29 18334007290102512682 14118638 360 17894907400840793474 14856354 85 18336831995720700638 15276724 80 18410009983780647996 15420108 30 17846499206330902183 17980427 23 17773603904859549383 21756936 100 15913325779966768982 2838139 119 11383837073674425442 4409770 3 18337099091072473149 513202 73 18260827064348428890 > 579.91 16.66 3.93 1.65 48.93 3.07 -0.22 -7.34 5.56 -5.46 -0.86 -1.4 0.13 0.29 > 1207.164 > 330.5 > 2 5 10 $$$$