40990887 -OEChem-04252401243D 54 57 0 0 0 0 0 0 0999 V2000 -1.3565 3.1284 -0.9717 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 1.1810 2.0911 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2105 0.4469 -0.5835 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1070 3.8810 -1.4888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3785 -5.0653 -0.5210 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2062 -5.4546 0.7462 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8096 0.8262 -0.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 2.4975 0.3720 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1352 1.1452 0.5683 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 1.8827 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1241 2.4140 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5699 2.1306 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4740 -0.5305 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7348 1.6494 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 1.8590 1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9839 1.2908 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 3.0393 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0989 0.1776 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3476 -0.6949 0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9764 2.6648 -0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8036 1.2141 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3846 3.2346 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9975 -1.7313 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 0.2596 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2833 -1.4148 0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3270 -0.9975 -0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7485 -0.8590 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6978 -1.8135 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9456 -2.7662 0.6466 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9894 -2.3490 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7325 -0.5877 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7987 -3.2334 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9961 -2.7660 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 -4.6593 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6571 3.3237 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1629 2.3077 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7460 0.9993 1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7287 0.6198 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 4.0455 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7650 3.3240 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6677 1.0691 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4718 1.8670 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1776 -1.0677 1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6915 -0.3305 -1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7645 -0.9892 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 -2.6152 -1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9834 -1.4756 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4603 -0.4696 0.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8414 0.2795 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5944 -3.4306 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0921 -2.6840 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8415 -2.3040 -1.4571 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3612 -3.3121 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5617 -3.5044 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 34 1 0 0 0 0 6 34 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 42 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 11 21 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 3 0 0 0 12 15 1 0 0 0 0 13 25 2 0 0 0 0 13 26 1 0 0 0 0 14 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 24 2 0 0 0 0 18 27 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 19 31 1 0 0 0 0 20 40 1 0 0 0 0 23 28 1 0 0 0 0 23 33 1 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 43 1 0 0 0 0 26 30 2 0 0 0 0 26 44 1 0 0 0 0 27 28 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 32 2 0 0 0 0 29 50 1 0 0 0 0 30 32 1 0 0 0 0 30 51 1 0 0 0 0 31 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 32 34 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M CHG 1 5 -1 M END > 40990887 > 1 > 1 44 17 72 96 129 114 116 48 40 155 73 145 150 122 36 88 154 27 19 156 54 142 130 59 100 126 175 182 90 22 7 78 47 124 180 113 82 33 107 37 148 179 132 169 83 104 115 177 138 146 70 93 125 67 97 159 168 135 21 56 121 45 6 165 136 4 152 86 128 170 23 76 16 71 89 94 160 15 105 62 51 75 176 64 162 131 106 111 9 140 68 58 32 79 2 55 84 119 108 166 141 171 3 38 49 92 63 127 80 43 29 139 39 110 173 65 77 134 143 149 87 60 158 85 53 172 61 133 81 66 167 137 99 31 91 30 147 144 118 174 14 178 95 109 164 25 41 5 69 120 46 157 34 98 74 161 26 151 153 52 8 112 50 117 163 18 35 24 102 181 42 10 28 57 123 20 13 12 103 11 101 > 46 1 -0.24 10 -0.2 11 0.36 12 0.12 13 -0.02 14 -0.11 15 0.62 16 -0.3 17 -0.15 18 0.12 19 -0.14 2 -0.57 20 -0.15 21 0.57 22 0.77 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.14 32 -0.18 33 0.14 34 0.98 37 0.15 38 0.15 39 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 5 -0.9 50 0.15 51 0.15 6 -0.9 7 0.33 8 -0.42 9 -0.55 > 7.4 > 11 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 donor 3 5 6 34 anion 5 1 8 12 15 22 rings 5 7 10 16 17 20 rings 6 13 25 26 29 30 32 rings 6 18 19 23 24 27 28 rings > 34 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 027178A700000001 > 101.5658 > 55.884 > 10169797 241 17844537815041129492 10369192 42 13840274649999564121 10391435 84 18341884200315789520 10940486 97 18260829298101357413 11135609 99 18413670223693007932 11200772 48 18261395511954987003 117089 54 17903081371502240747 12202916 173 17988357066732071757 12522641 68 17102541966334873396 12643181 29 18409725127857514608 1361 4 18267024045269095186 14420673 8 18410857651025797477 14444916 359 18339369557367921089 15230672 131 18336259025059685091 15274700 232 18267032661544431118 15347590 135 11815606524280037597 15352257 5 18272650104882832668 15419009 47 18409727365672574163 15439362 3 17833546792300563509 17492 89 18120936367824869577 17627616 140 18117556215256562314 17909252 39 17834961141313622705 23379529 103 18338236093343213977 23559900 14 18272360997143440177 23572383 38 18130796624588143934 249057 3 18335137566792870925 32027 91 18342734156483790841 3383291 50 18412265039300947179 354706 109 18128231494093540809 4017518 198 18338227160459948845 4073 2 18341326760626262232 4280585 95 18335419058395251004 437795 96 18272657839375953415 44880168 125 18129942420613947891 4625314 4 18411700955724235428 4874694 18 18342162342113093512 513202 73 18190190164705577051 54583773 228 18338243761036185436 6009941 240 18411696556532557668 > 659.26 21.56 6.32 1.14 43.48 7.4 -0.09 12.22 0.75 -10.26 0.59 0.38 -0.34 2.09 > 1430.977 > 362.2 > 2 5 10 $$$$