69440762 -OEChem-04262413083D 75 80 0 1 0 0 0 0 0999 V2000 4.9350 -0.3307 -3.2451 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3389 -1.1224 -1.9987 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5577 1.0214 -2.2438 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0320 -3.4883 0.8784 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.5112 -0.3648 1.8419 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4216 -1.7717 1.5392 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3483 1.9692 1.5906 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5391 0.1521 1.4865 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1060 -3.7407 -1.3644 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6910 -5.2154 -1.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 -3.0775 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4678 -3.6071 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3486 -5.3502 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 -4.8344 0.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 -2.1620 -2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0853 -1.6747 -0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 -2.1373 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 -2.7626 2.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8807 -1.5499 1.8102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7275 0.6953 1.5686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -0.6915 1.2706 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6297 0.6025 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -0.8244 0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4277 1.7248 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 2.1459 1.8844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3313 0.2867 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7793 1.5629 0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1341 3.6153 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 0.1081 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8628 4.1929 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7198 3.9368 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1915 -0.0878 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7355 4.9932 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4498 4.4810 -1.9298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9328 3.0830 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5593 -0.2490 -1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4653 5.5375 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2737 -0.1286 -2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3224 5.2813 -2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 -0.0085 1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4176 -0.2100 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3648 -3.2094 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 -5.6129 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4466 -5.8152 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3837 -3.9392 -3.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 -4.2520 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0315 -6.3990 -0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -4.7853 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0605 -5.5167 1.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4387 -4.8384 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9036 -2.0651 -2.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2269 -1.5274 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0376 -2.0277 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -0.5795 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9925 -1.6564 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1456 -3.3966 2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6195 -2.4934 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7440 2.7361 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9723 -1.8210 0.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0340 2.7364 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9422 1.8136 2.9086 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 1.5260 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3856 2.4381 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5807 4.1975 2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1866 3.7464 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0564 5.2011 1.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1061 4.2896 -2.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6606 2.0259 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5136 3.3660 0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6136 3.1931 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9774 -0.4058 -2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 6.1599 -1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1115 5.7045 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4890 0.0301 2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4873 -0.3332 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 11 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 2 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 25 1 0 0 0 0 7 58 1 0 0 0 0 8 29 1 0 0 0 0 8 40 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 17 2 0 0 0 0 12 15 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 16 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 17 1 0 0 0 0 16 53 1 0 0 0 0 16 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 26 2 0 0 0 0 23 59 1 0 0 0 0 24 27 2 0 0 0 0 24 60 1 0 0 0 0 25 28 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 32 2 0 0 0 0 30 31 1 0 0 0 0 30 33 2 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 32 38 1 0 0 0 0 33 37 1 0 0 0 0 33 66 1 0 0 0 0 34 39 1 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 35 70 1 0 0 0 0 36 41 2 0 0 0 0 36 71 1 0 0 0 0 37 39 2 0 0 0 0 37 72 1 0 0 0 0 39 73 1 0 0 0 0 40 41 1 0 0 0 0 40 74 1 0 0 0 0 41 75 1 0 0 0 0 M END > 69440762 > 1.4 > 1 22 55 100 152 115 153 85 164 166 160 122 72 74 124 86 110 65 159 84 48 24 111 35 128 47 62 95 34 18 52 133 165 170 146 142 57 148 123 106 168 121 43 127 161 66 17 9 97 71 126 11 145 75 169 78 167 105 63 143 88 87 137 7 171 58 150 46 56 42 147 76 98 82 25 89 19 77 120 141 134 129 154 51 163 41 149 117 162 54 44 101 69 102 140 136 90 96 81 158 37 83 172 91 21 3 132 68 119 94 116 73 103 125 31 151 135 138 104 144 6 67 155 109 61 13 49 45 39 108 99 38 114 139 32 26 33 93 53 59 30 107 50 131 113 79 15 36 130 70 64 4 112 60 10 40 14 80 92 20 12 28 157 5 23 118 2 156 16 8 29 27 > 47 1 -0.34 11 -0.04 14 0.37 16 0.14 17 -0.29 18 0.51 19 0.48 2 -0.34 20 0.41 21 0.31 23 -0.15 24 -0.15 25 0.37 27 -0.15 28 0.14 29 0.31 3 -0.34 30 -0.14 31 -0.14 32 -0.14 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 1.16 39 -0.15 4 -0.84 40 0.16 41 -0.15 5 -0.62 55 0.15 58 0.4 59 0.15 6 -0.62 60 0.15 63 0.15 66 0.15 67 0.15 7 -0.87 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.62 9 0.14 > 9.4 > 11 1 4 cation 1 7 donor 1 8 acceptor 3 5 6 19 cation 3 5 7 20 cation 6 21 22 23 24 26 27 rings 6 30 31 33 34 37 39 rings 6 4 9 10 11 13 14 rings 6 5 6 19 20 21 22 rings 6 8 29 32 36 40 41 rings 6 9 11 12 15 16 17 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 042394FA00000001 > 112.6412 > 56.021 > 10815517 723 18409732871968594057 10974685 15 18342189855810885326 11434127 23 17916861297002954644 11513181 2 17468757386376678005 11991303 11 18339083679084283396 12788726 201 18335968831726547307 13761468 95 18336256861086933047 14856354 85 17751674075948712323 16628084 112 18410291372563282939 22889206 1 9405767289588295453 23572383 38 17558834129300529838 23929065 36 18267840909520969672 24771750 20 17547299900295635765 24893989 43 16332649867491281293 4046055 25 18053374685122152521 4066623 53 18196357329066293413 5080951 261 18273211984782794954 5223283 242 17978218689330734183 563151 97 18260265227308840330 6608658 132 18336532881565992783 > 797.03 13.74 9 2.55 26.31 2.94 -0.95 -1.03 -5.88 -19.31 -3.62 0.27 0.08 -0.53 > 1748.851 > 431.4 > 2 5 10 $$$$