70596996 -OEChem-03282417233D 33 33 0 1 0 0 0 0 0999 V2000 5.4096 -0.5440 -1.4606 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3002 0.8728 0.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1766 2.1004 -0.5768 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5409 -0.3204 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1989 -0.3091 0.3688 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8163 -0.3329 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1200 -0.4825 -0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1509 -0.1398 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 -0.4025 -0.3021 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5872 -0.1845 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9338 0.9136 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2312 0.9891 0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2716 -1.3995 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5595 0.9476 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5998 -1.4409 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 -0.2674 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 0.4635 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6030 -1.2872 -0.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9432 0.2861 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -1.4484 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0438 0.8174 1.5808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 -0.9142 1.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8208 -1.2438 0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3501 -1.0438 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3244 1.0810 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8144 1.7578 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6954 1.9351 0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7799 -2.3207 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1210 -2.3943 0.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3348 -0.4907 -1.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 1.7234 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5503 2.8394 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8498 -1.2417 -0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 30 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 14 1 0 0 0 0 3 32 1 0 0 0 0 4 16 1 0 0 0 0 4 33 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 29 1 0 0 0 0 M END > 70596996 > 0.8 > 1 141 88 9 92 164 37 137 165 28 4 160 94 82 81 171 2 74 66 42 18 39 69 48 21 32 52 86 106 113 91 68 79 60 40 61 93 3 158 139 152 153 174 114 17 54 5 14 101 111 125 8 99 117 136 11 145 46 143 177 72 157 85 12 97 96 64 118 73 30 58 179 26 19 75 119 78 16 112 116 175 20 25 95 102 122 7 89 13 170 134 41 186 150 10 15 124 154 151 148 144 127 47 44 29 135 56 31 131 49 108 105 24 181 129 22 115 90 23 183 142 33 176 77 103 104 80 67 6 62 155 27 149 121 128 161 110 107 147 83 159 34 59 120 109 55 57 140 123 187 166 169 185 178 168 76 146 53 43 156 63 138 38 51 87 130 184 84 36 132 172 182 126 133 71 163 173 100 180 167 35 162 70 45 98 50 65 > 24 1 -0.68 10 -0.14 11 0.28 12 -0.15 13 -0.15 14 0.08 15 -0.15 16 0.08 2 -0.68 24 0.36 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.4 31 0.4 32 0.45 33 0.45 4 -0.53 5 -0.9 6 0.27 7 0.27 8 0.14 9 0.28 > 6 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 6 10 12 13 14 15 16 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 18 > 0435398400000001 > 25.5264 > 45.684 > 10014705 185 18333733502785218657 10680689 15 18335713744659436491 10912923 1 16443352009251894658 11046707 91 12823289079232648859 11128504 68 14476960125559761896 11287383 113 18202001053685080618 11401426 45 17968094239631092418 114248 4 18201719556848470050 12236239 1 17022618680532138643 13288520 33 11239996767894659465 13760787 5 16271932601668235594 14123238 8 15410898470277549762 14251718 22 18201998850008278450 17870717 6 18343032072837676399 1813 80 14548747226293303048 19489759 90 18333168375346441554 200 152 16271928198846806963 20300324 65 18410012130915876257 20645477 56 18334300829668874297 20645477 70 17489596619573600398 20871999 31 18410570665859195065 23035841 295 11815902262404644204 23402539 116 17967809483146601174 23557571 272 18412271609667090701 23559900 14 18341323500418933025 2838139 119 15213563608388441679 300161 21 18113611279194130122 34797466 226 18202289134290038948 351380 180 18334574659667199040 351380 3 14117516536611998871 42 15 8790886285274468594 441001 317 18408602552218487993 5283173 99 18340204085844505656 542803 24 17022906748431185598 573450 72 17967806150510332378 9971528 1 17748829597161884406 > 300.81 14.23 1.37 0.96 15.3 0.32 -0.05 2.16 -2.41 -1.45 -0.03 0.65 -0.06 1.03 > 605.167 > 176.9 > 2 5 10 $$$$