10717058 -OEChem-04252406193D 48 50 0 1 0 0 0 0 0999 V2000 4.5023 0.4669 -0.8843 P 0 0 2 0 0 0 0 0 0 0 0 0 0.2690 1.4209 -0.7260 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 4.0353 0.3024 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8071 3.6762 2.0187 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 1.2488 -0.8627 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 -0.9084 -0.0728 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4374 1.3128 0.1306 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0952 0.2791 -2.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 -3.3410 1.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -4.4041 0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8281 0.4942 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2093 -1.5877 0.5947 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0367 1.0572 -0.9525 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 -0.7981 -0.6652 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9506 -2.8762 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0766 2.7091 0.7871 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3254 2.5360 1.3404 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1000 1.7331 -0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1308 2.2319 0.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4244 1.4878 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1434 0.2363 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3109 -0.6327 0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3592 -1.0582 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6421 -1.5724 -0.0941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2392 0.4501 -1.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3502 -1.8633 -0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 -2.6493 0.4704 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6972 -3.6845 -0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8451 2.5214 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 1.6796 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5571 2.1717 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 3.1461 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 0.5256 0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0768 2.0753 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1765 4.0720 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7183 3.4898 2.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -0.7038 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0276 1.0417 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9504 -2.5249 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6052 -1.3632 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -1.9802 1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8589 2.1384 -0.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8901 -3.2272 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2406 -3.4560 0.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8982 -3.2090 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 -4.4094 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1269 -3.9413 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8252 -4.8152 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 17 1 0 0 0 0 4 36 1 0 0 0 0 5 20 1 0 0 0 0 6 26 1 0 0 0 0 7 42 1 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 10 28 1 0 0 0 0 10 48 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 22 2 0 0 0 0 12 23 1 0 0 0 0 13 21 2 0 0 0 0 13 25 1 0 0 0 0 14 24 1 0 0 0 0 14 25 2 0 0 0 0 15 24 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 25 38 1 0 0 0 0 26 27 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 41 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 10717058 > 1.2 > 1 72 16 24 169 175 65 77 142 204 43 201 96 157 88 121 54 63 119 32 23 116 68 12 185 188 191 36 20 48 114 145 84 19 134 76 111 98 38 206 57 163 179 197 147 217 184 103 100 136 161 187 192 51 40 49 195 165 104 28 83 71 18 117 80 44 198 208 113 102 60 108 139 86 92 79 69 94 7 141 128 97 99 82 159 154 207 41 75 50 196 199 138 186 30 215 101 164 59 149 81 58 170 78 53 174 89 107 74 5 193 214 127 85 222 181 133 220 151 177 11 95 45 166 156 205 15 17 130 202 67 143 122 47 118 140 13 216 64 137 66 212 2 105 90 124 21 91 109 155 35 112 173 22 4 132 8 162 158 178 70 106 189 73 31 209 146 172 110 219 55 6 52 125 87 123 126 148 115 180 153 14 200 131 144 56 210 211 10 135 27 33 176 9 61 183 168 42 62 34 152 29 150 182 3 129 194 167 120 190 39 221 203 37 93 218 171 26 160 25 213 223 46 > 37 1 1.51 10 -0.68 11 0.05 12 -0.57 13 -0.57 14 -0.62 15 -0.9 16 0.28 17 0.28 18 0.54 19 0.28 2 -0.56 20 0.28 21 0.11 22 0.04 23 0.23 24 0.41 25 0.47 26 0.28 27 0.28 28 0.28 3 -0.68 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.68 42 0.5 43 0.4 44 0.4 47 0.4 48 0.4 5 -0.55 6 -0.55 7 -0.77 8 -0.7 9 -0.68 > 9 > 19 1 10 acceptor 1 10 donor 1 15 cation 1 15 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 3 11 12 22 cation 3 11 13 21 cation 3 13 14 25 cation 5 11 12 21 22 23 rings 5 2 16 17 18 19 rings 6 13 14 21 23 24 25 rings > 28 > 5 > 0 > 0 > 0 > 0 > 1 > 3 > 00A3878200000001 > 43.3113 > 97.063 > 10316853 100 18120375620715502443 114674 6 18198054983488311984 12788726 201 18199189490277396369 13402501 40 18336828709690501410 13631057 29 18342182137934021356 14251757 17 17968927570855787149 14866123 147 18125723375343809721 14931854 50 18336554841354015342 17909252 39 17701839717297323430 21285901 2 17822000982950191789 23559900 14 18335975394029964525 2871803 45 18412832382694513692 3004659 81 18113894927898981162 3298306 158 18336825402560564695 345986 75 17988924431658594089 463206 1 18268429207965527031 5265222 85 17972888243757551724 5309563 4 18341334491345796647 5486654 2 18267308815040201052 57527295 17 18198881683595173229 59755656 215 18335696179060704551 6443956 14 18410574028259574621 > 502.35 11.18 5.07 1.24 2.71 1.75 -0.05 4.92 -4.25 -2.12 2.53 -0.9 -0.46 -0.29 > 1045.019 > 287.9 > 2 5 10 $$$$