52856308 -OEChem-04262420413D 66 68 0 1 0 0 0 0 0999 V2000 -2.4300 0.6337 -1.1709 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8936 -1.8970 -1.9219 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 1.7197 2.4976 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 3.2862 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7847 -2.9497 0.3733 N 0 0 2 0 0 0 0 0 0 0 0 0 4.8361 -1.4291 -0.7428 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 0.6578 -1.3853 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 -2.9557 0.2335 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2939 -1.5855 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1853 -1.4954 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7234 -0.0791 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6108 -2.0529 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 -4.3735 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -3.8048 1.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4076 -0.5122 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1729 0.0348 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6384 0.8790 -1.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 1.5180 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3501 -0.3439 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3311 0.0684 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9825 1.3236 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 2.3045 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7553 -0.0875 -0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8132 1.9155 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4230 2.8965 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0334 2.7020 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2768 -1.1687 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6146 0.8415 -0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6579 -1.3209 0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9955 0.6894 -0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5172 -0.3919 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2962 0.9026 3.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 4.0744 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7112 -2.5655 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8048 -0.8353 -0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4432 -1.2660 1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 -2.1907 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 -1.7786 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6211 0.2057 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1374 0.6362 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1677 -4.8736 -0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -4.9918 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7841 -4.3589 -0.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -4.8621 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2956 -3.7535 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8793 -3.5408 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3655 -0.9394 -2.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7663 -0.4499 -2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 -1.6494 0.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0937 1.5253 -1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3699 0.8217 -0.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.8384 1.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6287 0.7052 1.3378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8858 2.4606 -2.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8672 3.4929 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6334 -1.9146 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2382 1.6989 -1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0645 -2.1638 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6650 1.4136 -1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5925 -0.5103 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 -0.1238 2.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2878 1.3519 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8475 0.8497 4.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 4.9426 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2236 3.4689 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 4.4610 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 12 2 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 49 1 0 0 0 0 7 20 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 22 25 2 0 0 0 0 22 54 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 52856308 > 1.6 > 5 137 20 104 108 167 173 38 116 96 107 101 13 135 170 88 78 47 83 70 33 11 145 60 92 97 130 159 89 17 73 153 67 141 30 12 172 55 3 157 148 21 113 39 22 90 77 109 82 119 1 8 52 143 79 139 98 65 151 28 158 112 164 6 171 99 152 168 27 34 23 147 2 66 106 72 4 169 36 111 166 25 138 93 165 35 125 121 80 26 41 86 10 124 132 146 85 63 51 62 57 84 142 128 155 102 126 120 59 45 117 75 42 129 134 56 37 118 133 123 50 161 95 31 122 7 68 110 144 19 162 40 154 91 64 140 54 18 150 9 53 71 61 49 136 16 103 58 15 160 105 74 69 24 114 163 131 156 44 43 94 81 127 29 115 149 32 87 46 14 174 48 76 100 > 41 1 -0.02 11 0.18 12 0.57 14 0.27 15 0.3 16 -0.04 17 0.14 18 -0.14 19 -0.15 2 -0.57 20 0.23 21 -0.15 22 -0.15 23 0.05 24 0.08 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 0.28 33 0.28 4 -0.36 49 0.37 5 -0.81 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 -0.73 60 0.15 7 -0.41 8 0.33 9 0.27 > 13 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 7 acceptor 5 1 7 16 19 20 rings 6 18 21 22 24 25 26 rings 6 23 27 28 29 30 31 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 032685F400000005 > 86.864 > 45.676 > 10675989 125 18411143571410483492 11204353 107 18263372528689723131 11408170 132 18337377255436689405 12522641 24 18272654571622427609 13533116 47 18342174454079013355 14681490 219 18411985732407346125 14725015 67 18408880712377062944 14931854 50 18338818736153945084 15183329 4 14620523371715284401 15322687 12 18335429006150964078 15781502 237 18270123392919387089 15890870 6 18261119608278729662 17852330 31 18118993454529326715 17909252 39 18270396079843487312 19026451 147 18338798893141987754 1979834 28 18339907294855876561 20465049 17 18187649149714076824 21344244 78 18118950413808238090 23559900 14 17894918434337197343 24893992 56 18334016115817954267 255183 451 18197784301775569894 4093350 32 17918278640963953071 4144715 1 18260831471992566737 437795 51 18408610279402885935 44317340 157 18413105061509838343 46194498 28 17968097564020877932 513532 50 18060694014090731568 552612 73 17969216734304525645 5776283 40 18192445275791861044 59755656 215 18408041827511709157 > 640.7 18.95 4.59 1.78 48.96 1.55 1.1 1.96 -4.2 -7.7 0.52 -2.74 -0.48 1.35 > 1343.9 > 364.3 > 2 5 10 $$$$