11721930 -OEChem-04262400143D 75 78 0 1 0 0 0 0 0999 V2000 -5.2835 -1.9780 0.5308 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.6576 2.8105 0.8397 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.1917 0.1713 -1.4727 P 0 0 1 0 0 0 0 0 0 0 0 0 -2.6084 1.5286 -1.8080 P 0 0 1 0 0 0 0 0 0 0 0 0 -1.0886 -2.9743 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5945 2.2372 0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1617 -0.3818 3.2194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2491 5.7485 0.5612 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -1.5588 2.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0247 3.7275 1.0871 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -1.9360 0.7646 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0465 2.8188 0.9885 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -1.2980 -2.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7134 1.1275 -2.2618 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4589 -1.3287 -0.9384 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9187 2.7102 -0.7521 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5977 -3.5432 0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 4.3251 1.1934 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1169 -1.3342 1.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3590 1.7548 1.6441 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 -4.8788 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0965 -1.8197 1.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5908 0.3374 -1.3318 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4078 0.0487 -3.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2966 2.0442 -3.1767 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9969 1.2460 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 1.1410 -1.9316 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0156 -2.7664 -0.2928 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7075 1.2630 -0.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8277 -3.0821 -1.8029 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4003 -0.3399 -0.6359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1991 -0.9299 1.9191 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1172 4.5248 -0.1302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1647 -1.0320 1.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4034 3.7274 -0.1966 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6434 -2.3871 1.9263 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1942 3.5551 0.5968 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1331 -2.0509 0.1766 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8490 2.3485 -0.5263 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1527 -2.5540 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2744 3.7706 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7217 -2.3063 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6097 0.7184 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4398 -3.9148 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6567 0.7416 1.1322 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 -4.6439 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -0.2672 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2850 -4.2305 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3831 -0.8902 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8519 -0.3170 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 4.7262 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5537 -0.0837 0.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 4.1097 -0.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -2.9264 2.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 3.6006 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6330 -1.5563 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6145 2.2894 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5987 -2.1021 2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4104 -3.6176 1.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4555 3.6353 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5846 4.7795 0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7614 0.5017 3.