60160193 -OEChem-04262417423D 80 84 0 1 0 0 0 0 0999 V2000 3.2896 -1.5881 -0.6488 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2132 0.5544 0.0340 F 0 0 0 0 0 0 0 0 0 0 0 0 11.0387 1.8749 1.3008 F 0 0 0 0 0 0 0 0 0 0 0 0 10.6710 -0.2622 1.3312 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8914 -0.6543 -1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -2.8831 -0.3685 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0295 0.1060 -0.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5833 2.3013 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6672 1.9724 0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2137 -0.7209 0.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6272 -1.1089 -0.1995 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9205 -0.7571 0.8303 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.4175 -0.5076 -0.6586 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 -1.5743 1.8817 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0657 0.3346 1.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3538 -0.9536 1.6347 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7998 -0.8013 -0.2736 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5742 -1.8325 -1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4554 -0.7919 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 -0.1090 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2136 -1.1895 -1.5429 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 -0.4276 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -1.5089 -1.4665 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7648 -1.0369 2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8448 -0.8133 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2003 -0.6524 1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6501 0.4465 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7286 0.5743 1.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1108 1.2764 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8912 1.1328 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6094 1.1695 -0.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9571 0.9332 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2943 0.6479 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7010 1.3110 -1.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3963 0.8387 -1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9482 0.7786 0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1401 1.2165 -2.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3381 1.5435 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5686 -0.7036 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4879 0.9804 -2.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6563 1.0877 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.8868 -1.1593 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9307 -0.2637 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3012 3.3356 0.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4074 -2.1164 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9558 0.1859 -0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4779 -1.6950 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3092 -2.8585 -0.8150 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 0.1023 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2066 -1.6883 1.6908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9680 -0.1053 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1912 0.9012 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0630 -0.2519 -2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7534 -1.9940 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -1.3685 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3109 0.3657 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -1.5129 -2.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8551 -2.5167 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3901 -0.4599 2.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6884 -2.0962 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 -1.5948 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2023 -1.2129 -1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4851 1.1827 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3693 0.8934 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2888 1.5477 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8794 1.1424 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7091 2.2863 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6491 1.5065 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4409 0.6555 -2.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4333 1.3290 -3.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0723 2.5830 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7863 -1.4345 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8296 0.9074 -4.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0251 -2.2214 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.2276 3.8957 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8265 3.7649 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6913 3.4592 1.5872 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.4851 -2.3039 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9437 -2.7196 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0787 -2.4142 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 36 1 0 0 0 0 7 27 1 0 0 0 0 7 30 1 0 0 0 0 8 30 2 0 0 0 0 9 41 1 0 0 0 0 9 44 1 0 0 0 0 10 43 1 0 0 0 0 10 45 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 2 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 34 2 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 37 1 0 0 0 0 34 68 1 0 0 0 0 35 40 1 0 0 0 0 35 69 1 0 0 0 0 37 40 2 0 0 0 0 37 70 1 0 0 0 0 38 41 1 0 0 0 0 38 71 1 0 0 0 0 39 42 2 0 0 0 0 39 72 1 0 0 0 0 40 73 1 0 0 0 0 41 43 2 0 0 0 0 42 43 1 0 0 0 0 42 74 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 44 77 1 0 0 0 0 45 78 1 0 0 0 0 45 79 1 0 0 0 0 45 80 1 0 0 0 0 M END > 60160193 > 1.6 > 2 49 125 85 144 87 67 174 170 88 11 90 97 33 80 13 146 101 52 41 7 177 172 139 108 62 161 175 30 167 121 133 12 136 65 71 158 50 93 160 73 156 114 166 102 113 127 164 14 122 124 17 141 163 31 100 26 99 143 112 68 58 135 72 106 45 60 96 140 38 179 120 115 176 168 95 61 173 130 44 126 42 78 70 94 159 132 110 83 46 131 149 137 117 75 91 6 165 123 171 15 22 37 118 55 28 84 145 98 154 32 89 47 51 107 79 57 105 74 77 111 59 24 148 178 56 134 40 138 21 129 142 162 69 9 152 169 4 19 109 103 16 119 23 29 150 10 66 39 35 104 1 151 155 180 153 157 86 8 54 82 128 81 53 147 43 92 3 116 18 48 5 27 20 36 64 63 76 25 34 > 53 1 1.33 10 -0.36 11 -0.81 12 -0.85 13 -0.81 14 -0.23 15 0.31 16 -0.42 17 0.27 18 0.11 19 0.36 2 -0.34 20 0.27 21 0.27 22 0.27 23 0.27 24 0.54 25 0.27 26 0.05 27 0.28 28 -0.3 29 0.4 3 -0.34 30 0.63 31 -0.14 32 -0.14 33 0.09 34 -0.15 35 -0.15 36 1.16 37 -0.15 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 0.08 42 -0.15 43 0.08 44 0.28 45 0.28 5 -0.65 6 -0.65 65 0.15 68 0.15 69 0.15 7 -0.43 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.57 9 -0.36 > 15 > 12 1 10 acceptor 1 11 cation 1 13 cation 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 1 12 17 18 19 rings 5 14 15 16 26 28 rings 6 11 13 20 21 22 23 rings 6 31 32 34 35 37 40 rings 6 33 38 39 41 42 43 rings > 45 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0395F8C100000002 > 116.3444 > 60.922 > 11966995 178 17775001302249309248 12144603 126 18040433308450994122 12559415 86 17561090164399355409 15061470 23 18334573517744026885 15065858 18 14490466470697989243 15247644 1 8358261453615822432 15664458 105 14851897962781634805 16992610 120 17632293489015035895 20156587 128 12967136000052814915 20501277 279 15719390637672962824 21102433 48 9439406826133995104 23524908 199 15339120130844789292 3092352 35 18259980470919132058 3991529 128 18334576854458810676 > 843.01 64.85 2.2 1.9 104.52 0.52 0.54 30.93 -0.7 3.96 0 -7.56 0.1 -3.79 > 1782.508 > 479 > 2 5 10 $$$$