3033677 -OEChem-05122414093D 51 54 0 0 0 0 0 0 0999 V2000 3.5369 3.0543 1.4675 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.2167 -1.5873 1.8599 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2589 -0.7851 -1.9253 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0169 -1.0842 -1.4962 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 1.4304 -0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2052 0.8344 -0.1551 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2008 1.0466 1.1588 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2644 1.4016 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8715 1.6835 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0937 1.6376 -1.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5320 1.0516 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7940 0.9938 -1.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8128 0.8672 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7899 0.0043 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9319 1.3546 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9715 -0.4204 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -0.4100 -0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9844 1.5790 0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9057 0.5273 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0862 -1.7454 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9675 -0.9091 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7030 -0.1637 0.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0116 0.1296 0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1922 -2.1433 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4759 -2.1210 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9481 -0.6182 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1550 -1.2057 1.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7197 -2.5762 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4549 -1.8262 0.6403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0572 2.0906 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6305 1.3647 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 2.7720 0.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9315 2.7211 -2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 1.2853 -2.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2765 1.3987 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6391 -0.0399 0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8504 -0.0996 -1.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0431 1.3194 -2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -0.2309 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0207 1.1734 1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 2.4472 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7944 1.0000 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8396 1.5697 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3414 -2.4841 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7665 1.5644 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7636 0.8582 1.0495 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3034 -3.1826 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 -2.7234 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5301 -0.0418 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1155 -3.5168 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4223 -2.1826 0.9818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 27 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 18 1 0 0 0 0 7 22 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 27 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > 3033677 > 0.8 > 3 186 68 194 133 195 157 177 185 210 121 93 31 188 171 116 10 39 101 225 105 21 108 190 115 40 168 23 147 55 85 184 5 205 120 11 62 84 228 198 233 27 187 146 159 22 125 123 230 36 164 203 180 56 216 153 130 74 131 217 189 9 42 51 98 54 179 137 166 129 218 113 33 75 135 12 156 199 231 104 183 90 97 207 14 102 208 172 118 37 232 26 139 88 52 111 48 152 128 178 63 124 43 202 4 206 169 191 221 103 106 155 18 167 162 89 132 65 134 154 219 95 100 94 235 34 110 142 226 238 6 182 59 200 92 107 1 79 151 76 140 223 214 122 86 215 119 8 141 170 150 41 173 234 145 82 7 112 160 69 224 25 53 237 71 174 158 45 148 80 72 213 16 212 87 176 29 57 181 47 91 161 77 143 32 81 197 114 222 35 99 229 220 193 58 236 61 15 46 201 30 204 165 73 38 44 149 49 227 136 126 209 138 13 2 196 192 83 117 70 17 144 50 19 20 24 127 67 96 28 64 211 66 78 109 163 60 175 > 36 1 -0.38 11 0.27 12 0.27 13 0.27 14 0.42 15 0.3 16 0.09 17 0.54 18 0.5 19 -0.15 2 -0.19 20 -0.15 21 0.09 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.57 4 -0.57 43 0.15 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 6 -0.42 7 -0.55 8 0.06 > 6.2 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 donor 6 16 19 20 23 24 27 rings 6 21 22 25 26 28 29 rings 6 5 8 9 10 11 12 rings 6 6 7 17 18 21 22 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 002E4A4D00000003 > 72.549 > 45.698 > 10 15 16702303455306583865 10029044 110 12894811186457308123 10280341 67 13541922144724125915 10554248 39 11747203642114470448 11135609 12 18412261744480353646 11387372 6 18115310107187335947 11991303 11 13768217129028705313 12166972 35 17458064871913846940 12342043 65 18335697235090422444 12616971 3 17274813684112524708 12778500 126 13110965298020324614 13533116 47 18342457075590731912 13668630 136 17749107781381217322 13673619 4 18334012791650131597 13685833 64 18409728444083775128 13782708 43 18261106361866339272 13911987 19 12757149078677807997 14294032 229 16444739438519044373 14400156 162 18412834577813153779 14420673 8 18260271871960817779 14556957 393 14273740594842699295 14767858 380 14923941249988073697 14849402 71 17917137421273224256 14931854 50 12251900378268444598 15183329 4 12829485935050845476 15348495 7 18200592622244853833 15350500 55 10303803290416200058 15352257 5 18407478872825672043 15419008 91 18115284748719297324 15510800 12 18113911458753824571 16110190 28 17988922310113756111 16992779 147 17558539460173724696 18335252 98 18260832639654049676 18608769 82 18187082866839880818 19377110 9 16774079566210266456 20105231 36 17775573035775140590 2026 5 18114179714164453427 21150785 3 13190342357036547537 21424621 283 12103850051167415021 21623969 137 18131915948704799470 21781051 124 16878237436565237291 21781055 127 15267079059752108432 21792934 111 18060415794842267113 21814621 53 18412258454847343665 2303208 19 18260259754903170245 23522609 53 16916226739915505393 25122255 55 18261115187834410538 3178227 256 18201998829224564462 3383291 50 18186803603945745971 392239 28 17847057804838211767 404807 78 17168155563145070426 439807 62 18335139765134975307 4461854 278 17489868233416605126 465052 167 18272082765804949548 504579 68 13479134588230910536 5104073 3 17917992741917746336 58083652 198 17846768633834514257 5937810 71 8718562605983226551 6009941 240 18339359648615092489 8863177 126 18410008858061294942 9831232 110 18187928339747126150 999808 66 18408604751653278079 > 566.7 23.68 2.67 1.55 6.19 0.08 0.26 -17.13 -9.57 -2.27 -0.56 1.12 0.19 2.69 > 1218.762 > 315.4 > 2 5 10 $$$$