@MOLECULE ptelatoside b 58 60 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.6249 -0.4003 0.7029 O.3 1 UNL1111111111 -0.4467 2 O 1.2522 -2.2301 -0.3691 O.3 1 UNL1111111111 -0.4609 3 O -2.9450 0.4733 -1.0123 O.3 1 UNL1111111111 -0.4692 4 O -2.7479 -3.0889 -0.0853 O.3 1 UNL1111111111 -0.5508 5 O 0.7955 -0.0593 -0.7071 O.3 1 UNL1111111111 -0.3553 6 O -0.7153 -5.0564 0.6311 O.3 1 UNL1111111111 -0.5445 7 O -4.5875 1.5537 1.0797 O.3 1 UNL1111111111 -0.5415 8 O -2.7148 3.4524 1.8138 O.3 1 UNL1111111111 -0.5507 9 O -1.2517 3.6359 -0.6931 O.3 1 UNL1111111111 -0.5544 10 O 3.2778 -4.1392 0.0566 O.3 1 UNL1111111111 -0.5325 11 C -1.0210 -1.3839 -0.1147 C.3 1 UNL1111111111 0.0069 12 C -1.4581 -2.7702 0.3783 C.3 1 UNL1111111111 0.0477 13 C -0.4802 -3.8652 -0.0867 C.3 1 UNL1111111111 0.0407 14 C -2.9130 0.0088 0.3030 C.3 1 UNL1111111111 0.2725 15 C -3.2556 1.1488 1.2885 C.3 1 UNL1111111111 0.0330 16 C 0.4908 -1.1459 0.1358 C.3 1 UNL1111111111 0.2987 17 C 0.9701 -3.4710 0.2550 C.3 1 UNL1111111111 0.0492 18 C -2.3177 2.3426 1.0475 C.3 1 UNL1111111111 0.0501 19 C -2.3244 2.7502 -0.4395 C.3 1 UNL1111111111 0.0462 20 C -2.0379 1.5279 -1.3375 C.3 1 UNL1111111111 0.1187 21 C 1.9746 -4.4419 -0.3837 C.3 1 UNL1111111111 -0.0120 22 C -2.3175 1.8181 -2.8029 C.3 1 UNL1111111111 -0.4626 23 C 1.9274 0.6563 -0.4117 C.ar 1 UNL1111111111 0.2315 24 C 1.8368 2.0137 -0.7388 C.ar 1 UNL1111111111 -0.2192 25 C 3.0869 0.0895 0.1089 C.ar 1 UNL1111111111 -0.2591 26 C 2.9535 2.8131 -0.5407 C.ar 1 UNL1111111111 -0.1047 27 C 4.1925 0.9122 0.3096 C.ar 1 UNL1111111111 -0.1051 28 C 4.1331 2.2716 -0.0094 C.ar 1 UNL1111111111 -0.0572 29 C 5.2897 3.1433 0.1985 C.2 1 UNL1111111111 -0.1290 30 C 6.0793 3.0753 1.2727 C.2 1 UNL1111111111 -0.3060 31 H -1.2715 -1.2242 -1.1885 H 1 UNL1111111111 0.1689 32 H -1.5967 -2.7852 1.4878 H 1 UNL1111111111 0.1793 33 H -0.6028 -4.0833 -1.1707 H 1 UNL1111111111 0.1388 34 H -3.6322 -0.8399 0.2987 H 1 UNL1111111111 0.1635 35 H -3.2443 0.8146 2.3496 H 1 UNL1111111111 0.1752 36 H 0.7504 -0.9466 1.1949 H 1 UNL1111111111 0.1413 37 H 1.1314 -3.3945 1.3526 H 1 UNL1111111111 0.1528 38 H -1.2811 2.1310 1.4045 H 1 UNL1111111111 0.1761 39 H -3.2656 3.2692 -0.7164 H 1 UNL1111111111 0.1320 40 H -0.9945 1.1681 -1.1765 H 1 UNL1111111111 0.1635 41 H 1.8037 -5.4779 -0.0276 H 1 UNL1111111111 0.1639 42 H 1.9401 -4.4056 -1.4871 H 1 UNL1111111111 0.1303 43 H -2.0098 0.9809 -3.4415 H 1 UNL1111111111 0.1573 44 H -3.3831 1.9953 -2.9898 H 1 UNL1111111111 0.1546 45 H -1.7621 2.7116 -3.1252 H 1 UNL1111111111 0.1733 46 H -2.8329 -2.9579 -1.0529 H 1 UNL1111111111 0.3216 47 H -1.6822 -5.2399 0.6641 H 1 UNL1111111111 0.3359 48 H -4.7859 1.6136 0.1164 H 1 UNL1111111111 0.3292 49 H -3.6976 3.5067 1.8566 H 1 UNL1111111111 0.3350 50 H -1.2092 4.3111 0.0224 H 1 UNL1111111111 0.3369 51 H 3.5196 -3.2307 -0.2290 H 1 UNL1111111111 0.3209 52 H 0.9060 2.4268 -1.1315 H 1 UNL1111111111 0.1881 53 H 3.1365 -0.9713 0.3397 H 1 UNL1111111111 0.1714 54 H 2.9090 3.8733 -0.7897 H 1 UNL1111111111 0.1566 55 H 5.1140 0.4904 0.7109 H 1 UNL1111111111 0.1565 56 H 5.4654 3.8761 -0.5928 H 1 UNL1111111111 0.1505 57 H 6.9295 3.7215 1.4264 H 1 UNL1111111111 0.1453 58 H 5.9328 2.3768 2.0823 H 1 UNL1111111111 0.1473 @BOND 1 1 11 1 2 1 14 1 3 2 16 1 4 2 17 1 5 3 14 1 6 3 20 1 7 4 12 1 8 4 46 1 9 5 16 1 10 5 23 1 11 6 13 1 12 6 47 1 13 7 15 1 14 7 48 1 15 8 18 1 16 8 49 1 17 9 19 1 18 9 50 1 19 10 21 1 20 10 51 1 21 11 12 1 22 11 16 1 23 11 31 1 24 12 13 1 25 12 32 1 26 13 17 1 27 13 33 1 28 14 15 1 29 14 34 1 30 15 18 1 31 15 35 1 32 16 36 1 33 17 21 1 34 17 37 1 35 18 19 1 36 18 38 1 37 19 20 1 38 19 39 1 39 20 22 1 40 20 40 1 41 21 41 1 42 21 42 1 43 22 43 1 44 22 44 1 45 22 45 1 46 23 24 ar 47 23 25 ar 48 24 26 ar 49 24 52 1 50 25 27 ar 51 25 53 1 52 26 28 ar 53 26 54 1 54 27 28 ar 55 27 55 1 56 28 29 1 57 29 30 2 58 29 56 1 59 30 57 1 60 30 58 1