72677191 -OEChem-05082400293D 61 64 0 1 0 0 0 0 0999 V2000 5.3757 -0.0101 1.2781 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3181 1.7907 -1.1429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0545 -5.1005 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0210 2.5636 0.1578 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2199 1.9315 -0.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8619 -1.2007 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2036 0.1025 0.6551 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 1.7200 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9311 2.6593 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2715 0.3184 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2957 1.8182 -1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0639 2.2144 0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6515 1.2128 0.1651 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6094 0.1399 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5905 2.5392 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 1.7157 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -0.9861 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -1.9105 -0.1211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4118 1.0021 1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0088 3.6172 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -1.4913 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5773 1.6034 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4878 -3.2947 -0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8532 -2.8723 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1345 0.9779 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1904 -3.7600 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1175 -0.1930 1.7657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6721 -1.1494 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0575 -5.9581 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 2.4209 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5627 3.6932 -0.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5524 0.8284 -2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1538 2.3438 -2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 3.3128 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6668 1.9241 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3399 1.1228 -0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3968 3.5923 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2745 2.5251 -2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 0.6453 1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8215 2.2247 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7647 -1.6128 0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 1.8912 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7437 0.7051 2.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4882 3.4982 -1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 4.6030 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 3.6463 0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4611 -0.8256 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3416 -3.9328 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8601 -3.2460 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5139 1.8111 1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4018 0.4354 1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 -0.1442 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5681 0.7299 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6081 -0.6989 2.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9436 -0.8275 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 -0.9661 -0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4917 -1.7915 -0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0844 -1.7101 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6825 -6.9867 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -5.7929 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8126 -5.8789 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 22 2 0 0 0 0 3 26 1 0 0 0 0 3 29 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 6 41 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 19 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 48 1 0 0 0 0 24 26 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > 72677191 > 0.8 > 2 143 4 74 20 26 145 119 99 152 86 21 84 107 126 110 42 112 9 104 11 19 59 49 48 106 154 123 132 5 12 68 87 113 28 30 92 51 138 57 69 124 111 46 24 15 22 98 96 134 75 129 146 29 114 103 79 52 125 66 14 139 120 13 82 100 140 151 7 142 33 93 37 153 72 118 102 94 25 45 137 23 35 64 121 85 71 1 8 61 156 31 155 54 150 89 88 38 122 76 78 117 133 91 101 60 58 63 83 73 16 80 53 81 135 65 36 95 97 56 141 41 147 70 90 131 47 44 50 77 43 32 3 67 127 62 18 108 149 17 105 116 109 34 39 136 128 130 27 148 10 55 6 144 40 115 > 31 1 -0.68 10 -0.18 13 0.45 14 -0.33 15 0.3 16 0.3 18 -0.15 19 0.28 2 -0.57 20 0.27 21 -0.15 22 0.57 23 -0.15 24 -0.15 25 0.33 26 0.08 27 0.27 28 0.27 29 0.28 3 -0.36 4 -0.81 41 0.27 47 0.15 48 0.15 49 0.15 5 -0.66 52 0.4 6 0.03 7 -0.81 8 0.18 9 0.27 > 6.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 cation 1 6 donor 1 7 cation 5 6 10 14 17 18 rings 6 17 18 21 23 24 26 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 15 16 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454F74700000002 > 88.2474 > 61.068 > 10074138 170 17979322538584881338 10411042 1 17330831323425467543 1100329 8 18341327907308664080 11115154 58 16765608065722126871 11227688 84 17691956077513759030 11513181 2 18058742427690363391 11578080 2 17556853943397641952 11719270 70 18410852170689849289 12035758 1 18341039732578318434 12293681 25 17680744482262830571 12422481 6 18335131003407044553 12553582 1 16972525737992381183 12839892 36 18409438176844909689 12969540 37 18192439567062230447 13140716 1 18411984671460148839 13583140 156 17024282198802241892 138480 1 17978792307222646374 14341114 328 17917440860253607337 14787075 74 17987797544036340881 14790565 3 18267028430135812021 14863182 85 18336846228819605253 14866123 147 18339630244318180298 15475509 84 17468488461294523203 16728300 4 17606656069047916026 17138139 8 17556828598721099701 19319366 153 18272367586065506447 19591789 44 18267305322936195510 1979834 28 18263667150765872849 20028762 73 18272086123515255879 20739085 24 18261119594623889189 20775438 99 10884813998066703265 20775530 9 17903368000681896419 21133410 38 18201451311421661787 21197605 99 18264502856865395563 22956985 138 18047196250123978170 23559900 14 18193271884595755193 25222932 49 17313955263469630675 3380486 145 17473003704239843392 350125 39 18410293649101079964 392239 28 18059851779230281665 4340502 62 18201442505746726841 4403749 210 18264190556344229832 465052 167 17894633664567170120 563151 248 17632567250219803774 6438718 38 17701539747304686543 6442390 28 18411705425792933134 653340 110 17621593243284609024 9709674 26 17975974255264018821 9777508 108 17837768189967185264 > 559.27 9.22 6.24 1.23 8.71 11.15 0.13 -5.59 4.83 -3.05 -1.21 0.5 -0.67 0.29 > 1193.772 > 310.3 > 2 5 10 $$$$