70536792 -OEChem-05062417113D 67 70 0 1 0 0 0 0 0999 V2000 6.4096 4.5584 0.9804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6659 -2.2070 -0.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6757 -2.2408 0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7700 -4.7558 0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7441 -4.7901 0.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.0227 4.8664 -0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6994 2.6457 -0.3174 N 0 0 1 0 0 0 0 0 0 0 0 0 2.7841 0.3764 -0.1404 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8303 0.3404 -0.0133 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7420 2.5941 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0654 2.4432 -0.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9767 1.3773 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8261 3.7700 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 1.6253 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 3.2920 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6841 -0.9345 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7680 4.4195 0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3737 0.2830 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7120 -0.9433 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4185 0.2651 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 -2.2022 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 -3.4794 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6941 -3.4883 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4521 -2.2206 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6656 1.4850 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7274 1.4761 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 1.5802 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -4.6879 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 1.3319 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 -4.7056 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7173 -5.8988 0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6756 -5.9076 0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1902 2.4018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9045 3.7486 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4167 3.5815 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0404 2.0561 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6032 1.7116 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1769 0.7900 -1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3125 0.7601 0.5896 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8671 3.6118 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3665 4.4426 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2234 2.2114 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 2.1940 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7271 3.5179 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2108 2.6550 1.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2163 5.4173 0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3167 3.8293 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3178 -0.4835 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1429 2.4590 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2188 2.4437 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3523 -0.5256 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2745 2.1838 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2874 2.1501 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3155 0.7312 -0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3091 0.7498 0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2587 -6.8412 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -6.8567 0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4517 3.1669 0.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4736 1.8692 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5114 1.7956 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5790 4.3851 0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6376 4.2938 -0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1585 -3.8694 -0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1449 -3.9085 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7817 3.0027 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7162 3.0791 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9844 4.7291 0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 21 2 0 0 0 0 3 24 2 0 0 0 0 4 28 1 0 0 0 0 4 63 1 0 0 0 0 5 30 1 0 0 0 0 5 64 1 0 0 0 0 6 35 1 0 0 0 0 6 67 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 18 1 0 0 0 0 8 48 1 0 0 0 0 9 20 1 0 0 0 0 9 27 1 0 0 0 0 9 51 1 0 0 0 0 10 29 1 0 0 0 0 10 33 1 0 0 0 0 10 58 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 17 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 21 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 25 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 23 24 1 0 0 0 0 23 30 2 0 0 0 0 25 26 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 35 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 M END > 70536792 > 1.2 > 1 12 11 24 16 29 18 20 6 23 25 19 26 28 14 27 17 21 7 9 13 15 10 3 22 2 5 8 4 > 43 1 -0.56 10 -0.9 11 0.27 12 0.27 14 0.37 15 0.55 16 0.09 17 0.28 18 0.1 19 0.09 2 -0.57 20 0.1 21 0.4 22 0.09 23 0.09 24 0.4 25 -0.15 26 -0.15 27 0.37 28 0.08 29 0.27 3 -0.57 30 0.08 31 -0.15 32 -0.15 33 0.27 35 0.28 4 -0.53 48 0.4 49 0.15 5 -0.53 50 0.15 51 0.4 56 0.15 57 0.15 58 0.36 6 -0.68 63 0.45 64 0.45 67 0.4 7 -0.81 8 -0.87 9 -0.87 > 12.2 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 6 donor 1 7 cation 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 1 7 11 13 15 17 rings 6 16 18 19 20 25 26 rings 6 16 19 21 22 23 24 rings 6 22 23 28 30 31 32 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 169 > 04344E5800000001 > 106.7181 > 91.393 > 10050765 1 18338517564805815406 10411042 1 17329147967018727119 10675989 125 18338797788801934581 11135609 127 18266734685239435453 11135609 187 18411420605607034865 11136131 41 18260544524547786411 12522641 68 18130508621049945766 12539765 74 18272373048879175565 13008946 119 18343302604200963009 13248334 5 18122345679454142091 14400156 413 18121769535973883989 14415360 78 18339065095157368205 14790565 3 18410858728883506946 14937079 2 18265613170467646230 15152005 290 18410292535998032501 15230672 131 18409449229051178890 15400415 2 18410292514523085524 15439362 3 18337954493427148078 15890870 6 18411420609111302225 15927050 60 18412545422686500103 16087824 20 18049723211893126303 21057603 323 18268430315961620663 22311459 1 18049724315029035310 23522609 53 17388543980884225788 23523787 8 15626219117716130933 23729398 52 18122350073290107998 3383291 50 17253708795501123674 3627633 1 17618502520346502822 4073 2 18335705997793916393 4403749 210 18336833099674677033 4516262 110 18337664223471369301 563151 97 18411410744103192775 6695519 79 18195840477286985371 9896288 288 18118404188124956610 > 665.14 21.68 10.74 0.7 22.41 12.16 0.03 -62.9 -0.24 1.77 0.93 -0.74 -0.37 0.7 > 1423.571 > 364.3 > 2 5 10 $$$$