52549365 -OEChem-04192410093D 55 58 0 1 0 0 0 0 0999 V2000 2.3729 2.1107 -1.6012 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5931 -2.3425 0.9890 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1143 -1.5547 0.1254 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0309 1.3668 0.4986 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0023 2.9107 0.1043 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6023 1.7375 0.3504 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7811 3.8763 -0.4027 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9811 3.3178 -0.5036 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 0.2346 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4577 -0.1682 0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2086 1.2367 1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 0.3691 0.0555 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3188 -0.9692 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -1.5093 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 -1.6623 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3021 2.1603 -0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7120 -2.7427 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1061 -2.8957 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 3.1220 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1059 -3.4359 -0.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4586 -4.7550 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8409 2.0412 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9370 1.1151 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7363 -0.1801 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2025 1.5102 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8010 -1.0802 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2672 0.6101 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 -0.6851 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2702 -2.6665 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 -1.0717 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 -0.1122 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0409 -0.8167 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6200 -0.3262 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2020 2.0206 0.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6267 1.5332 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3973 0.7354 -0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 1.4508 1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -0.9817 -2.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -1.2551 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7203 -3.1537 -2.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6357 -3.4258 1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6615 4.1400 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5275 3.0596 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 -5.5651 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 -4.8969 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1030 -4.8301 -1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7392 -0.4524 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3885 2.5129 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 0.9860 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9592 -2.0589 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5561 -2.6186 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2879 -3.7071 1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0912 -1.8935 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3412 -0.8085 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7441 -0.2494 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 26 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 16 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 19 1 0 0 0 0 6 22 2 0 0 0 0 7 8 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > 52549365 > 1 > 1 91 50 73 147 14 131 176 13 74 121 108 173 119 169 82 32 107 116 155 145 5 93 48 172 59 42 100 114 33 98 18 87 89 80 25 67 143 170 133 24 117 175 35 47 43 41 31 77 81 6 140 165 162 164 160 123 112 66 166 52 70 168 63 92 16 55 103 128 102 153 8 76 142 64 148 171 111 58 17 4 38 104 174 9 178 28 129 71 134 60 57 46 12 118 144 157 15 54 132 10 135 137 20 29 2 39 36 34 3 150 21 127 126 85 40 152 49 125 167 37 61 159 161 30 136 130 75 115 27 101 149 44 122 105 11 113 51 45 72 53 86 120 62 141 139 84 96 177 180 65 26 158 22 179 56 154 138 68 19 90 99 83 95 156 151 110 69 124 97 146 7 109 79 106 23 78 163 94 88 > 43 1 -0.57 10 -0.2 11 -0.2 12 0.54 13 -0.14 14 -0.15 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 0.32 2 -0.36 20 -0.14 21 0.14 22 0.46 23 0.05 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 0.28 3 -0.36 30 0.28 31 0.1 32 0.1 33 0.1 34 0.1 35 0.1 37 0.37 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 47 0.15 48 0.15 49 0.15 5 0.58 6 -0.71 7 -0.42 8 -0.23 9 -0.19 > 9.6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 6 8 22 cation 5 5 6 7 8 22 rings 6 13 14 15 17 18 20 rings 6 23 24 25 26 27 28 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0321D6F500000001 > 85.978 > 40.601 > 108634 29 18334865982951354082 10939801 23 18263919020755064976 11421498 54 16845577474754793962 11828532 37 17750804440120403739 12202916 173 18334566988328504090 12596602 18 15913041075264140595 12838863 1 18335968840047774682 13122387 1 18121784915385613478 13150687 139 17972624310034212972 13402501 40 18410008853486642530 1361 2 18342174488486906623 13911882 115 18273217461462052812 14068700 686 18341325609617835200 14117953 113 18412266167985893694 14725015 67 18334565854503993515 14863182 85 18411987940748107892 15003188 105 18187925023884927370 17492 89 18196088833175159911 17909252 39 18057055605798305070 19930381 70 18338518539140964363 20028762 73 18272088335823878494 20764821 26 18191600832895252279 20775438 99 17616216244930384901 21133410 32 16888141734425329986 21197605 99 18341048639750029490 21315759 227 18260829280514585149 23559900 14 18410010992427783005 23572383 38 18337386037341438661 255183 313 17985799676359515874 3004659 81 17895186744517017865 4461854 278 18271815678062261038 463206 1 18267866271155047983 5309563 4 18412262852429415885 59755656 215 18334855013446280138 6433294 58 18410016567416658957 6823239 73 18126851499959114078 > 574.87 14.63 5.21 1.19 9.8 1.48 -0.18 2.68 1.96 -1.6 -1.14 -0.94 0.61 1.91 > 1230.186 > 321.4 > 2 5 10 $$$$