22084068 -OEChem-04262421163D 45 47 0 1 0 0 0 0 0999 V2000 -3.0056 -1.5172 -0.5225 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5986 -0.0986 -1.4952 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0178 2.2830 0.6673 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 3.3420 0.3833 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6961 1.5937 1.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5099 -2.6749 -0.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5921 -1.1593 -0.6404 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9975 -2.6220 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8946 -0.3741 0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0599 1.2013 -0.9771 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2384 -0.3513 0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 0.9703 -0.5318 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6720 1.7236 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 0.7461 -0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 -0.5845 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2802 -1.1659 -1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8070 1.8968 -0.9454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1470 1.0027 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9145 -0.1428 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 2.2888 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9101 1.1053 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9221 -1.5677 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1437 0.3245 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0699 0.1380 0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3856 -1.4301 0.5437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2754 -0.6110 0.5617 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2540 -0.8824 1.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2351 -1.6466 0.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7862 -1.7876 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 0.5338 0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8088 2.2978 -1.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6682 2.4238 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 -1.7064 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3821 -1.8488 -1.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 2.2814 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8816 2.7467 -0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3210 0.7534 -1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7681 0.4696 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3364 3.1792 0.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2581 -0.0830 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 0.5567 1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2678 -0.5725 2.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1545 -2.0446 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1783 -2.2792 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 -3.3733 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 19 1 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 3 20 1 0 0 0 0 3 39 1 0 0 0 0 4 20 2 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 26 1 0 0 0 0 7 29 1 0 0 0 0 8 25 1 0 0 0 0 8 45 1 0 0 0 0 9 25 2 0 0 0 0 10 17 1 0 0 0 0 10 21 1 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 22 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 22084068 > 1 > 1 13 27 23 29 43 34 31 41 42 49 35 32 36 53 54 18 48 5 47 51 37 30 39 38 20 28 11 26 19 46 50 55 40 10 24 44 15 2 16 21 12 8 52 22 25 33 9 6 7 45 17 14 4 3 > 38 1 -0.08 10 -0.73 11 -0.49 12 0.28 13 0.18 14 -0.18 15 -0.14 16 0.46 17 0.3 18 -0.09 19 0.1 2 -0.56 20 0.81 21 0.62 22 0.63 23 -0.14 24 -0.11 25 0.72 26 0.09 27 -0.15 28 -0.15 29 -0.01 3 -0.65 37 0.37 38 0.37 39 0.5 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 5 -0.57 6 -0.57 7 -0.28 8 -0.65 9 -0.57 > 9.8 > 15 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 3 4 20 anion 3 8 9 25 anion 5 1 14 15 18 19 rings 5 7 26 27 28 29 rings 6 2 12 13 14 15 16 rings > 29 > 0 > 1 > 1 > 0 > 0 > 1 > 8 > 0150F9E400000001 > 56.7507 > 76.32 > 10 15 17917711344350530184 10076449 9 11314314936754998205 10299344 5 18187367606740231516 10319926 262 18273206496336972632 10533779 47 17274835631749121102 11387372 6 18261109711904744722 11409948 41 14635413946680047440 11456790 92 17346885571616640723 12592606 108 18186519904217348198 12838863 1 18270677697382917487 13668630 136 17386001801544280330 13673619 4 17822005420110630092 13947934 56 18260824899611754060 14420673 8 18412543185482402318 150020 25 12251908079840975778 15064986 96 17560522781829279670 15183329 4 17312821555560078778 15198563 99 15719656720141370775 1818759 1 17894635863331741930 19427546 20 9583508820402399537 19841028 212 17968375753610597240 2026 5 18114739344435091938 20982279 24 17676785261619941483 21150785 3 12757144692888431839 21267235 1 18334012800529781068 21304304 249 18260831535262100262 21315759 40 17822012000000332158 21987483 16 17840299249124077547 23522609 53 17898036593669828884 23569943 247 17751910325743144658 23576562 1 13335317431925268675 3383291 50 18408885161325657970 3504750 166 18272362126998985231 406291 66 18261390087158376450 445580 126 13470690347920529714 4616759 239 17489317404003187659 5104073 3 17987810605136870011 559249 180 18408319969145528684 9831232 110 18270405972108283942 9896288 288 18340771421233576665 9953998 17 17131830984634288087 > 543.74 28.07 2.76 1.07 36.79 0.62 -0.01 -22.14 9.79 -3.81 0.23 0.96 -0.01 -0.33 > 1157.835 > 301.2 > 2 5 10 $$$$