@MOLECULE 3'-t1 35 36 0 0 0 SMALL USER_CHARGES @ATOM 1 I -2.7703 -1.6811 0.3155 I 1 UNL111111 0.0390 2 O 0.0003 3.0095 0.4190 O.3 1 UNL111111 -0.3057 3 OXT 3.0940 -1.9749 -0.4533 O.3 1 UNL111111 -0.5457 4 O 5.0244 -2.2604 -1.5353 O.2 1 UNL111111 -0.5072 5 O -4.7486 0.6008 -0.8617 O.3 1 UNL111111 -0.4540 6 N 6.2623 -1.4294 0.8968 N.3 1 UNL111111 -0.6414 7 C 5.0396 0.5611 -0.1125 C.3 1 UNL111111 -0.3342 8 CA 4.9685 -0.8720 0.4779 C.3 1 UNL111111 0.0026 9 C 3.7011 1.2192 -0.0070 C.ar 1 UNL111111 -0.0410 10 C 2.7513 1.0403 -1.0162 C.ar 1 UNL111111 -0.1016 11 C 3.3901 1.9866 1.1196 C.ar 1 UNL111111 -0.1224 12 C 1.1945 2.3467 0.2430 C.ar 1 UNL111111 0.2120 13 C 1.4843 1.6029 -0.8994 C.ar 1 UNL111111 -0.2341 14 C 2.1301 2.5582 1.2571 C.ar 1 UNL111111 -0.2092 15 C 4.4242 -1.7839 -0.6099 C.2 1 UNL111111 0.6263 16 C -1.1397 2.3367 0.0467 C.ar 1 UNL111111 0.1586 17 C -1.3154 0.9719 0.2741 C.ar 1 UNL111111 -0.1961 18 C -2.1507 3.1463 -0.4767 C.ar 1 UNL111111 -0.1380 19 C -2.5399 0.3893 -0.0369 C.ar 1 UNL111111 -0.1210 20 C -3.3728 2.5623 -0.7790 C.ar 1 UNL111111 -0.2514 21 C -3.5612 1.1905 -0.5622 C.ar 1 UNL111111 0.2403 22 H 5.3958 0.5350 -1.1633 H 1 UNL111111 0.1671 23 H 5.8099 1.1473 0.4282 H 1 UNL111111 0.1586 24 HA 4.2847 -0.8834 1.3740 H 1 UNL111111 0.1885 25 H 2.9975 0.4486 -1.8981 H 1 UNL111111 0.1585 26 H 4.1334 2.1334 1.9019 H 1 UNL111111 0.1525 27 H 0.7382 1.4677 -1.6791 H 1 UNL111111 0.1727 28 H 1.8668 3.1532 2.1283 H 1 UNL111111 0.1729 29 H1 6.7343 -0.8447 1.5653 H 1 UNL111111 0.2615 30 H2 6.8733 -1.6255 0.1168 H 1 UNL111111 0.2700 31 H -0.4901 0.3925 0.6947 H 1 UNL111111 0.1876 32 H -1.9720 4.2096 -0.6352 H 1 UNL111111 0.1796 33 H -4.1811 3.1668 -1.1847 H 1 UNL111111 0.1679 34 HXT 2.6926 -2.5709 -1.1350 H 1 UNL111111 0.3556 35 H -5.4041 1.2494 -1.2191 H 1 UNL111111 0.3312 @BOND 1 25 10 1 2 27 13 1 3 4 15 2 4 35 5 1 5 33 20 1 6 22 7 1 7 34 3 1 8 10 13 ar 9 10 9 ar 10 13 12 ar 11 5 21 1 12 20 21 ar 13 20 18 ar 14 32 18 1 15 15 3 1 16 15 8 1 17 21 19 ar 18 18 16 ar 19 7 9 1 20 7 23 1 21 7 8 1 22 19 17 ar 23 19 1 1 24 9 11 ar 25 16 17 ar 26 16 2 1 27 30 6 1 28 12 2 1 29 12 14 ar 30 17 31 1 31 8 6 1 32 8 24 1 33 6 29 1 34 11 14 ar 35 11 26 1 36 14 28 1