20885133 -OEChem-05032420013D 56 59 0 1 0 0 0 0 0999 V2000 3.8468 0.1937 -2.0658 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 -0.5919 1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7958 -2.9182 0.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1502 0.2558 -0.1535 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.0720 1.6953 0.8965 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 -1.7079 0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3041 -0.7261 -1.2518 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8082 -2.0741 -0.6976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4200 0.4504 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1041 -1.9177 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9403 -0.8560 1.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6621 1.5549 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9916 -0.9806 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3918 2.4813 0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3571 1.9054 1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 0.4442 0.8052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 0.4002 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7665 -0.5985 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -0.6464 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 1.3505 -0.7884 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 0.2885 -1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4390 1.2880 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1256 -0.6453 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0463 0.3018 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2520 -1.8358 0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1151 -0.5211 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9566 1.3691 -0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0101 0.5476 1.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9309 1.4930 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0424 -0.3535 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9739 -2.7801 -1.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0437 -2.5196 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1824 0.8839 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3123 1.1175 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9145 -1.6312 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3869 -2.8737 0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2441 -1.2154 1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9022 -0.6818 1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3852 2.0270 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7270 1.4541 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 -1.2311 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6884 -0.1168 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -1.8177 -2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9918 3.4198 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2976 2.7804 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 2.6261 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7112 0.9821 1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 2.5283 0.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4989 -1.3395 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 2.1252 -1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6640 2.0166 -2.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3808 -2.4945 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1965 -1.2502 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 2.1192 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7692 0.6392 1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6282 2.3253 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 16 2 0 0 0 0 3 25 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 48 1 0 0 0 0 6 19 1 0 0 0 0 6 25 1 0 0 0 0 6 52 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 22 51 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 2 0 0 0 0 24 27 2 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 20885133 > 1 > 1 87 166 17 163 68 180 86 32 205 214 26 78 131 203 186 6 176 202 67 115 140 30 162 52 29 209 129 54 215 182 174 175 107 71 165 96 137 109 88 177 207 130 53 97 183 172 188 23 126 189 70 20 152 21 119 34 111 178 69 61 136 167 204 148 141 50 91 154 13 80 14 49 37 143 121 74 127 8 151 28 193 82 161 155 139 144 76 38 35 190 170 113 51 185 47 197 10 199 84 94 150 105 157 118 135 92 210 120 11 65 171 33 73 122 206 81 75 19 95 24 100 158 98 116 63 110 93 181 79 112 149 124 132 60 191 7 56 192 201 153 16 200 168 85 83 66 45 156 194 159 31 48 114 142 213 147 101 77 134 128 58 90 198 2 164 138 184 169 42 160 39 133 3 57 187 46 27 146 59 40 125 62 108 173 145 117 211 4 12 15 41 123 212 43 36 5 106 196 18 99 179 195 103 72 44 25 9 104 102 89 208 64 22 55 > 33 1 -0.2 12 0.27 15 0.3 16 0.54 17 0.09 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 0.1 22 -0.15 23 0.09 24 0.1 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 4 -0.81 48 0.37 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.55 7 0.27 9 0.27 > 7.6 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 6 17 18 19 20 21 22 rings 6 23 24 26 27 28 29 rings 6 4 7 8 9 10 11 rings 7 1 6 19 21 23 24 25 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 013EAE8D00000001 > 80.2253 > 45.686 > 10554248 39 16588315981459972702 10595046 47 18411138013146977625 10939801 23 18272368732510596734 11724838 91 18260829307070365632 11756154 5 18265052608611429291 12166972 35 18187930611685060029 12236239 1 18410013204467783197 12516196 113 18409168805059827456 12596602 18 18271525303954770656 13073987 5 18409168775168876341 1361 4 18412265047337630463 14251758 9 13045943503766957196 14251764 18 17821730559114341132 14849402 71 18338237201260900596 14856354 85 17916861439174024431 15064981 113 11819263499890008691 15119646 104 18260831501134210442 15183329 4 17603591832629454039 15461852 350 18411707586599417428 15475509 8 9727640531369937008 15728490 51 18342737446765751782 19377110 9 18343869904692153032 19958102 18 17095526214644726619 20511986 3 18336819793169381921 20567600 234 18335137614132144944 21130935 74 18336265635204121506 21223535 225 15936678273918529797 22149856 69 18337402538806555465 23569917 315 18260835877960048322 24771293 8 18187087256755588436 32027 91 17554340111343913775 3418910 222 17846789541419261856 34797466 226 17489595575780482940 4015057 19 17458357354892009541 4325135 7 17846218873461420636 44317340 157 12967130497946222312 4938544 92 16773528681547980417 5326457 24 18337108973570973639 5381727 24 18273210908001322666 59755656 215 12396288258176278520 6004065 56 18113903809395723992 6086070 43 14779547945584244605 > 573.97 21.79 2.28 1.58 4.51 0.29 -0.45 3.55 3.08 1.25 0.35 -0.09 -0.08 -1.74 > 1213.788 > 320.7 > 2 5 10 $$$$