69622926 -OEChem-03282408113D 61 63 0 1 0 0 0 0 0999 V2000 -5.5851 0.9379 -3.1266 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2769 0.6026 0.7553 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3774 -0.5942 -1.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2358 -2.2881 -0.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 -1.2120 2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3242 0.8268 -0.2890 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -0.5965 0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0428 -2.2099 0.5811 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3812 0.1313 0.8350 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9410 0.9897 0.1632 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3951 2.3639 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1295 -0.1389 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 2.5986 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9977 -0.2059 0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -1.8501 1.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2343 -1.6383 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0912 2.2302 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7256 3.1838 1.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 -0.3954 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3215 -2.9225 2.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -1.8558 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4039 2.4471 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5869 3.4006 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4261 -2.3580 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6517 3.0324 1.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6843 -1.0845 -1.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3099 -1.2545 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0121 -1.2434 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 -0.8288 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0327 -0.6577 -1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6600 -0.0430 0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0248 -0.7158 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8515 0.3646 -1.9457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2248 0.1935 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9475 0.7901 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8910 0.9220 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 3.1624 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4385 2.4748 -1.3485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 1.7071 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4835 -1.1715 0.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 0.0568 1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 -0.9116 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0146 -0.1403 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0863 1.7775 -1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 3.4726 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0165 -2.7628 -0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1790 -3.8830 1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 -3.0752 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6341 -2.6463 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0729 -2.9651 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0114 -3.0454 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2330 2.1593 -0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7801 3.8553 2.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6738 3.2001 1.3629 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8869 -1.4931 -1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2574 -1.7775 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6319 -1.2842 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 -0.9791 -2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4120 0.3873 1.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0668 -0.8276 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5848 1.5862 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 34 1 0 0 0 0 3 12 2 0 0 0 0 4 16 2 0 0 0 0 5 21 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 39 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 7 43 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 8 46 1 0 0 0 0 9 19 1 0 0 0 0 9 31 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 15 42 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 18 23 2 0 0 0 0 18 45 1 0 0 0 0 19 26 2 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 27 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 54 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 32 2 0 0 0 0 28 56 1 0 0 0 0 29 34 1 0 0 0 0 29 57 1 0 0 0 0 30 33 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 35 61 1 0 0 0 0 M END > 69622926 > 1.4 > 1 100 127 14 77 67 33 120 167 18 63 160 20 158 132 24 68 143 140 134 7 107 159 169 142 98 129 45 131 48 41 170 97 73 86 31 139 137 27 83 76 126 75 15 109 55 104 145 53 71 23 117 6 152 164 147 28 123 141 157 162 151 11 46 163 12 79 119 91 148 125 8 50 102 161 54 90 69 74 58 138 30 81 112 92 171 130 3 153 26 155 88 128 61 43 115 168 116 38 62 124 103 166 49 85 52 101 99 78 135 57 25 95 72 56 146 114 113 39 35 154 44 122 111 51 136 165 10 108 149 47 19 82 89 144 156 93 2 106 36 37 64 9 40 32 172 65 13 5 133 42 96 94 121 118 105 70 87 80 29 34 59 4 110 21 173 17 22 84 150 16 60 66 > 49 1 -0.19 10 0.33 11 0.14 12 0.57 13 -0.14 14 0.41 15 0.36 16 0.57 17 -0.15 18 -0.15 19 0.17 2 -0.19 21 0.57 22 -0.15 23 -0.15 24 0.2 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.16 32 -0.15 33 0.19 34 0.19 35 -0.15 39 0.36 4 -0.57 43 0.37 44 0.15 45 0.15 46 0.37 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.9 60 0.15 61 0.15 7 -0.49 8 -0.73 9 -0.62 > 13 > 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 6 13 17 18 22 23 25 rings 6 27 29 30 33 34 35 rings 6 9 19 26 28 31 32 rings > 35 > 2 > 0 > 0 > 0 > 0 > 1 > 6 > 04265C8E00000001 > 78.4555 > 55.826 > 10165383 225 17822008697592682567 10483366 6 18334575737239721763 12788726 201 18334575729351654298 12857493 111 18342459249055836344 13402501 40 18261670463493566117 13726171 33 16010418064817824629 13811026 1 18411699919898034776 14040222 275 18059586814762348236 14117953 113 18273218594853527335 14279260 333 18341047415494238583 15131766 46 15480389907693490376 15351339 4 18188760644495619115 15975801 100 16298929962853283213 16067689 68 15912771575115473790 16087824 20 18337391544239176249 21223535 225 18130794413297353089 21279426 13 18334851766182017813 21365058 27 13045939110184641681 24893992 56 18187649159095478027 3383291 50 18413385445644087202 4144715 1 18047473614737774842 437815 12 18412547647763551402 46939830 39 17676493881762915484 484989 97 18261115218099531249 6009941 240 17531249486813387778 6376802 137 17775292651113734536 9896288 288 17559120865258555888 > 668.2 23.8 3.55 1.84 22.95 2.28 -0.34 -7.8 -8.53 -1.59 1.82 -2.06 -0.12 1.86 > 1414.82 > 371.1 > 2 5 10 $$$$