67265141 -OEChem-05092413043D 46 49 0 0 0 0 0 0 0999 V2000 -3.1192 1.6028 0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1139 0.2653 1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8073 -0.2132 2.2032 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0266 2.9352 -1.3507 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0105 1.2351 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3526 2.1603 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7643 1.4701 0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2753 0.4424 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1096 0.5612 1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4053 1.1360 0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 2.2581 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 1.3356 -0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1027 1.9332 -0.6331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -0.1117 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 2.8090 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8634 -0.7024 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4557 -0.5104 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3902 -1.0584 -1.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8236 -1.8557 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 -2.4038 -1.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 -0.9630 0.8082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3130 -1.4174 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9746 -2.8025 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0560 -1.1197 3.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9255 -1.9387 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 -2.3933 -1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3751 -2.6539 -0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8313 -0.2524 1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 2.9829 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 1.6020 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7381 1.9702 -0.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 1.8921 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 3.4594 -2.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1249 0.2169 0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4404 -0.7613 -1.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7706 -2.1664 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0969 -3.1409 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6033 -0.4087 1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2925 -1.2481 -1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2609 -3.8500 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7710 -1.6534 3.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3697 -0.5910 3.6794 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5478 -1.8752 2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9426 -2.1418 0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6391 -2.9530 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9634 -3.4142 -1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 6 2 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 2 0 0 0 0 13 32 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 23 2 0 0 0 0 19 36 1 0 0 0 0 20 23 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 67265141 > 0.8 > 5 40 111 95 122 117 113 112 94 102 90 15 87 127 18 128 34 84 70 44 124 68 30 104 75 32 28 16 119 19 56 105 52 123 125 106 77 3 6 65 99 57 24 93 64 76 66 55 110 69 14 67 26 25 100 103 73 58 38 62 98 85 50 43 45 91 118 46 39 78 51 107 131 120 109 7 29 9 2 31 74 108 101 89 130 86 71 129 114 27 8 61 33 48 88 116 97 121 132 22 4 42 82 35 17 13 115 49 96 53 12 47 21 37 126 80 10 23 36 59 54 81 11 72 79 20 60 1 41 83 63 92 > 40 1 -0.36 10 0.08 11 -0.15 12 0.42 13 -0.15 14 -0.14 15 0.16 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.28 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.36 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 -0.62 40 0.15 44 0.15 45 0.15 46 0.15 6 0.31 7 0.08 8 -0.15 9 0.08 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 14 17 18 19 20 23 rings 6 16 21 22 25 26 27 rings 6 4 5 6 10 13 15 rings 6 5 6 7 8 9 11 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0402627500000005 > 108.1623 > 40.635 > 10042902 136 18341901740798546894 11089746 13 8718561501194806721 11135609 12 18342459240159140919 11315621 136 18337112366758219926 117089 54 18194124255664700087 12293681 25 17969797464620374019 12422481 6 17917163719035703807 12553582 1 17822867351269431872 12633257 1 15267052700967730679 14251751 18 18272930518237847142 14429115 67 18202006546642530958 1454969 45 18409450324141278076 14848178 5 18273209785664658342 15209294 21 9799686012982970129 15361156 5 18189070724007592980 17492 89 18411418457706129295 17909252 39 18051692436816306275 19141452 34 18198345048278574264 19784866 240 18273217482351320337 20775438 99 17902779001261351027 20775530 9 18272923904178382166 21069387 34 18408891736703777328 21344244 181 18041842943300053883 21475661 188 8142075481583138454 22393880 68 17750214994465928797 22907989 373 15213297470138272165 23379529 103 18338515347864296967 23559900 14 18201704159364957729 23569914 2 12253870891937099838 23845131 108 10879991363213781149 249057 3 18337388232851033341 25122255 55 18273500052402695463 2838139 119 11458422435879583827 3004659 81 18408597084957033659 338550 245 18341894112340971798 392239 28 15410599377160530822 4280585 95 18334850572592774038 44062 13 18335697205225683013 46194498 28 17822848813694593397 463206 1 18199746010965988631 5326457 24 18342739641124813950 563151 248 18127149502144008473 7970288 3 18265329513241653374 9709674 26 18186808018791953648 > 533.06 13.18 3.57 1.75 0.45 0.02 -1.16 -12.93 2.97 -1.18 1.8 0.29 -0.3 -0.59 > 1179.704 > 284.7 > 2 5 10 $$$$