@MOLECULE (7beta,8beta,12r,13s,15e)-12,18-dihydroxysenecionan-11,16-dione 50 52 0 0 0 SMALL USER_CHARGES @ATOM 1 O -1.4184 -0.5884 -0.3747 O.3 1 UNL111111111 -0.4105 2 O 0.8644 1.5830 -0.8777 O.3 1 UNL111111111 -0.4238 3 O 3.3047 0.1241 1.2398 O.3 1 UNL111111111 -0.5253 4 O -1.4754 -2.4277 -1.6621 O.2 1 UNL111111111 -0.5232 5 O 1.5560 2.2303 1.1720 O.2 1 UNL111111111 -0.4902 6 O 4.1167 2.1147 -0.5886 O.3 1 UNL111111111 -0.5546 7 N -3.5820 1.3885 0.5218 N.3 1 UNL111111111 -0.4256 8 C -2.5983 1.4460 -0.6135 C.3 1 UNL111111111 0.0109 9 C -2.4592 -0.0006 -1.1590 C.3 1 UNL111111111 0.1058 10 C -3.7984 -0.6638 -0.8112 C.3 1 UNL111111111 -0.3463 11 C -4.3335 0.1134 0.4121 C.3 1 UNL111111111 -0.1063 12 C -1.3354 2.0147 -0.0105 C.2 1 UNL111111111 -0.1054 13 C -2.7802 1.5384 1.7788 C.3 1 UNL111111111 -0.1265 14 C -1.4335 2.0465 1.3272 C.2 1 UNL111111111 -0.1238 15 C -0.2199 2.5122 -0.8494 C.3 1 UNL111111111 -0.0081 16 C 1.9501 -0.9269 -0.3839 C.3 1 UNL111111111 -0.0892 17 C 2.6739 0.3777 0.0151 C.3 1 UNL111111111 0.1995 18 C 0.9729 -1.3295 0.7417 C.3 1 UNL111111111 -0.2689 19 C -1.0177 -1.8382 -0.7131 C.2 1 UNL111111111 0.5927 20 C -0.0068 -2.3365 0.2452 C.2 1 UNL111111111 -0.1439 21 C 1.6611 1.5139 0.2155 C.2 1 UNL111111111 0.5639 22 C 3.7135 0.8292 -1.0303 C.3 1 UNL111111111 -0.0555 23 C 2.9568 -2.0475 -0.6437 C.3 1 UNL111111111 -0.4479 24 C -0.0477 -3.6331 0.5851 C.2 1 UNL111111111 -0.0503 25 C 0.8836 -4.2735 1.5483 C.3 1 UNL111111111 -0.4541 26 H -3.0297 2.1089 -1.3989 H 1 UNL111111111 0.1540 27 H -2.1833 -0.0598 -2.2258 H 1 UNL111111111 0.1430 28 H -3.6756 -1.7384 -0.5981 H 1 UNL111111111 0.1665 29 H -4.4978 -0.6018 -1.6613 H 1 UNL111111111 0.1551 30 H -5.4020 0.3871 0.2767 H 1 UNL111111111 0.1450 31 H -4.2710 -0.4968 1.3326 H 1 UNL111111111 0.1289 32 H -2.6820 0.6007 2.3609 H 1 UNL111111111 0.1391 33 H -3.3102 2.2787 2.4158 H 1 UNL111111111 0.1550 34 H -0.7006 2.3884 2.0393 H 1 UNL111111111 0.1760 35 H -0.4773 2.5766 -1.9258 H 1 UNL111111111 0.1473 36 H 0.1542 3.4968 -0.4986 H 1 UNL111111111 0.1520 37 H 1.3663 -0.7275 -1.3193 H 1 UNL111111111 0.1604 38 H 0.4283 -0.4355 1.1248 H 1 UNL111111111 0.1701 39 H 1.5471 -1.6976 1.6180 H 1 UNL111111111 0.1721 40 H 3.2776 0.8846 -2.0420 H 1 UNL111111111 0.1338 41 H 4.5989 0.1675 -1.0205 H 1 UNL111111111 0.1418 42 H 3.6537 -2.1576 0.1980 H 1 UNL111111111 0.1611 43 H 2.4430 -3.0088 -0.7774 H 1 UNL111111111 0.1558 44 H 3.5453 -1.8711 -1.5492 H 1 UNL111111111 0.1377 45 H 3.6971 0.9598 1.5983 H 1 UNL111111111 0.3439 46 H -0.8051 -4.2983 0.1573 H 1 UNL111111111 0.1578 47 H 4.5872 2.5928 -1.2975 H 1 UNL111111111 0.3223 48 H 0.5933 -4.0434 2.5869 H 1 UNL111111111 0.1683 49 H 1.9208 -3.9235 1.4251 H 1 UNL111111111 0.1670 50 H 0.8980 -5.3672 1.4515 H 1 UNL111111111 0.1527 @BOND 1 27 9 1 2 40 22 1 3 35 15 1 4 4 19 2 5 29 10 1 6 44 23 1 7 26 8 1 8 37 16 1 9 47 6 1 10 9 10 1 11 9 8 1 12 9 1 1 13 22 41 1 14 22 6 1 15 22 17 1 16 2 15 1 17 2 21 1 18 15 36 1 19 15 12 1 20 10 28 1 21 10 11 1 22 43 23 1 23 19 1 1 24 19 20 1 25 23 16 1 26 23 42 1 27 8 12 1 28 8 7 1 29 16 17 1 30 16 18 1 31 12 14 2 32 17 21 1 33 17 3 1 34 46 24 1 35 21 5 2 36 20 24 2 37 20 18 1 38 30 11 1 39 11 7 1 40 11 31 1 41 7 13 1 42 24 25 1 43 18 38 1 44 18 39 1 45 3 45 1 46 14 13 1 47 14 34 1 48 49 25 1 49 50 25 1 50 25 48 1 51 13 32 1 52 13 33 1