24980778 -OEChem-04252412353D 47 49 0 1 0 0 0 0 0999 V2000 -0.7988 0.9714 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -0.4072 -1.1941 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 3.0755 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 1.1746 -0.7492 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9689 -0.2822 0.0178 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1084 1.5490 0.0917 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4192 0.5091 -1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1764 -0.4297 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0639 0.6512 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3782 -0.2447 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1478 -0.9325 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5420 1.6922 1.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7756 -1.7610 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2805 0.0291 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 1.0685 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3491 1.1544 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1359 1.8272 0.1483 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5902 -0.9556 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1773 -2.3224 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4789 -2.6334 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9838 -0.8433 0.9934 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6842 1.7189 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5902 -2.3455 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3821 -3.0293 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5831 -2.1747 1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 1.8585 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4922 1.0820 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 2.5260 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 -0.0301 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0856 1.2848 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5504 2.0671 -0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 0.7106 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5175 2.1777 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 2.2788 2.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9199 -2.1339 -0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6015 1.0645 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2724 1.7274 0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 2.9105 0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5415 -0.4298 0.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2443 -2.8814 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1674 -3.6702 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8433 -0.4860 1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 2.8059 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5286 -2.8914 -0.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3728 -4.1138 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1307 -2.8540 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4169 0.0002 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 26 1 0 0 0 0 2 9 2 0 0 0 0 3 26 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 18 2 0 0 0 0 11 19 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 1 0 0 0 0 13 35 1 0 0 0 0 14 21 2 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 25 1 0 0 0 0 21 42 1 0 0 0 0 22 27 2 0 0 0 0 22 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 M END > 24980778 > 1 > 2 160 9 109 78 50 172 20 38 146 40 150 73 142 17 108 93 166 51 117 59 145 178 100 137 152 12 60 58 27 156 48 133 80 181 149 130 43 92 143 75 57 22 32 8 131 55 158 67 69 174 125 11 18 5 182 41 14 148 116 6 157 179 140 123 19 110 15 177 94 88 42 36 115 3 153 134 96 151 169 47 135 102 147 107 49 106 90 54 82 33 118 31 39 61 91 24 180 85 44 71 119 99 46 159 74 141 144 87 124 170 26 112 114 120 164 121 1 29 95 165 173 7 13 21 65 25 97 4 86 45 62 126 175 63 64 104 101 68 28 76 77 37 128 167 155 138 70 171 132 35 23 84 113 30 105 168 129 163 154 81 34 122 111 127 52 176 162 89 53 139 56 136 66 79 72 98 103 161 10 16 83 > 39 1 -0.43 11 0.31 13 -0.15 14 -0.15 15 0.34 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.18 23 -0.15 24 -0.15 25 -0.15 26 0.71 27 -0.14 3 -0.57 31 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.62 6 0.34 7 0.44 8 -0.14 9 0.57 > 8 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 10 11 18 19 23 24 rings 6 5 10 11 15 16 17 rings 6 8 13 14 20 21 25 rings > 27 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 017D2D2A00000002 > 65.1408 > 35.554 > 10258705 36 18259993695039800691 10280341 67 11026386973704711086 10299344 5 18273496775337068421 10533779 1 16055500258487278913 10740516 88 17969517072878294883 11135609 99 18412260636838227822 11273773 46 18336543829216012927 11409948 8 18270948096134428722 11463208 1 18335430083635199435 11991303 11 13623534597379882953 12166972 35 18186240644937808900 12592606 108 18271238418084405031 13248334 5 17979071909985116913 13533116 47 18343579668457211088 1361 4 18263645241789841171 13668630 136 18260264140106847404 13685833 64 18410009944308348980 13782708 43 18113892801879665581 13911987 19 12612742537548470881 13989917 61 18336548317546410406 14178184 131 18201153360407169663 14211702 104 18272656709978077350 14400156 162 18408893936818952555 14556957 393 13767920183632847023 14767858 380 13551183399335050685 15183329 4 14418135101736740653 15352257 5 18335420188150919907 15419008 91 18115846612024965269 15510794 2 18334007303235399453 16994733 274 10807932652494301471 17134984 74 17894909612490481882 1818759 1 18201726137397893830 18335252 98 18334577996450671072 19841028 212 18408039585707793994 20028762 73 18129093438887077886 20398071 356 18411984658960550863 20691028 202 9511167548021649698 21095123 293 11599707512082443754 21130935 74 18270399537714069267 21150785 3 16805041834769983372 21197605 99 18342458132696317478 21267235 1 18412827971546887684 21344244 181 18259705614123079994 21585482 310 18343311344369694134 22149856 69 18343868805602915136 22288116 15 14201404915263631897 24771750 20 17609502975083024828 3004659 81 18259979362885855044 33532 11 18410854373591243111 3383291 50 18410571799267221523 4169191 19 8358263665808140775 439807 62 18412825776496638088 4461854 278 17489586758376669006 44880568 143 17313098640083999981 46194498 28 17749382711202978724 465052 167 18272650151964092452 5283384 27 10303816471454196323 5470011 282 18113620109894889060 5718773 13 18410291381094272290 58083652 198 17060327557626647697 5937810 71 7997707402493144471 6327066 14 8502652606034898185 6328613 192 8358259246054496055 636775 8 18339930321109285406 999808 66 18335139817481723919 > 528.08 28.32 3.15 0.97 8.48 1.11 0.02 21.88 2.14 -2.18 0.4 1.72 -0.06 1.21 > 1136.193 > 288.4 > 2 5 10 $$$$