56134717 -OEChem-04262418123D 54 57 0 0 0 0 0 0 0999 V2000 -0.7156 -2.6895 -0.8425 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2410 -1.4075 1.8160 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3796 -0.6130 -0.9024 O 0 5 0 0 0 0 0 0 0 0 0 0 7.7926 -0.3675 -2.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8123 0.5743 0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 -0.9994 0.2648 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7531 0.0593 -0.9640 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2517 -1.5821 0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2158 -0.2695 -1.2219 N 0 3 0 0 0 0 0 0 0 0 0 0 2.7513 -0.5463 -0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 1.1999 0.6478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7426 -1.5960 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 0.1841 1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 1.5599 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7187 -1.6303 -0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -0.9473 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2036 1.1407 0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1815 -1.7484 -0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0531 0.6342 -0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6521 1.2586 1.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4796 -1.0643 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3510 0.2457 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9499 0.8700 2.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9554 0.7371 -0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7996 0.3638 1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8468 0.2494 0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4645 -0.9761 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2906 1.8843 -1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0606 0.8983 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5023 2.5346 -1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3844 2.0427 -0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4711 -0.1916 -1.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -1.0410 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5343 2.0142 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1637 1.6320 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6711 -2.3952 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0700 -2.0546 0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6977 -0.1638 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5248 0.6685 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 2.5211 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 1.7847 -0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1571 -0.8526 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0104 0.0567 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 -1.8613 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2049 -2.7583 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6822 0.5510 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9997 1.6515 2.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 0.4122 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2986 0.9618 3.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8040 0.0713 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6135 2.2792 -2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7608 0.5314 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7593 3.4262 -1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3260 2.5526 -0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 27 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 7 48 1 0 0 0 0 8 21 2 0 0 0 0 8 27 1 0 0 0 0 9 22 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 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 28 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 30 53 1 0 0 0 0 31 54 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 56134717 > 1.4 > 1 12 118 42 65 80 71 117 119 3 79 26 54 21 123 88 19 122 9 107 93 100 25 16 57 89 53 81 4 94 87 110 39 62 73 85 92 61 124 2 114 5 37 60 76 36 20 75 99 83 29 47 72 112 52 41 106 91 55 13 108 86 115 95 50 103 45 8 70 35 58 125 40 27 30 96 66 101 69 127 64 68 23 113 121 59 14 43 48 63 11 126 98 18 77 78 32 82 109 111 67 120 38 24 34 6 74 90 84 33 10 7 97 46 105 116 56 49 28 102 44 15 51 22 17 104 31 > 40 1 -0.57 10 0.27 11 0.27 12 0.3 13 0.3 14 0.41 15 0.57 16 0.06 17 -0.14 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 0.44 22 0.13 23 -0.15 24 0.1 25 -0.15 26 0.09 27 0.69 28 -0.15 29 -0.15 3 -0.52 30 -0.15 31 -0.15 4 -0.52 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.66 7 -0.55 8 -0.66 9 0.91 > 8.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 7 donor 1 8 donor 6 17 19 20 22 23 25 rings 6 24 26 28 29 30 31 rings 6 5 6 10 11 12 13 rings 6 7 8 21 24 26 27 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 03588C3D00000001 > 86.6733 > 61.038 > 10 15 18113897144497517601 10299344 5 16515399686020295864 10577160 183 15410896223930468541 106641 1 11963394050683976036 10666366 153 18272938207120558516 10670039 82 17417815015928654809 10674148 151 18260263071493460512 11135926 11 17561090198353398823 11181472 205 17967817103141277300 11315181 36 12324231781600123623 12098696 120 18272368667848716615 12373685 5 14476967778574435180 12664476 115 18409164429553854441 13692114 37 11167949065779487972 14251764 18 16153425069109461842 14400156 413 17203319070894883912 14647877 103 17749102254365261773 14849402 71 15719683146663140236 14856354 85 16878226463177282227 14918687 75 14129353918343099337 15183329 4 17989487415718565034 15289351 153 18130504133262756194 15350500 55 18188760649350099797 15444296 121 17458350783981709379 15728490 51 11891337568910936528 1577012 14 18340193142404920423 15979999 66 12391508702310482747 18335252 114 17132111351593468648 19302320 297 17967536778894497333 19611394 137 17823146790769027129 21585482 111 18263360284059533773 21647283 7 17895195545400918277 21756936 100 18261666052694405147 22149856 69 12108057821973944822 23389318 12 11095876116583551698 23522609 53 16878236354397119102 23524908 199 17560802078824411284 2838139 119 18339633555521187581 3092352 35 16950564393925094642 3633792 109 17418097598664249942 397638 26 18412539946486536107 474113 269 16056605314474766542 57303763 176 17416977114331392568 5758199 1 16226046695221521425 59682541 35 10881404253251398014 9689198 14 18187085078547292224 9962374 69 11675174704019024987 > 589.58 32.56 2.16 1.52 10.34 0.07 -0.02 -12.27 2.81 -3.97 0.33 1.85 -0.17 3.43 > 1271.153 > 322 > 2 5 10 $$$$