10117987 -OEChem-04192420073D 66 71 0 0 0 0 0 0 0999 V2000 9.3040 -0.6099 -0.3528 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2276 -2.2898 -0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9620 -1.4931 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2150 1.6237 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 0.7796 -0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 1.8126 0.6682 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0659 3.0122 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 -0.8973 0.2998 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9980 -0.5575 0.7186 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8627 0.6019 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3983 -1.6456 0.1346 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 -2.7603 0.6901 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0119 2.0316 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 0.2821 0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 2.0636 -0.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0994 0.2567 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2116 1.6490 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 1.7586 0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2861 0.4292 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3276 0.7580 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6581 -0.9129 -0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2643 1.4220 -0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5512 1.3268 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3505 2.7010 0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5909 0.4378 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0084 -1.2622 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6145 1.0727 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9865 -0.2694 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0039 -1.3999 0.5797 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3130 -0.6956 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7279 -1.0264 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6573 -1.8723 0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7224 -0.1101 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0713 -1.7937 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9094 -0.8587 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5556 -2.1791 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3033 -1.3853 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8399 1.3503 -2.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7185 3.0370 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0445 -0.0402 1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4440 -0.4553 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0566 2.2861 -1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7003 2.8707 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2614 0.8644 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3659 -0.7753 1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 0.7786 -0.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4431 2.5312 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7841 2.6692 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8831 0.9099 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9108 -1.6995 -0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0114 2.4757 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0565 3.4972 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2551 -2.3158 -0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3724 1.8499 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6745 -3.3830 0.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9835 -3.1884 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6030 -2.6299 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9970 -2.1486 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6193 0.9651 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1362 -0.9981 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3504 -2.7494 1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8989 -0.4830 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1018 -3.1097 -0.6857 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9413 -1.1588 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6355 -2.3295 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3973 -0.5738 0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 1 32 1 0 0 0 0 2 31 1 0 0 0 0 2 36 1 0 0 0 0 3 34 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 29 1 0 0 0 0 9 20 1 0 0 0 0 9 29 2 0 0 0 0 10 25 2 0 0 0 0 10 30 1 0 0 0 0 11 30 2 0 0 0 0 12 29 1 0 0 0 0 12 55 1 0 0 0 0 12 56 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 2 0 0 0 0 21 26 1 0 0 0 0 21 50 1 0 0 0 0 22 27 2 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 30 31 1 0 0 0 0 31 33 2 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 37 66 1 0 0 0 0 M END > 10117987 > 1 > 1 10 76 62 41 9 68 12 46 15 47 44 73 22 5 4 67 35 56 80 21 31 18 6 63 57 32 13 27 72 19 79 78 58 25 39 52 14 29 55 2 59 40 64 53 65 77 28 8 69 20 36 3 61 66 23 75 30 54 38 45 11 51 74 33 43 17 48 50 42 26 70 49 71 60 24 7 34 37 16 > 46 1 -0.36 10 -0.57 11 -0.71 12 -0.85 13 0.27 14 0.27 15 0.37 16 0.37 17 0.27 18 0.26 19 0.1 2 -0.28 20 -0.03 21 -0.15 22 -0.15 24 0.14 25 0.19 26 -0.15 27 -0.15 28 0.08 29 0.51 3 -0.56 30 0.52 31 0.14 32 0.28 33 -0.15 34 0.28 35 -0.15 36 -0.01 37 0.28 4 -0.81 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.4 59 0.15 6 0.31 62 0.15 63 0.15 7 -0.71 8 0.56 9 -0.58 > 10.2 > 15 1 1 acceptor 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 7 acceptor 3 10 11 30 cation 4 8 9 12 29 cation 5 2 31 33 35 36 rings 5 6 7 20 23 24 rings 5 8 10 11 25 30 rings 6 19 21 22 26 27 28 rings 6 4 5 13 14 15 16 rings 6 8 9 20 23 25 29 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 009A636300000001 > 96.2955 > 76.392 > 10100884 174 18408605868613748714 10165383 225 11241963790340029573 10580692 12 18411982439085165306 106641 1 11312063162948577773 10930396 42 13902191487655724275 11135609 99 18413109481252543572 11463208 3 18130230351396152830 11607047 74 18195527215379856428 11672396 167 18410293610256249564 11828042 58 18113621163327927465 12013929 94 18343585123661308122 12089408 11 18411987965806209585 12202916 173 18272657874531880503 12498461 61 18341895178104439897 12741549 16 16774080678992477617 12838863 1 18341331176047568063 15065858 18 18412819200970773345 15145343 6 17275383201793479416 15183329 4 17676207970506610168 15198563 99 15792006741206316268 15247644 1 17632860823877444174 15274700 232 18339365270896633943 155225 1 8862942780064694694 15706992 2 10881400916125196749 15890870 6 18334574655488958491 16728433 110 17775562053601877520 16992610 120 13045944603463221409 18603816 31 17418087781080876447 19302320 297 10952046762834396986 2026 5 18130230363062294575 21102433 48 18335416838905065674 212700 22 18412266129843351950 21360443 89 18411134715767531360 21792961 116 18259706714599519145 21792965 169 18114759226038768829 21895431 317 18410854314280041114 232437 2 18411419513909374694 23528940 14 18342736300294846654 23559900 14 18266738163994452257 23576562 1 15286219417516902941 3004659 81 18186798128157458777 335507 130 17988641887799483460 3986486 107 15647049348529517165 3991529 128 10737284628833106095 4339292 15 18342454833290567292 4353968 344 18409726241050811701 44389302 135 17918277540856597030 4760202 170 15357990005509479220 54039377 194 18411701006941661037 54131252 152 18334861598691584985 57828716 8 18060695109566466231 59521270 166 18113897118712305581 6081469 158 18113616811750454293 9663363 56 16272206358262071065 > 699.01 47.72 2.77 0.86 56.13 0.42 -0.01 -40.51 -6.65 -1.62 0.09 -0.12 0.1 -1.67 > 1529.948 > 381 > 2 5 10 $$$$