208923 -OEChem-04272400163D 65 68 0 0 0 0 0 0 0999 V2000 -1.7179 2.7746 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0706 -0.0989 1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -1.6937 -1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 1.7738 -2.2332 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0289 -3.3614 -0.9021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6358 1.9354 0.0213 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6461 -0.0915 -0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5557 1.7452 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3233 1.6329 -1.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 0.3021 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 0.1860 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 3.3026 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 3.5845 1.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -1.1694 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 2.6208 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7468 -1.1690 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2430 -2.2972 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6251 -2.2506 0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1216 -3.3787 -0.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 1.6695 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3126 -3.3554 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0058 -0.0992 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2755 1.0417 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2593 1.1705 -1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -0.5675 -0.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9366 -0.8105 1.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9771 0.0457 -1.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -1.8721 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8150 0.9496 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0410 -0.3002 2.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4328 -2.3766 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6537 -2.6457 1.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9724 2.8027 -3.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0721 1.9194 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4098 2.4321 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1709 2.3149 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6377 1.7706 -2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 0.2201 2.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2316 -0.3758 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9613 -0.4956 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3987 0.0428 -2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 3.4500 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 4.0345 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 4.6011 1.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9587 3.6017 2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4865 1.5853 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3835 2.8791 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 -2.3645 -1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -2.2400 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8769 -4.2409 -1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9960 -4.1980 -0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 1.4687 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8718 -0.3529 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9811 1.7338 1.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7868 0.5797 0.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2591 1.3776 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6188 -0.9507 3.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5126 0.6881 2.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -0.2291 3.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0704 -2.0815 2.5406 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5129 -2.9096 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2130 -3.5703 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3536 3.6231 -2.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7722 2.4023 -3.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1780 3.1894 -3.6973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 31 1 0 0 0 0 4 24 1 0 0 0 0 4 33 1 0 0 0 0 5 31 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 51 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 208923 > 1.2 > 2 113 172 40 55 22 78 134 4 81 112 146 177 171 72 185 97 69 48 37 158 79 43 60 36 99 65 15 80 52 87 82 90 110 105 148 151 186 47 170 183 34 6 144 10 20 29 98 137 84 74 140 125 54 153 187 145 71 156 61 104 62 3 179 18 133 162 11 136 116 17 138 167 165 77 50 96 131 75 26 188 88 102 27 164 129 122 95 182 135 157 86 73 121 39 127 154 21 45 44 94 117 23 93 166 160 41 109 53 124 132 42 163 51 130 101 38 184 70 176 31 13 106 119 57 147 175 25 120 123 126 91 103 19 9 174 12 152 180 141 118 5 181 66 46 100 143 149 92 107 161 89 159 155 111 1 28 114 68 24 30 76 67 64 108 128 142 63 58 139 8 59 56 85 169 35 16 168 83 32 49 7 14 150 33 173 178 115 > 38 1 -0.36 10 0.37 11 0.37 12 0.27 14 0.1 15 0.28 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.03 23 -0.15 24 0.08 25 0.08 26 -0.17 27 -0.15 28 -0.12 29 0.28 3 -0.23 30 0.14 31 0.71 32 0.14 33 0.28 4 -0.36 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.81 7 -0.84 8 0.27 9 0.27 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 6 14 16 17 18 19 21 rings 6 20 22 23 24 25 27 rings 6 3 22 25 26 28 31 rings 6 6 7 8 9 10 11 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0003301B00000002 > 134.8615 > 50.781 > 10169797 241 17917152690040158534 10928967 22 18408321064378370619 11135609 12 18410291406690425264 11497681 19 18338241467233251934 11607047 141 16953979550783580393 117089 54 18411149029860288179 12107183 9 18129962117455098953 12422481 6 16845018896466149948 12655364 74 13223544928606282943 13103583 49 17346876741311552892 1361 87 17749112240058892275 13782708 43 18186801383220124362 13947930 73 18189046671668821010 13947947 140 18336829689017424535 13947947 63 11887391327427256670 14114206 34 15068622626090650036 14251764 30 18411140268427015731 14950920 106 17346874580932518603 15064981 113 14057004889214756106 15320291 9 17829887633770610883 15510800 12 18041844029551817387 15575132 122 8502356833254353765 15728490 83 18194972846016250978 16110190 28 17846217726620594136 16728300 4 17988363793247332479 19246450 95 17986413104921331473 19319366 153 17909832372807030276 19438510 23 10592044656671479501 20775530 9 18259985937905668675 21401589 2 11743840266194043005 2748736 6 9079113324136851762 2838139 119 8358262539993790192 3388396 114 16227485973570413652 3862424 121 16589738848676152899 437795 139 17313372418905836344 44062 13 18115021888325428533 445580 182 16988571182292095897 474113 269 18130781313963553255 4756326 101 14491325322613238846 484985 159 18195526983018222277 513202 73 18334303076464420905 56633871 153 18272932752137968335 6034566 193 8214140764007664853 6201320 221 17481686969469459175 6371009 1 11314294062934267510 6431902 208 18270955740084185238 7970288 3 18413670205648248130 9555976 147 17203065066497245251 > 639.82 18.69 4.59 2.17 9.14 0.12 0.51 22.32 -5.27 0.31 0.47 -2.62 -0.93 1.99 > 1361.973 > 357.1 > 2 5 10 $$$$