69840310 -OEChem-04252416433D 61 64 0 1 0 0 0 0 0999 V2000 -1.4144 0.7694 -0.3820 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5506 -3.0444 -0.1229 S 0 0 0 0 0 0 0 0 0 0 0 0 5.0021 3.6525 -1.2637 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4393 3.6824 0.8659 F 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 1.9169 -0.3075 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3569 -3.1942 -0.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9719 -0.8303 -1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9093 -2.6124 0.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7070 0.4020 2.0771 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9250 -0.2394 0.2151 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5718 0.1053 0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9329 -1.4073 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7181 0.9917 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -0.0157 1.9525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2863 0.8350 0.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 1.2709 -1.6369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3503 1.8252 0.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6958 -0.5447 3.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0343 1.3523 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7719 -3.0900 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5179 2.3836 -2.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0665 2.9379 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1503 3.2170 -1.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9630 -3.2244 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 1.0508 1.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2590 2.1546 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4246 -3.2600 0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1933 -2.9914 -1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0033 -3.1612 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 2.3535 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 1.5514 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5357 2.6552 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1942 -3.0270 -1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 -3.4046 1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 2.8887 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9695 -2.0535 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3707 -1.8960 -0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5124 -0.6145 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 -1.5120 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2861 -1.2020 -1.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3112 0.6561 -2.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2916 1.6193 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0668 -1.5592 2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0120 -0.5823 4.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 0.0923 3.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5803 2.6036 -3.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5583 3.5872 0.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 4.0839 -1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4120 -3.3053 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9371 0.4234 2.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4802 2.4487 -1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 -2.8994 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1776 1.3091 1.9351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6895 3.2828 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 -2.9593 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6761 -3.4655 2.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9424 -2.5414 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8773 -4.3174 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -2.2046 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4120 -1.1406 -1.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8881 -0.7013 -1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 20 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 6 29 1 0 0 0 0 6 36 1 0 0 0 0 7 37 1 0 0 0 0 7 61 1 0 0 0 0 8 37 2 0 0 0 0 9 14 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 21 1 0 0 0 0 16 41 1 0 0 0 0 17 22 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 25 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 26 32 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 34 1 0 0 0 0 28 33 2 0 0 0 0 28 52 1 0 0 0 0 29 33 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 35 1 0 0 0 0 31 53 1 0 0 0 0 32 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 69840310 > 1 > 1 131 89 164 23 91 149 60 147 116 113 114 166 4 127 193 80 61 90 20 99 105 40 109 104 51 5 108 134 133 97 115 188 145 6 7 2 159 117 16 71 189 167 86 70 181 3 43 8 152 28 170 102 98 128 24 84 14 142 33 67 171 17 175 138 81 179 49 88 180 132 32 139 103 55 35 121 111 69 30 58 47 192 130 146 46 66 9 191 173 141 11 151 18 183 10 185 13 41 74 107 96 187 110 53 144 101 161 157 48 73 190 129 56 63 156 150 37 168 106 112 143 79 72 148 172 59 64 38 68 39 87 153 50 62 76 163 22 126 44 124 176 19 125 95 165 45 29 119 100 65 34 77 25 169 83 174 122 36 82 160 186 92 21 93 162 123 155 136 120 178 182 54 26 57 12 177 27 184 135 118 85 31 42 158 52 78 15 137 75 140 94 154 > 50 1 -0.08 10 0.32 11 -0.14 12 0.23 13 -0.14 14 0.05 15 0.33 16 -0.15 17 -0.15 18 0.18 19 0.05 2 -0.33 20 0.1 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.14 35 1.16 36 0.34 37 0.66 4 -0.34 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 61 0.5 7 -0.65 8 -0.57 9 -0.57 > 10 > 9 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 37 anion 5 1 9 11 14 15 rings 6 13 16 17 21 22 23 rings 6 19 25 26 30 31 32 rings 6 20 24 27 28 29 33 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0429ADB600000001 > 89.939 > 45.736 > 105312 117 18339359772815502157 10675989 125 18340207371436529808 11093857 51 17631724967930538446 11578080 2 18410301289916042605 12788726 201 17975964685923876603 13111901 51 18202290190467112625 13617811 41 17976538635589249623 14068700 675 17271711789990433459 14117953 113 18126003754761046782 14713325 29 18191303978484634611 14747281 78 18044383721223747993 15274700 147 16241830506994201508 15439362 3 18338511924865006765 15664445 248 17766563448075652471 16067689 134 17408260065935363673 17492 54 18269285555935933998 17852330 28 14078204864593519053 20771845 165 18408042905190350221 22121540 332 17677884622111348724 23559900 14 18201149971080879995 27425 322 17749387100321372681 3027735 51 17983295129450841403 3298306 158 18342731966224003747 4403749 210 17769084985396045112 508706 21 18191033502397072270 5265222 85 17764874992983068976 > 724.73 13.05 5.9 2.01 2.1 1.33 0.85 -14.44 -4.38 -3.64 -1.21 1.02 0.39 1.41 > 1543.606 > 410.5 > 2 5 10 $$$$