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9363 6.2663 0.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7662 -2.3964 2.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8505 3.2205 1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 -4.2241 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9584 1.2018 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3486 -2.7683 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0540 -0.7453 -1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7966 -5.5317 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3502 -0.6432 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5306 -3.8295 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0574 4.5271 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3855 0.8633 -3.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1653 1.5248 -3.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 1 19 2 0 0 0 0 2 12 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 2 20 2 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 3 26 2 0 0 0 0 4 16 1 0 0 0 0 4 23 1 0 0 0 0 4 25 1 0 0 0 0 4 27 2 0 0 0 0 5 36 1 0 0 0 0 5 38 1 0 0 0 0 6 37 1 0 0 0 0 6 39 1 0 0 0 0 7 32 1 0 0 0 0 7 62 1 0 0 0 0 8 33 1 0 0 0 0 8 63 1 0 0 0 0 9 34 1 0 0 0 0 9 64 1 0 0 0 0 10 35 1 0 0 0 0 10 65 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 2 0 0 0 0 14 43 2 0 0 0 0 17 72 1 0 0 0 0 18 73 1 0 0 0 0 21 48 2 0 0 0 0 22 49 2 0 0 0 0 24 74 1 0 0 0 0 25 75 1 0 0 0 0 28 38 1 0 0 0 0 28 42 1 0 0 0 0 28 44 1 0 0 0 0 29 39 1 0 0 0 0 29 43 1 0 0 0 0 29 45 1 0 0 0 0 30 42 1 0 0 0 0 30 48 1 0 0 0 0 30 68 1 0 0 0 0 31 43 1 0 0 0 0 31 49 1 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 32 50 1 0 0 0 0 33 35 1 0 0 0 0 33 37 1 0 0 0 0 33 51 1 0 0 0 0 34 38 1 0 0 0 0 34 52 1 0 0 0 0 35 39 1 0 0 0 0 35 53 1 0 0 0 0 36 40 1 0 0 0 0 36 54 1 0 0 0 0 37 41 1 0 0 0 0 37 55 1 0 0 0 0 38 56 1 0 0 0 0 39 57 1 0 0 0 0 40 58 1 0 0 0 0 40 59 1 0 0 0 0 41 60 1 0 0 0 0 41 61 1 0 0 0 0 44 46 2 0 0 0 0 44 66 1 0 0 0 0 45 47 2 0 0 0 0 45 67 1 0 0 0 0 46 48 1 0 0 0 0 46 70 1 0 0 0 0 47 49 1 0 0 0 0 47 71 1 0 0 0 0 M END > 11721930 > 2 > 1 129 80 154 2 140 11 87 89 99 43 160 7 97 9 147 63 46 92 127 144 104 12 130 5 187 146 118 18 148 16 83 121 131 42 172 179 108 10 123 106 175 98 38 88 120 4 149 90 33 137 96 111 116 190 73 28 35 102 84 177 166 150 185 126 125 135 77 6 152 66 8 70 13 119 112 171 85 145 169 133 51 141 183 62 162 15 124 178 86 30 91 138 34 57 81 161 189 153 19 110 159 174 74 60 163 105 3 139 79 103 17 37 109 165 45 157 101 100 176 56 155 107 41 23 151 48 75 142 114 158 113 61 143 156 95 134 82 76 186 115 67 49 29 78 136 128 68 122 184 36 117 71 93 14 168 65 54 167 58 53 132 20 173 180 44 24 181 47 22 170 94 50 72 69 21 182 64 52 32 164 40 55 26 39 31 27 59 188 191 25 > 63 1 1.51 10 -0.68 11 -0.55 12 -0.55 13 -0.57 14 -0.57 15 -0.54 16 -0.54 17 -0.77 18 -0.77 19 -0.7 2 1.51 20 -0.7 21 -0.57 22 -0.57 23 -0.54 24 -0.77 25 -0.77 26 -0.7 27 -0.7 28 -0.47 29 -0.47 3 1.51 30 -0.49 31 -0.49 32 0.28 33 0.28 34 0.28 35 0.28 36 0.28 37 0.28 38 0.58 39 0.58 4 1.51 40 0.28 41 0.28 42 0.69 43 0.69 44 -0.04 45 -0.04 46 -0.14 47 -0.14 48 0.62 49 0.62 5 -0.56 6 -0.56 62 0.4 63 0.4 64 0.4 65 0.4 66 0.15 67 0.15 68 0.37 69 0.37 7 -0.68 70 0.15 71 0.15 72 0.5 73 0.5 74 0.5 75 0.5 8 -0.68 9 -0.68 > 16 > 28 1 10 acceptor 1 10 donor 1 13 acceptor 1 14 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 22 acceptor 1 24 acceptor 1 25 acceptor 1 26 acceptor 1 27 acceptor 1 30 donor 1 31 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 5 32 34 36 38 rings 5 6 33 35 37 39 rings 6 28 30 42 44 46 48 rings 6 29 31 43 45 47 49 rings > 49 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 00B2DCCA00000001 > 39.1866 > 142.222 > 11227688 84 18126589859188693788 11578080 2 18193296108506989626 12128747 34 17748818644515582354 1361 2 18053672648251420539 13642711 20 18339641260618917359 15219648 60 18335405864994164378 15781502 589 18336258025249839442 16067690 210 15430031054753387157 19311894 1 17690838965647716271 20764821 26 18120962528428224738 463206 1 17981608165571655400 54131252 337 18123442108086984135 > 868.88 12.62 7.46 2.46 6.54 2.16 0.56 -3.4 2.66 -5.35 -0.25 1.79 -0.41 2.52 > 1771.211 > 503.7 > 2 5 10 $$$$