42052077 -OEChem-05102419113D 62 65 0 1 0 0 0 0 0999 V2000 -5.3439 1.9543 0.1887 P 0 0 0 0 0 0 0 0 0 0 0 0 2.9981 -1.3309 1.8600 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -2.4248 -0.3430 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0164 0.7733 3.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 0.5467 -1.5222 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9593 1.3935 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7545 3.5267 -2.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1508 1.7468 1.7808 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4160 0.8106 -0.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7142 3.3450 -0.2369 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6858 -1.7046 0.7292 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6358 -2.3316 0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7237 -1.2616 -0.1139 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1334 -0.4891 1.1778 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6669 -1.6133 -0.5069 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1638 -3.0640 -1.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3978 -0.3353 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8569 -2.1119 -1.7239 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9360 -0.3541 2.1516 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9800 0.7962 0.7780 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9900 -1.8521 -0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -2.6713 1.8097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2395 -0.9756 -0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 0.4618 -0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2288 -0.2453 -0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6687 -2.7865 -2.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9703 1.1671 1.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1367 2.0353 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0599 1.3317 -1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5351 0.0925 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3507 2.9026 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4321 2.6680 -1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0594 -3.0672 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2955 -0.5291 -0.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9699 -3.3095 -1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -4.0101 -0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2132 -0.0689 2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 0.4822 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 -1.2887 -2.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9582 -1.2167 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7939 -1.9779 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2080 -2.8517 -0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4758 -3.6560 1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1438 -2.2701 2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 -2.8404 2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9107 -1.1303 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8078 -1.2842 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1710 -3.6918 -2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0156 -3.0788 -3.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 -2.1049 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 0.3446 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4521 1.4201 2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5871 2.0337 1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2434 -2.2412 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3510 2.2966 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 0.7424 3.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6466 1.0649 -2.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 0.0288 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3103 -0.6026 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7565 3.8032 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8406 2.0852 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3654 0.9622 -0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 42052077 > 0.8 > 2 55 38 27 22 8 39 45 19 12 14 13 40 48 51 37 52 36 25 4 23 7 17 21 5 50 46 53 42 41 16 20 26 30 15 9 54 10 47 18 6 28 44 24 29 1 3 43 49 11 33 31 35 34 32 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0281A9ED00000002 > 84.4347 > 71.258 > 10675989 125 17774721961544563776 11578080 2 17774148154124937960 11796584 16 9871743594821798417 1200032 147 17969239939627866044 12156800 1 15030148812112952570 12422481 6 17835777734786734754 12633257 1 17749373906376979168 12788726 201 17979909737897353071 13224815 77 17170939625412621926 13617811 41 17839442721134231663 14251757 17 14692566637478633725 14429115 67 10375877376595775037 14955137 171 16953354812554796146 15163728 17 18058748947993426207 15238133 3 18186518787694552434 17134984 74 11382954174527599113 17809404 112 15697712718376115742 17921350 177 17318432216450535484 17980427 23 18047442760357046736 20567600 9 17916027850420180913 20691752 17 16588578824815539364 20775530 9 12030695165973826028 21033650 10 18056482983277254930 21475661 188 18261115123789546637 21864079 5 18189614032848248660 25222932 49 7924755878892994473 3388396 114 17044570709127468173 340366 18 18342457002402201742 3797600 57 11891333149700740750 392239 28 16587740924051974025 439807 62 11023236838557773997 469060 322 14274578603260118643 474 4 18409168783980266073 484985 159 10804054610854583732 57527585 21 17830737912560683014 5895379 119 18267009747434210808 7288768 16 17024878297149807928 > 608.17 10.07 4.01 2.34 12.32 0.73 -0.39 10.41 1.26 1.29 1.81 -1.08 -0.18 -1.67 > 1295.905 > 343.9 > 2 5 10 $$$$