@MOLECULE 2-(chrysen-5-ylmethylamino)-3,7-dihydropurine-1,9-diium-5-id-6-one 47 52 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -4.6807 0.3155 -2.5288 O.2 1 UNL1 -0.4425 2 N -1.1408 -0.4918 0.3545 N.pl3 1 UNL1 -0.5187 3 N -3.3204 -0.8810 1.1653 N.ar 1 UNL1 -0.5087 4 N -2.9419 -0.1612 -1.1206 N.ar 1 UNL1 -0.6238 5 N -6.5739 -0.3704 -0.1828 N.ar 1 UNL1 -0.2787 6 N -5.7152 -0.9965 1.8225 N.ar 1 UNL1 -0.4217 7 C 2.1584 0.4928 -0.0879 C.ar 1 UNL1 -0.0139 8 C 3.5105 0.1199 -0.0819 C.ar 1 UNL1 -0.0106 9 C 1.1854 -0.5272 -0.3629 C.ar 1 UNL1 -0.0390 10 C 3.8873 -1.2689 -0.0144 C.ar 1 UNL1 -0.0052 11 C 1.8317 1.8825 0.1410 C.ar 1 UNL1 -0.0040 12 C 2.8879 -2.2537 -0.1263 C.ar 1 UNL1 -0.0132 13 C 1.5431 -1.8470 -0.3679 C.ar 1 UNL1 -0.1691 14 C -0.2273 -0.2236 -0.7844 C.3 1 UNL1 -0.0684 15 C 2.8410 2.8576 -0.0074 C.ar 1 UNL1 -0.0103 16 C 4.5219 1.1290 -0.1799 C.ar 1 UNL1 -0.1600 17 C 4.1961 2.4479 -0.2124 C.ar 1 UNL1 -0.1406 18 C 5.2255 -1.6883 0.1919 C.ar 1 UNL1 -0.1507 19 C 0.5608 2.3223 0.5835 C.ar 1 UNL1 -0.1517 20 C 3.2262 -3.6261 -0.0351 C.ar 1 UNL1 -0.1516 21 C 2.5294 4.2336 0.1057 C.ar 1 UNL1 -0.1586 22 C 5.5401 -3.0247 0.2814 C.ar 1 UNL1 -0.1410 23 C 4.5319 -4.0057 0.1660 C.ar 1 UNL1 -0.1431 24 C 0.2739 3.6625 0.7163 C.ar 1 UNL1 -0.1422 25 C -2.4990 -0.5123 0.0710 C.ar 1 UNL1 0.5788 26 C 1.2570 4.6336 0.4413 C.ar 1 UNL1 -0.1430 27 C -4.6795 -0.7564 0.9385 C.ar 1 UNL1 0.2622 28 C -5.1924 -0.3616 -0.3187 C.ar 1 UNL1 -0.2497 29 C -4.3068 -0.0298 -1.4356 C.ar 1 UNL1 0.6264 30 C -6.8512 -0.7581 1.1202 C.ar 1 UNL1 0.1232 31 H -0.3719 0.8336 -1.1207 H 1 UNL1 0.1864 32 H -0.5122 -0.8333 -1.6816 H 1 UNL1 0.1752 33 H 0.8110 -2.6256 -0.5890 H 1 UNL1 0.1611 34 H 5.5631 0.8187 -0.2688 H 1 UNL1 0.1589 35 H 4.9553 3.2151 -0.3578 H 1 UNL1 0.1565 36 H 6.0121 -0.9410 0.2942 H 1 UNL1 0.1562 37 H -0.1973 1.5917 0.8680 H 1 UNL1 0.1780 38 H 2.4382 -4.3716 -0.1251 H 1 UNL1 0.1535 39 H -0.7799 -1.1308 1.0551 H 1 UNL1 0.3119 40 H 3.3146 4.9677 -0.0653 H 1 UNL1 0.1516 41 H 6.5694 -3.3405 0.4450 H 1 UNL1 0.1523 42 H 4.8022 -5.0574 0.2390 H 1 UNL1 0.1515 43 H -0.7141 3.9831 1.0442 H 1 UNL1 0.1552 44 H 1.0054 5.6891 0.5194 H 1 UNL1 0.1502 45 H -2.9758 -1.0403 2.1009 H 1 UNL1 0.3385 46 H -7.2124 -0.1366 -0.9146 H 1 UNL1 0.3337 47 H -7.8483 -0.8564 1.5227 H 1 UNL1 0.1988 @BOND 1 1 29 2 2 32 14 1 3 29 4 ar 4 29 28 ar 5 31 14 1 6 4 25 ar 7 46 5 1 8 14 9 1 9 14 2 1 10 33 13 1 11 13 9 ar 12 13 12 ar 13 9 7 ar 14 35 17 1 15 28 5 ar 16 28 27 ar 17 34 16 1 18 17 16 ar 19 17 15 ar 20 5 30 ar 21 16 8 ar 22 12 20 ar 23 12 10 ar 24 38 20 1 25 7 8 ar 26 7 11 ar 27 8 10 ar 28 40 21 1 29 20 23 ar 30 10 18 ar 31 15 21 ar 32 15 11 ar 33 25 2 1 34 25 3 ar 35 21 26 ar 36 11 19 ar 37 23 42 1 38 23 22 ar 39 18 22 ar 40 18 36 1 41 22 41 1 42 2 39 1 43 26 44 1 44 26 24 ar 45 19 24 ar 46 19 37 1 47 24 43 1 48 27 3 ar 49 27 6 ar 50 30 47 1 51 30 6 ar 52 3 45 1