60431433 -OEChem-03282416423D 45 47 0 1 0 0 0 0 0999 V2000 3.0960 0.9411 1.6822 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 -0.9595 2.1956 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2801 -2.4261 -0.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0168 -1.1303 -0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -1.6454 0.4308 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4085 -1.4526 0.2592 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3427 -0.3968 -0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 -2.8541 -0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -0.9050 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 -0.6033 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6400 0.7478 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6644 -1.0576 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9081 -0.5780 -1.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0313 0.9636 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6520 0.6720 0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -0.0873 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 1.7114 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5017 -1.4882 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7708 0.3855 -2.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0682 1.5302 -1.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 2.2803 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2681 0.1764 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7699 2.5425 -0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6746 1.4940 -0.7594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 2.1393 2.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5439 -1.4891 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1066 -3.5904 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -3.1129 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6260 -3.0184 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 -0.1653 -1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4102 -0.9835 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9969 -1.9469 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.4391 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9560 1.4943 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -2.5862 0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7793 2.6246 0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2078 0.2473 -3.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7392 2.2803 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 3.1123 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9887 -0.6251 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0919 3.5667 -0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6988 1.7045 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9324 2.1276 3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1104 3.0301 1.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5269 2.1727 2.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 25 1 0 0 0 0 2 9 2 0 0 0 0 3 18 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 10 15 2 0 0 0 0 11 17 2 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 21 2 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 22 2 0 0 0 0 17 20 1 0 0 0 0 17 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 60431433 > 0.8 > 1 79 46 84 144 111 179 157 24 103 137 39 152 168 167 121 43 160 180 172 82 112 134 161 56 153 102 124 21 131 106 173 109 169 8 6 165 23 147 166 32 57 96 146 155 7 176 36 28 62 175 136 101 66 74 128 51 143 108 89 127 91 105 154 120 116 130 83 69 104 15 119 100 52 98 59 141 60 63 22 177 17 87 27 151 33 114 64 110 67 163 174 85 99 9 159 88 35 162 71 68 41 140 20 171 76 178 26 148 142 86 135 16 95 125 92 48 65 3 107 13 44 122 25 12 29 72 138 10 117 115 170 55 31 73 149 50 34 2 11 118 90 40 78 132 54 123 139 53 113 14 37 133 97 145 45 81 94 126 158 156 30 129 19 38 75 70 42 164 18 47 77 150 80 58 61 93 4 5 49 > 34 1 -0.36 10 0.12 11 0.08 12 0.3 13 -0.15 14 0.03 15 -0.18 16 0.09 17 -0.15 18 0.54 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.57 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.66 40 0.15 41 0.15 42 0.15 5 -0.54 6 0.44 7 -0.14 9 0.62 > 5 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 6 14 16 21 22 23 24 rings 6 5 10 14 15 16 18 rings 6 7 11 13 17 19 20 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 039A1C4900000001 > 90.1414 > 35.548 > 10498660 4 18410862070521115544 10670039 82 18187089416802170796 10928967 22 13542467535737839357 11405975 8 18261672558625626243 11595378 159 16588299449814579693 11796584 16 9727366717987017887 12403259 415 18201161052086129377 12422481 6 15141786312041422127 12596602 18 16226055512858380313 12633257 1 16371008563644502436 13583140 156 18273494567713666887 13944108 23 16969417415023101661 14211702 104 10878834694820937637 14528608 73 18413388730787342021 14739800 52 18262220192968198496 14790565 3 17979077081542102449 14848178 96 18261395507491331116 15210252 30 18187654617572091340 15238133 3 18040994073189175712 15342816 4 12247677180102534536 15463212 79 17967811639953712251 15849732 13 17916014673930340414 15961568 22 18040720264075214868 17959699 21 18262237720729427445 19377110 9 16370732556329821763 20645477 70 17132111359840544128 20775530 9 14258858662522547316 21033648 29 18342737468071991272 221357 26 17775571918303161392 22393880 68 18273497887950019174 23227448 37 18408322203050690773 23557571 272 18338526330195672287 23559900 14 18198897011674257466 268830 7 16732701666222449358 2838139 119 18409164428825847732 341906 21 18187078481493349920 3472631 163 18260548879738790453 34797466 226 18131637806902252909 46194498 28 17915469508961341372 474 4 17458354030259605703 497634 4 17489040361168747931 5104073 3 17894917287100881931 633830 44 17530969050918159939 67856867 119 18334289838858516330 7808743 9 18187651370423106852 960060 61 15554443011391465144 9981440 41 18113623434189163250 > 486.92 13.05 2.69 1.65 5.62 0.13 0.42 -6.37 -4.66 0.56 0.2 -2.46 -0.52 1.23 > 1056.719 > 265.4 > 2 5 10 $$$$