44201684 -OEChem-04192416133D 85 88 0 1 0 0 0 0 0999 V2000 -10.1007 1.3512 0.8509 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8020 0.0448 0.1285 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3046 -0.6476 -1.5821 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3025 -0.1604 1.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -1.0447 -2.3437 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8496 -3.6552 -1.3081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 0.3417 0.5090 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5861 -2.0326 -0.6023 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5154 -1.6451 0.2710 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5375 -1.5787 -0.0712 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7992 1.4065 0.1548 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5762 -2.6193 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 -2.5250 1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2426 -2.4818 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -0.6106 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1580 1.1398 0.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3468 -0.8917 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2319 2.7487 0.6045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9073 -3.5433 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8726 -0.5043 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -3.2143 0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7131 -2.9194 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8844 -1.4812 -0.9157 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4487 -1.7646 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6156 -0.2928 -0.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 3.2510 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7247 -1.3036 0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6050 -2.3905 -1.9127 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3198 -0.0968 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7859 -1.0512 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6227 1.0207 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1626 2.9107 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 4.0571 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9634 -0.4959 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8002 1.5761 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1424 3.3766 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4475 4.5229 -2.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9210 1.1391 0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3445 -0.2183 2.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9705 0.8178 0.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7847 4.1827 -2.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 2.2535 1.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 0.8960 2.9121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5716 2.1319 2.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2657 -1.0802 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2173 -2.1242 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9368 1.3932 -0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8154 -2.1325 -1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 -3.2657 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4194 -3.2857 1.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 -1.9080 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5795 -3.4329 -0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -2.7542 -1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0331 0.9053 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8112 2.0137 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6161 -1.6104 -1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7585 -0.1160 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1746 2.6899 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0286 3.5031 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4391 0.2891 1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5983 -4.4615 -0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6253 -3.8543 1.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2557 -3.9580 -0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9006 -2.1757 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7338 -0.5092 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5251 -2.6840 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7844 -1.1878 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6782 -2.1995 0.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5651 -1.9567 -2.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9995 -2.5503 -2.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7928 -2.0765 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7205 1.6260 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 2.2842 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 4.3273 -1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8746 -1.0860 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8064 2.5991 0.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 3.1107 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 5.1499 -3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6799 1.2474 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 -1.1751 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 4.5450 -2.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3101 -4.2016 -1.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0137 3.2161 1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2096 0.8017 3.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2791 2.9997 3.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 40 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 20 2 0 0 0 0 5 24 2 0 0 0 0 6 28 1 0 0 0 0 6 82 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 60 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 66 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 10 46 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 47 1 0 0 0 0 12 19 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 21 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 14 24 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 16 54 1 0 0 0 0 16 55 1 0 0 0 0 17 25 1 0 0 0 0 17 56 1 0 0 0 0 17 57 1 0 0 0 0 18 26 1 0 0 0 0 18 58 1 0 0 0 0 18 59 1 0 0 0 0 19 22 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 21 22 2 0 0 0 0 21 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 25 30 2 0 0 0 0 25 31 1 0 0 0 0 26 32 2 0 0 0 0 26 33 1 0 0 0 0 27 29 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 38 2 0 0 0 0 29 39 1 0 0 0 0 30 34 1 0 0 0 0 30 71 1 0 0 0 0 31 35 2 0 0 0 0 31 72 1 0 0 0 0 32 36 1 0 0 0 0 32 73 1 0 0 0 0 33 37 2 0 0 0 0 33 74 1 0 0 0 0 34 40 2 0 0 0 0 34 75 1 0 0 0 0 35 40 1 0 0 0 0 35 76 1 0 0 0 0 36 41 2 0 0 0 0 36 77 1 0 0 0 0 37 41 1 0 0 0 0 37 78 1 0 0 0 0 38 42 1 0 0 0 0 38 79 1 0 0 0 0 39 43 2 0 0 0 0 39 80 1 0 0 0 0 41 81 1 0 0 0 0 42 44 2 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 44 85 1 0 0 0 0 M END > 44201684 > 1.2 > 1 144 163 231 227 193 129 161 220 177 138 159 197 162 89 154 120 62 141 109 48 195 167 217 172 215 35 201 187 175 126 95 36 146 60 99 218 98 234 56 173 176 23 147 30 189 198 128 149 142 34 214 58 153 39 27 88 124 64 87 165 29 155 85 143 127 70 233 96 206 121 194 229 45 236 166 202 219 111 136 86 232 190 125 209 52 235 108 78 61 7 122 102 59 225 185 133 41 184 192 100 83 107 200 73 223 212 105 226 40 213 104 216 9 32 168 199 152 139 80 101 123 93 75 140 81 203 160 79 181 186 92 82 171 103 205 182 24 210 228 76 57 188 145 157 116 211 13 31 65 97 67 2 51 15 47 55 44 237 151 110 150 66 11 224 25 19 38 221 3 115 118 33 180 117 71 112 54 37 191 72 20 170 17 8 69 16 134 106 119 50 207 26 208 14 164 43 10 230 49 178 77 46 114 84 222 90 22 196 148 68 94 5 135 179 204 91 113 169 4 132 137 130 131 42 74 21 183 28 174 158 63 53 12 156 18 6 > 62 1 -0.19 10 0.06 11 0.3 13 0.14 14 0.06 15 0.57 16 0.28 17 0.14 18 0.14 19 0.14 2 -0.43 20 0.66 21 -0.29 22 -0.29 23 0.3 24 0.57 25 -0.14 26 -0.14 27 0.14 28 0.28 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 0.19 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 6 -0.68 60 0.37 63 0.15 64 0.15 66 0.37 7 -0.73 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 82 0.4 83 0.15 84 0.15 85 0.15 9 0.06 > 12.8 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 donor 1 8 donor 6 25 30 31 34 35 40 rings 6 26 32 33 36 37 41 rings 6 29 38 39 42 43 44 rings > 44 > 4 > 0 > 1 > 0 > 0 > 1 > 12 > 02A276D400000001 > 92.8703 > 50.75 > 10816530 90 18259987102026428724 12422481 6 18201433727276185064 12655387 17 17604693474624909788 13811026 1 18342455963589951371 14040221 8 14908181912116792003 14068700 675 18270967843286259421 14117953 113 18408037403711212021 14295345 954 17988926669215462822 14725015 67 18336540518181336730 15439362 3 18263370359403625901 15444296 7 18201716293296077815 15840311 113 17846778503093690974 23559900 14 18341049717559922107 24771293 8 18341036514766936353 4093350 32 17489868237051688247 > 858.92 24.34 5.34 2.12 39.14 3.14 -0.31 -1.18 -4.73 -5.58 2.72 -4.47 0.85 1.71 > 1803.71 > 479.8 > 2 5 10 $$$$