68738892 -OEChem-05102403183D 60 62 0 0 0 0 0 0 0999 V2000 -5.0377 2.0624 -1.3335 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 2.0691 1.0209 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6604 -1.8317 -1.2724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3912 0.7298 -0.5780 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1336 0.7129 -1.2275 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4091 1.9370 0.3747 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6096 -0.2331 1.2899 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 1.9826 -0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -0.2949 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2589 1.6876 -1.8712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4691 -0.5491 -0.8935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 0.7970 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4799 1.0126 -1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3171 0.0050 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7340 -0.3247 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4572 -0.0167 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9779 -0.9422 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0706 -0.2733 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5774 0.8822 0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 1.9499 0.7308 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2579 -0.9854 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9183 -1.9327 0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7783 -1.9111 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7619 0.9866 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9689 0.9669 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7744 -2.9691 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9824 -0.3109 1.7352 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9609 -0.4860 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6928 -1.7447 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4490 -2.9762 -2.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3547 2.6179 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3597 2.5363 -0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 0.0496 0.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7396 -1.2446 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7974 2.6155 -2.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9411 1.2573 -2.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1468 -1.0029 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1478 -1.2541 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3451 -1.2189 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8756 -0.9360 -2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6908 -1.1408 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 2.8800 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3688 -1.0081 2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2859 -2.6449 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 0.8834 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0516 2.0039 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0191 0.8625 2.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0515 -1.1580 2.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2283 0.5987 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5794 -3.2918 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2493 -2.5789 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1705 -3.8419 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0918 -1.1053 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9193 0.3858 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9859 -0.5163 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7636 -2.6309 0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6919 -1.7090 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2214 -2.9949 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4698 -2.9256 -2.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5283 -3.8913 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 25 2 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 2 0 0 0 0 6 20 1 0 0 0 0 7 25 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 39 1 0 0 0 0 16 21 1 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 19 25 1 0 0 0 0 20 42 1 0 0 0 0 21 22 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 68738892 > 1 > 2 119 179 196 163 107 46 164 193 185 58 172 195 149 91 157 89 121 90 189 138 146 162 190 144 192 92 177 88 191 137 194 97 182 125 186 139 132 153 86 120 183 136 159 81 78 188 116 118 101 134 100 128 165 9 87 169 66 133 173 110 56 143 176 49 94 187 152 126 20 167 84 171 17 18 135 51 105 124 52 131 114 178 45 198 108 130 166 27 180 65 6 142 85 181 155 102 109 14 55 99 156 71 154 117 47 53 111 158 50 141 170 7 147 174 59 161 175 31 127 83 148 16 112 30 54 19 104 115 151 34 77 168 197 13 41 80 21 29 150 75 1 39 36 98 122 184 106 42 57 82 61 95 43 140 28 70 24 63 76 5 22 96 40 15 32 67 73 10 93 62 35 12 69 68 3 160 60 79 33 44 26 145 23 4 129 38 113 64 25 72 8 11 37 123 74 103 48 > 36 1 -0.57 10 0.3 11 0.3 12 0.41 13 0.54 14 0.09 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 0.16 21 -0.15 22 -0.14 23 -0.15 24 0.14 25 0.54 26 0.14 27 0.3 29 0.28 3 -0.56 30 0.28 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 53 0.37 6 -0.62 7 -0.73 8 0.37 9 0.37 > 10.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 6 12 cation 6 14 16 17 21 22 23 rings 6 4 5 8 9 10 11 rings 6 6 12 15 18 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0418DF4C00000002 > 92.018 > 40.597 > 10369192 42 11959740404237843217 10533779 1 13469587473766762547 11181472 205 13542473094548672082 11456790 92 16702300136199204522 11475781 23 11167950190195125792 11761917 87 17846224307064964742 13673619 4 18260543433467395388 13782708 43 18113609071686272752 14344974 204 18197776807158346055 14444916 359 18272655632248020982 14675020 138 14045745911853541132 14849402 71 17558542758196924377 16993089 31 18409730630148718046 1754911 235 13045944591132525442 20105231 36 18413390917812399502 21130935 74 17632284718792115550 21150785 3 15213301911645846632 21267235 1 18413103953613841496 21756936 100 14979957004348190957 21781051 124 18409175420121976806 21792965 106 11311240675789033143 23389318 12 15430039872680168310 23559900 14 9007053582657207863 23576562 1 12180141894116403187 328311 84 18412260628142440358 4093350 32 14836413514973879478 445580 167 14923951141645734054 504579 68 14634868647565384615 54076057 127 18341894147824453192 5718773 13 17533216608565024235 57634706 306 11530779119636070406 58083652 198 17346300618456669113 5937810 71 7853310743514064007 636775 8 18113621183768711062 70634741 139 13046243683189573161 999808 66 18410008845097252335 > 579.85 27.96 2.65 1.8 31.57 1 0.03 24.07 -3.12 0.2 0.53 -0.07 0.26 4.87 > 1216.308 > 327 > 2 5 10 $$$$