2423595 -OEChem-04262404143D 50 50 0 0 0 0 0 0 0999 V2000 7.2235 1.6470 0.9907 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0857 3.1681 0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5016 0.0927 -2.1681 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1363 -0.8715 -1.4091 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7010 1.5372 -0.3764 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4050 0.3957 0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1179 0.7185 1.9305 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4065 0.0957 2.3968 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1366 -1.8772 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2438 -2.1286 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1512 -1.4182 -0.8069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 2.2585 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7411 0.8597 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3161 -3.0408 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0794 -3.2868 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2926 -1.1425 -1.0188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6024 -1.6451 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 -3.7457 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1502 1.6193 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7164 2.1597 -0.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9283 -0.1300 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3209 -0.8104 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 0.4950 -1.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 -0.4468 -0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4797 0.3362 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8144 -0.3115 1.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4301 1.0626 1.4619 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0430 4.4095 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -0.5112 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7709 3.2776 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8040 2.2995 -1.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2426 1.0056 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2769 0.0875 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3133 -3.4116 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 -3.8454 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6389 -1.4845 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9987 -2.0264 -1.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3480 -4.6518 1.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2051 0.5810 -0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9947 2.1774 -0.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1678 2.0277 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7433 2.4653 -0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 1.8232 0.5292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9927 0.7256 1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2967 1.6146 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4911 0.0125 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4328 1.1123 2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5512 5.1442 0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0555 4.7610 -0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4664 4.3142 -1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 27 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 6 44 1 0 0 0 0 7 25 3 0 0 0 0 8 26 3 0 0 0 0 9 11 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 29 1 0 0 0 0 12 19 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 20 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 21 2 0 0 0 0 16 36 1 0 0 0 0 17 22 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 M END > 2423595 > 1 > 1 181 49 112 12 190 164 170 62 97 41 178 149 91 113 90 11 152 146 99 59 137 65 183 172 56 105 130 44 131 161 5 185 220 100 167 180 168 13 101 114 55 138 82 156 132 134 182 148 84 166 128 217 157 159 66 158 162 16 171 50 144 104 107 92 119 194 2 72 160 108 213 88 127 221 103 43 52 173 191 4 163 93 76 122 142 87 222 207 98 89 95 86 179 140 145 38 33 57 188 117 94 174 36 47 177 150 73 118 219 186 75 143 21 212 123 218 80 165 175 124 15 215 153 116 85 126 192 70 79 139 78 102 111 216 154 20 45 110 187 115 176 196 42 39 121 68 60 29 133 74 61 147 28 63 34 46 37 24 169 17 22 184 120 32 69 135 19 77 27 58 109 203 136 200 129 197 214 210 141 31 202 106 208 26 205 81 151 54 18 64 125 23 35 71 53 83 30 48 3 67 201 51 25 96 14 6 209 40 189 206 204 199 8 211 9 10 155 198 193 7 195 > 36 1 -0.56 10 0.03 11 -0.15 12 0.3 13 0.3 14 -0.15 15 -0.15 16 -0.18 17 -0.18 18 -0.15 19 0.28 2 -0.56 20 0.28 21 0.08 22 0.08 23 0.62 24 0.62 25 0.49 26 0.49 27 0.28 28 0.28 29 0.15 3 -0.57 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 43 0.37 44 0.37 5 -0.73 6 -0.73 7 -0.56 8 -0.56 9 0.03 > 12 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 6 9 10 11 14 15 18 rings > 28 > 0 > 0 > 2 > 0 > 0 > 1 > 3 > 0024FB2B00000001 > 62.1022 > 45.676 > 14931854 50 17703518722147934944 17492 89 9367045754655598111 17959699 21 18268991986953329219 18608769 82 18197506323435013867 19438510 23 18113622261784157033 195137 95 18341607114690536800 20554085 129 18131060559430315538 21033648 29 18259995863665033375 23522609 53 17314524819441449292 2748736 6 18335701671480201813 2838139 119 18200308947933657878 3918712 181 18337103463698145477 393628 179 18341319072245093961 5104073 3 17894351085768254627 563151 74 16805321080595410185 636775 72 18268427017986074924 636775 8 8790611433665355896 7808743 9 18335139851129500743 7970288 3 9871473093128021509 999808 66 11169912784075129813 > 532.83 20.59 4.26 1.52 11.57 0.69 0.41 26.77 0.86 -4.73 -0.15 1.18 0.16 0.49 > 1086.19 > 303.8 > 2 5 10 $$$$