70522274 -OEChem-04252407383D 51 51 0 1 0 0 0 0 0999 V2000 5.6180 1.4859 -0.1325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6459 -3.1699 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3120 0.3442 1.8436 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 -2.1783 1.6880 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 -0.3026 -1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -0.2458 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4402 -0.4717 -0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 -0.1837 -1.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 -0.5258 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6604 -0.0746 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9859 -0.7904 -0.2867 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9238 -0.0182 -1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 0.0815 -0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3038 0.3906 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 -2.0953 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8627 -1.0779 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7116 1.3328 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0420 -0.9859 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8910 1.4248 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5562 0.2655 0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9819 2.6582 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8177 0.3634 1.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2981 3.7732 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3194 0.6137 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1727 -1.1377 -1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1713 -1.1270 0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 0.6279 0.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3102 -1.3892 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4782 0.3596 0.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3081 0.6780 -2.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4247 -1.0791 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 0.4158 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6737 -1.3159 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 -0.9315 0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6088 0.8221 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8736 -0.9309 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 0.8358 -2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9712 -0.9076 -2.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4709 -2.0583 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2012 2.2429 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5502 -1.8963 0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2805 2.4053 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 2.4441 1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1489 2.9565 1.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5317 -4.0010 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5909 0.3709 2.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3695 1.2765 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4831 -0.4803 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1176 3.4826 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4325 3.9861 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5804 4.6871 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 45 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 20 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 46 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 23 50 1 0 0 0 0 23 51 1 0 0 0 0 M END > 70522274 > 1.2 > 1 56 118 139 111 108 119 27 121 66 33 29 170 102 15 22 82 17 166 30 122 21 55 3 45 154 128 141 23 147 167 5 92 168 134 68 123 69 152 112 150 51 57 13 42 75 50 32 46 2 163 90 53 127 155 133 43 8 65 38 4 49 85 100 94 165 84 114 24 96 146 37 20 54 71 101 148 140 138 157 25 74 135 9 6 44 11 72 162 39 59 88 98 124 153 10 28 120 78 89 91 116 95 103 73 76 132 93 67 83 41 70 40 62 117 129 142 99 48 77 158 47 149 136 107 7 144 156 159 161 105 143 86 106 110 14 16 131 81 61 60 87 164 64 52 109 125 19 151 115 104 97 126 36 113 137 58 79 12 18 35 26 160 63 130 34 169 31 80 145 > 21 1 -0.43 11 0.12 12 0.14 13 -0.14 14 0.66 15 0.66 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.14 21 0.28 22 0.14 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 45 0.5 > 12 > 6 1 11 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 2 4 15 anion 6 13 16 17 18 19 20 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 043415A200000001 > 31.4686 > 30.767 > 10 15 18060422422139834679 10066227 49 8502383221797612729 11386260 185 11312054366296724762 11408170 132 12031244862037375515 125118 31 17988647367793079241 12596602 18 18409728448262698275 13533116 47 18187081707520340786 13782708 43 14201399387303001063 14251757 52 18060702814025384880 14251764 18 17775564256798377965 14849402 71 18341051938549163665 14933364 13 18343585140076383861 15183329 4 16200430269550006611 15419008 91 17603851305095590493 15716309 27 17749115474590888631 1577012 14 17704349987757071717 20281389 69 18342459210463596253 21130935 74 18334014978216064915 21150785 3 13912619237614882302 21315759 40 11818991881377847559 21344244 78 16298384682479616612 21360442 33 9943538396917595564 21521721 280 18410576205818686243 220451 1 18272083902943161550 23081809 10 17703496757954046655 23559900 14 10881983704864991743 29717793 49 10303814289373504702 3663271 9 18411980282531274927 397830 11 18187362138587578565 4073 2 18263364844401671946 504579 68 11959738153136637133 5104073 3 18188482463263172628 531348 171 8142096360051692941 6438161 24 8934732067591081116 68570916 9 18341890852819360343 > 449.85 27.88 2.68 1.41 29 1.31 -0.27 8.81 -11.26 -8.43 -0.32 0.15 -0.18 -0.82 > 892.833 > 266.7 > 2 5 10 $$$$