67246507 -OEChem-04182404143D 56 59 0 1 0 0 0 0 0999 V2000 2.3570 0.0405 1.4265 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0940 -0.9338 2.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3685 1.4560 1.7105 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -2.0533 1.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -0.2444 0.1187 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.3544 -2.4190 -0.8432 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6947 -1.1477 1.3511 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2116 0.8341 -0.9298 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0404 -1.8781 -1.1693 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7196 0.2790 -2.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4065 -0.7416 -2.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2703 -1.6320 -0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3731 2.0225 -0.4885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1662 -2.1145 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 -0.3782 0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 1.8214 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7398 3.3141 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5332 2.9117 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0299 4.4047 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6252 0.6023 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3575 -1.6903 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5817 -2.7110 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 4.2034 0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8337 0.2706 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 -2.0221 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4159 -1.4804 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3039 -1.0417 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 -0.7599 -1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6197 0.3754 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4452 -0.0381 1.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9274 0.7501 0.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2262 1.2018 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.8083 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5608 -0.2141 -2.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4022 1.0876 -2.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3159 -0.2142 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6309 -1.1637 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3837 -2.3640 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1125 -1.7711 -1.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0758 0.8270 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6220 3.4845 -1.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3782 -2.4582 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4194 2.7546 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 5.4103 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2842 1.6324 -0.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8007 -2.4709 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3394 -3.1760 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1423 -3.4416 -0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7661 5.0522 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4091 1.0342 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9321 -3.0438 0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 -1.3000 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6090 -1.0604 -2.0441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9795 0.9670 -1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6568 0.2113 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5255 1.6314 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 4 14 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 26 1 0 0 0 0 7 30 2 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 23 2 0 0 0 0 18 43 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 31 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 67246507 > 1.2 > 1 97 179 192 117 98 36 83 71 99 22 168 24 150 128 60 81 107 91 114 103 137 151 93 153 78 172 9 141 37 181 116 28 171 14 48 193 39 200 53 122 146 120 89 112 94 204 199 84 69 4 119 27 133 167 125 21 95 62 186 12 154 127 105 174 149 184 19 52 92 156 75 195 173 205 11 163 147 121 123 76 190 50 178 20 185 2 25 104 207 118 139 67 155 42 177 18 203 134 31 33 180 108 38 85 188 132 110 47 113 189 65 13 58 54 194 55 182 16 90 206 44 57 56 64 7 68 74 29 202 176 135 169 40 5 136 142 106 43 124 138 73 80 100 49 145 140 109 10 86 158 32 143 102 34 159 96 17 198 46 175 144 30 166 77 161 59 170 82 88 148 51 196 197 70 23 61 162 35 66 164 3 129 201 45 79 41 111 101 165 130 152 63 72 187 191 115 157 6 131 8 126 87 26 160 183 15 > 44 1 1.45 12 0.36 13 -0.14 14 0.57 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 -0.15 22 0.44 23 -0.15 24 -0.15 25 -0.15 26 0.17 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.16 31 -0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 49 0.15 5 -0.85 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.73 7 -0.62 8 0.5 9 0.06 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 7 acceptor 6 13 16 17 18 19 23 rings 6 15 20 21 24 25 27 rings 6 5 8 9 10 11 12 rings 6 7 26 28 29 30 31 rings > 31 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 040219AB00000001 > 70.0101 > 45.691 > 10006869 2 18193826055773238647 10764073 3 17631742547415387350 1100329 8 18337675320869516565 11135609 187 17606976259208323812 11578080 2 16987413478484840024 12160290 23 17907538533974192620 12166972 35 18129376167703672627 12422481 6 17632298955970223284 12633257 1 18410576228052814253 12788726 201 18261949657330927074 13004483 165 18409440380447865034 14028597 1 17677034777665283538 14117953 113 18341335488316435749 14747282 305 17767709173119309202 14790565 3 17472978879477513476 14955137 171 18335710489179889923 15131766 46 15838986829120604864 15183329 4 18131634478107848170 15238133 3 18334306378766653703 15276724 80 18413669111201571740 1601671 61 18411698815733139814 16087824 20 18337391527106987877 17980427 23 17632028523744716577 21033648 29 17703499004101220619 21796203 349 18048919339769416809 3052486 1 18338248046042072109 345986 75 17969482875535605466 3552219 110 17895487968417559012 3737641 26 16515952675533887570 46939830 39 18130795576458251904 513202 73 18194127321948881738 5895379 119 17987535847657951865 59444896 2 17753086909947305796 6009941 240 17313103025762014011 6328613 192 18410578430759100726 7226269 152 18408043992138329063 77296 10 14261632849927160407 > 609.26 12.74 4.18 1.67 0.39 4.93 -0.03 -6.59 -1.86 1.69 0.26 0.04 -0.21 -0.46 > 1297.783 > 337.6 > 2 5 10 $$$$