29055025 -OEChem-05062414523D 58 61 0 1 0 0 0 0 0999 V2000 3.1073 -2.5745 1.2596 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5657 0.8211 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -1.4265 3.1046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 2.6273 0.9336 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2642 2.4291 0.6989 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1563 -0.5246 -0.5958 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.1668 -1.6400 -1.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -2.0763 -0.2786 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6972 -1.9382 2.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 0.7533 0.0949 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6085 -0.4320 -0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6055 2.0894 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7007 3.0273 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7260 -1.1136 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5790 -1.3058 -1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9421 2.1953 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2500 -1.4967 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5119 -1.7357 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5751 -2.3131 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6409 -1.6093 2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4946 -2.1828 0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9044 -1.0178 -2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7970 -0.0977 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 0.8523 -0.6312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1834 -0.1968 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0614 1.7031 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0088 0.6542 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 1.6041 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0770 2.6625 0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6694 2.2627 0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 0.6384 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9121 -0.2968 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1051 -1.3584 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5282 2.1087 -1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 2.3441 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5972 3.2416 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7114 3.9777 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3074 -2.0155 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -0.3786 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 -0.7516 -2.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1272 -2.2514 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7557 2.4447 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3032 2.3133 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6759 -1.8889 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9836 -2.9864 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -2.8646 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1464 -2.0170 2.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4012 -1.2668 -3.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0018 -0.4687 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1533 0.8906 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 -0.9349 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0755 0.5196 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8056 3.4518 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6667 1.7267 1.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6365 2.9372 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1652 2.9990 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9742 2.4813 -0.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0043 1.2744 0.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 20 2 0 0 0 0 4 26 1 0 0 0 0 4 29 1 0 0 0 0 5 28 1 0 0 0 0 5 30 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 7 44 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 47 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 22 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 29055025 > 1 > 1 44 35 28 27 130 116 50 84 128 92 85 103 59 114 122 109 82 39 77 101 110 51 38 120 54 32 53 105 112 70 72 73 97 74 83 15 79 125 25 127 131 52 41 19 80 129 124 14 56 119 62 78 20 67 121 34 11 118 68 90 22 9 115 31 133 55 33 48 96 126 23 21 91 88 12 60 75 111 16 66 43 8 108 61 49 98 89 26 132 7 10 57 64 117 13 3 18 69 6 45 37 36 123 106 46 65 24 94 47 99 93 30 40 2 76 58 100 102 63 81 107 71 4 95 104 42 113 5 17 86 29 87 > 33 1 -0.38 10 0.28 11 0.27 14 0.41 15 0.64 16 0.28 17 -0.12 18 0.21 19 0.3 2 -0.56 20 0.62 21 0.5 22 0.14 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 0.28 3 -0.57 30 0.28 4 -0.36 44 0.4 47 0.37 5 -0.36 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.87 8 -0.47 9 -0.49 > 8.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 7 donor 1 9 donor 5 2 10 12 13 16 rings 6 23 24 25 26 27 28 rings 6 6 7 14 15 17 18 rings 6 8 9 17 18 20 21 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 01BB583100000001 > 99.5333 > 66.019 > 10006869 2 18191296084060698189 10692045 39 17676478411628039090 10816530 90 18054227619079440913 11070050 100 17313107415049565107 11578080 2 17532111473733060562 11954058 11 8790877489007639231 12633257 1 16515965981473912886 12895836 83 18131630097726002991 12895837 130 18270119165832291156 13402501 40 18341896298632637389 14251764 30 8862676693792483124 14705955 166 17534916478108232905 14739800 52 18262232227682507953 14747282 305 16515950502406777066 14849402 71 17895480228480244350 14904525 67 18055079766561543505 16112460 7 18114748251432535532 1813 80 12319734739770408251 19438510 23 18409449180751491097 19752476 56 18337112271957767567 20511986 3 17346310553596225758 20715895 44 18131070433137667764 21033648 29 18261120728890835558 21475661 188 18337114552448375460 22122407 14 18119819002408766225 244849 19 18190205454003530699 2838139 119 18271238447500264532 3411729 13 18408601439837646044 34797466 226 17988650641132568007 427121 178 17603590707342929527 5104073 3 17749389256727654987 513532 50 17703495645462603608 5385378 56 17894907408882108506 57527295 17 18335706091793229838 57527573 199 18259987097837385100 5895379 119 17771065990586842569 > 577.83 14.19 3.7 2.02 13.69 1.28 -0.47 15.47 1.32 -1.05 -1.17 -0.83 -1.51 0.62 > 1215.765 > 328.6 > 2 5 10 $$$$