@MOLECULE digoxigenin 62 66 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.4784 -1.5767 -0.5100 O.3 1 UNL11111111 -0.5708 2 O -0.7092 3.2013 -0.1476 O.3 1 UNL11111111 -0.5576 3 O 6.2577 -0.4101 0.8819 O.3 1 UNL11111111 -0.5618 4 O -5.8937 0.3262 -0.1963 O.3 1 UNL11111111 -0.3953 5 O -6.2206 -1.8794 -0.3658 O.2 1 UNL11111111 -0.4228 6 C -0.6341 -0.5828 0.0408 C.3 1 UNL11111111 0.2848 7 C 0.7386 -0.7174 -0.6520 C.3 1 UNL11111111 -0.1833 8 C -1.2912 0.8248 -0.1147 C.3 1 UNL11111111 -0.0449 9 C 1.7058 0.4043 -0.2292 C.3 1 UNL11111111 -0.1257 10 C 3.0942 0.2413 -0.9019 C.3 1 UNL11111111 0.0728 11 C -0.2408 1.9158 0.2241 C.3 1 UNL11111111 0.1359 12 C 3.6707 -1.1674 -0.5923 C.3 1 UNL11111111 -0.1094 13 C 1.0620 1.7558 -0.5617 C.3 1 UNL11111111 -0.3228 14 C -2.3750 0.8450 1.0097 C.3 1 UNL11111111 -0.1360 15 C -0.6719 -0.8871 1.5521 C.3 1 UNL11111111 -0.3033 16 C 1.3226 -2.1064 -0.3623 C.3 1 UNL11111111 -0.2684 17 C 2.6910 -2.2726 -1.0254 C.3 1 UNL11111111 -0.2827 18 C -1.7705 -0.0003 2.1600 C.3 1 UNL11111111 -0.2632 19 C 4.0928 1.3045 -0.3826 C.3 1 UNL11111111 -0.2914 20 C -1.8551 1.0516 -1.5083 C.3 1 UNL11111111 -0.4546 21 C 4.0255 -1.3447 0.8933 C.3 1 UNL11111111 -0.3469 22 C 3.0027 0.4231 -2.4287 C.3 1 UNL11111111 -0.4694 23 C 4.4232 1.1536 1.1017 C.3 1 UNL11111111 -0.3313 24 C 4.9611 -0.2480 1.4132 C.3 1 UNL11111111 0.1643 25 C -3.6700 0.2875 0.5550 C.2 1 UNL11111111 0.0345 26 C -4.8257 1.1984 0.1946 C.3 1 UNL11111111 -0.0819 27 C -4.0639 -0.9864 0.3892 C.2 1 UNL11111111 -0.3002 28 C -5.4636 -0.9989 -0.0842 C.2 1 UNL11111111 0.5790 29 H 0.5681 -0.6329 -1.7548 H 1 UNL11111111 0.1459 30 H 1.8614 0.3427 0.8758 H 1 UNL11111111 0.1419 31 H -0.0370 1.9408 1.3196 H 1 UNL11111111 0.1188 32 H 4.6101 -1.2884 -1.1861 H 1 UNL11111111 0.1272 33 H 1.7390 2.5963 -0.3116 H 1 UNL11111111 0.1610 34 H 0.8653 1.8566 -1.6455 H 1 UNL11111111 0.1611 35 H -2.5316 1.8919 1.3632 H 1 UNL11111111 0.1356 36 H 0.3056 -0.6976 2.0214 H 1 UNL11111111 0.1426 37 H -0.8929 -1.9610 1.7083 H 1 UNL11111111 0.1690 38 H 0.6224 -2.8866 -0.7235 H 1 UNL11111111 0.1521 39 H 1.4080 -2.2744 0.7273 H 1 UNL11111111 0.1386 40 H 3.1117 -3.2652 -0.7762 H 1 UNL11111111 0.1376 41 H 2.5825 -2.2665 -2.1263 H 1 UNL11111111 0.1393 42 H -2.5455 -0.6115 2.6542 H 1 UNL11111111 0.1533 43 H -1.3589 0.6545 2.9455 H 1 UNL11111111 0.1346 44 H 3.6957 2.3198 -0.5741 H 1 UNL11111111 0.1433 45 H 5.0259 1.2465 -0.9765 H 1 UNL11111111 0.1365 46 H -2.2677 2.0640 -1.6175 H 1 UNL11111111 0.1607 47 H -1.0746 0.9597 -2.2750 H 1 UNL11111111 0.1540 48 H -2.6537 0.3413 -1.7575 H 1 UNL11111111 0.1567 49 H 3.1087 -1.3644 1.5105 H 1 UNL11111111 0.1491 50 H 4.5105 -2.3302 1.0389 H 1 UNL11111111 0.1527 51 H 2.7403 1.4525 -2.6960 H 1 UNL11111111 0.1492 52 H 3.9560 0.1947 -2.9169 H 1 UNL11111111 0.1446 53 H 2.2469 -0.2328 -2.8727 H 1 UNL11111111 0.1495 54 H 5.1804 1.9076 1.3956 H 1 UNL11111111 0.1525 55 H 3.5328 1.3610 1.7228 H 1 UNL11111111 0.1457 56 H 5.1548 -0.3717 2.5051 H 1 UNL11111111 0.1334 57 H -1.5757 -1.4785 -1.4758 H 1 UNL11111111 0.3191 58 H -1.5951 3.3733 0.2200 H 1 UNL11111111 0.3088 59 H -5.2044 1.7920 1.0434 H 1 UNL11111111 0.1567 60 H -4.6229 1.8501 -0.6714 H 1 UNL11111111 0.1577 61 H -3.5067 -1.8978 0.5349 H 1 UNL11111111 0.2090 62 H 6.2548 -0.3247 -0.0902 H 1 UNL11111111 0.3142 @BOND 1 52 22 1 2 53 22 1 3 51 22 1 4 22 10 1 5 47 20 1 6 41 17 1 7 48 20 1 8 29 7 1 9 34 13 1 10 46 20 1 11 20 8 1 12 57 1 1 13 32 12 1 14 17 40 1 15 17 12 1 16 17 16 1 17 45 19 1 18 10 12 1 19 10 19 1 20 10 9 1 21 38 16 1 22 60 26 1 23 7 16 1 24 7 9 1 25 7 6 1 26 12 21 1 27 44 19 1 28 13 33 1 29 13 9 1 30 13 11 1 31 1 6 1 32 19 23 1 33 5 28 2 34 16 39 1 35 9 30 1 36 4 28 1 37 4 26 1 38 2 58 1 39 2 11 1 40 8 6 1 41 8 11 1 42 8 14 1 43 62 3 1 44 28 27 1 45 6 15 1 46 26 25 1 47 26 59 1 48 11 31 1 49 27 61 1 50 27 25 2 51 25 14 1 52 3 24 1 53 21 50 1 54 21 24 1 55 21 49 1 56 14 35 1 57 14 18 1 58 23 54 1 59 23 24 1 60 23 55 1 61 24 56 1 62 15 37 1 63 15 36 1 64 15 18 1 65 18 42 1 66 18 43 1