56554211 -OEChem-05102419003D 56 59 0 0 0 0 0 0 0999 V2000 8.7246 -2.4517 -2.1156 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.0399 0.3543 -1.9257 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2033 -1.6027 0.0396 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8260 1.1996 0.6322 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2986 1.6091 -0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5062 1.2081 -0.7456 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4393 -0.0260 1.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6162 -1.6817 2.2154 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9086 1.4014 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8114 2.6306 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6424 0.1642 0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1599 2.3828 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -0.0034 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1351 1.0052 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0343 0.1406 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4654 0.8975 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0351 -1.2433 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8661 0.7230 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 0.5207 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7412 -0.4710 0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5950 -0.6954 1.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8679 -2.0447 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6989 -0.0783 -1.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6998 -1.4621 -1.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7719 0.7737 -1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 -1.1834 0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9648 0.0696 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0478 -0.9101 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9336 1.3639 -1.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2019 -2.5903 1.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6630 1.2647 1.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3199 3.4962 0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 2.8939 -0.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7941 0.2419 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0450 -0.7406 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0145 2.2713 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7830 3.2719 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -0.8741 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8419 -0.2393 1.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 0.5953 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6433 1.9716 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2949 2.2755 -0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -1.7122 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8733 1.7996 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 -3.1213 -0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3411 0.3891 -2.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7251 1.5370 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 -1.9478 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4581 -1.7861 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -1.8196 2.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7405 1.4699 -2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4146 2.3234 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3687 1.0799 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2010 -3.0383 1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0392 -2.1448 2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4961 -3.3993 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 16 1 0 0 0 0 7 21 2 0 0 0 0 8 21 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 21 1 0 0 0 0 20 26 2 0 0 0 0 22 24 2 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 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 28 2 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 56554211 > 1 > 5 100 46 72 81 114 37 108 12 110 17 11 82 52 21 80 92 18 107 85 48 16 6 60 69 27 104 90 39 14 67 83 57 58 97 63 76 113 102 9 59 36 15 47 99 86 94 45 8 55 103 75 91 89 88 101 78 30 74 111 51 62 54 49 79 44 50 71 29 64 66 93 115 109 42 43 77 41 65 87 117 106 33 84 35 56 4 95 73 105 13 40 112 116 26 96 53 98 70 7 31 34 2 23 19 25 1 20 38 28 10 24 22 3 61 32 68 > 36 1 -0.18 12 0.27 13 0.27 14 0.41 15 -0.14 16 0.72 17 -0.15 18 -0.15 19 0.31 2 -0.36 21 0.41 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.28 3 -0.36 30 0.28 4 -0.81 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.4 5 -0.87 50 0.4 6 -0.62 7 -0.62 8 -0.9 9 0.37 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 8 donor 4 5 6 7 16 cation 6 15 17 18 22 23 24 rings 6 19 20 25 26 27 28 rings 6 4 9 10 11 12 13 rings 6 6 7 16 19 20 21 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 035EF2E300000005 > 109.0396 > 50.782 > 10280341 67 11455351462124811043 10533779 1 13624397736210894398 117089 54 17842849820259926150 11761917 87 18130519586239030530 12166972 35 17489585688633984048 125118 31 10159703508150755570 13533116 47 17703503394137812192 13668630 136 18412543227757037058 13673619 4 18060135423761783240 13685833 64 18273215309351121696 13782708 43 18341044194221202616 13914758 101 17775283842272907881 14598715 104 10015590471579318595 14931854 50 18187083927902232874 150020 25 18407759231195255934 15131766 46 16412351373027890800 15183329 4 16805323280066856476 15276724 80 14273727439542403094 15352257 5 18342739632915168374 15510794 2 18409161130559632392 15510800 12 18272944803900720574 1577012 14 15864062166190591817 17134984 74 18259985968978294234 1768 4 11674887679643757846 20156587 128 17168707406950931654 2026 5 17987242136715820958 21095123 293 14779822707832618709 21130935 74 17844806082639892683 21150785 3 15791727529244547145 21267235 1 18412547634340891185 21307412 95 18408328791235285946 21365058 113 18334861636587505676 21585481 104 16153989024702565070 21585482 310 18201447977819613182 21682296 61 18059299777728421060 21792934 111 12751254587781719099 23522609 53 15719943606249586557 23559900 14 18114176488237428897 23569943 247 17702952405631795918 23576562 1 16806456979708350487 25269216 80 15864650447386547522 3004659 81 17676200303557658112 335352 9 17821718448087340581 397638 26 10591760961840280852 4340502 62 12607407689745372276 437815 12 18410009948698599720 445580 126 11386364872971751756 465052 167 17846501414381233764 474113 269 16988556875339671477 504843 32 12252196189867810152 5104073 3 11455351495945536668 5265222 85 17458630059270584650 54039377 194 17774729650659571750 5470011 282 18334862732098824892 563151 248 15554440804252951540 59682541 35 9655284969559887621 59755656 215 18040710368375222730 9831232 110 18335135406281214002 9962374 69 17489293210546808596 9980921 221 18042679503570196901 > 582.61 28.34 2.44 1.64 11.64 0.22 0.22 16.95 12.74 1.98 -0.26 -0.7 0.43 4.6 > 1247.674 > 324.4 > 2 5 10 $$$$