@MOLECULE ouabain 41 42 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 0.0502 -1.7617 -1.7169 O.2 1 UNL1 -0.3113 2 O -4.1961 0.4300 1.1602 O.2 1 UNL1 -0.4609 3 O 2.4475 1.6929 -2.4674 O.2 1 UNL1 -0.3409 4 O 1.1445 4.5988 -0.7804 O.2 1 UNL1 -0.3439 5 O 1.8071 2.5537 2.7233 O.2 1 UNL1 -0.1766 6 O -6.1742 0.5850 -1.9931 O.2 2 UNL2 -0.3451 7 O 9.0575 -0.9695 0.5170 O.2 1 UNL1 -0.5207 8 O -6.8817 0.0091 0.0077 O.3 2 UNL2 -0.2662 9 O 8.8068 -3.7625 0.9602 O.3 1 UNL1 -0.1508 10 O -4.1717 -1.5532 -1.6131 O.2 2 UNL2 -0.2404 11 O -6.1996 -3.6371 -0.7163 O.2 2 UNL2 -0.2577 12 O -6.1799 -2.8024 2.0851 O.2 2 UNL2 -0.3765 13 C 1.3152 1.2862 -0.4432 C.2 1 UNL1 0.0445 14 C 0.5315 0.1863 -0.4277 C.2 1 UNL1 -0.1089 15 C 0.8607 -1.1483 -1.0799 C.2 1 UNL1 0.5022 16 C 4.7000 0.3034 -0.2468 C.2 1 UNL1 -0.0695 17 C 1.0722 2.4820 0.3556 C.2 1 UNL1 -0.5077 18 C -3.1458 0.9687 0.9015 C.2 1 UNL1 0.5483 19 C 2.5537 1.4443 -1.2948 C.2 1 UNL1 0.4826 20 C 3.8305 1.2798 -0.6427 C.3 1 UNL1 -0.3703 21 C 4.6743 -1.1096 -0.1914 C.2 1 UNL1 -0.2614 22 C -0.7364 0.2047 0.1805 C.1 1 UNL1 0.0851 23 C 2.2009 -1.5107 -0.7929 C.1 1 UNL1 -0.2487 24 C -1.8680 0.3693 0.5989 C.1 1 UNL1 -0.2108 25 C 0.4965 3.7470 -0.2403 C.2 1 UNL1 0.5259 26 C 3.3841 -1.5569 -0.5139 C.1 1 UNL1 0.0971 27 C -2.8078 2.3327 0.7795 C.3 1 UNL1 -0.0609 28 C 1.4716 2.5227 1.6211 C.1 1 UNL1 0.5348 29 C 5.0969 1.6936 -0.1295 C.3 1 UNL1 0.2557 30 C -0.8740 3.6902 0.0558 C.1 1 UNL1 -0.0611 31 C -2.0141 3.2397 0.3598 C.2 1 UNL1 0.0054 32 C 5.7407 -1.8553 0.1208 C.3 1 UNL1 0.4912 33 C 9.2523 0.1231 0.2362 C.2 1 UNL1 0.5246 34 C 6.7631 -2.5190 0.4101 C.1 1 UNL1 -0.5618 35 C -6.0742 -0.1953 -1.0955 C.2 2 UNL2 0.4592 36 C 7.8567 -3.1689 0.7029 C.1 1 UNL1 0.6675 37 C -5.2358 -1.4664 -1.0825 C.2 2 UNL2 0.2475 38 C -5.9113 -2.5650 -0.2817 C.2 2 UNL2 0.2577 39 C -6.5093 -0.6508 1.1682 C.2 2 UNL2 -0.4800 40 C -6.2311 -2.0756 1.1287 C.2 2 UNL2 0.3969 41 C -6.4203 0.0981 2.2857 C.2 2 UNL2 0.6059 @BOND 1 3 19 2 2 6 35 2 3 1 15 2 4 10 37 2 5 19 20 1 6 19 13 1 7 35 37 1 8 35 8 1 9 37 38 1 10 15 23 1 11 15 14 1 12 23 26 3 13 4 25 1 14 11 38 2 15 20 16 1 16 20 29 1 17 26 21 1 18 13 14 2 19 13 17 1 20 14 22 1 21 38 40 1 22 16 21 2 23 16 29 1 24 25 30 2 25 25 17 1 26 21 32 1 27 8 39 1 28 30 31 2 29 32 34 1 30 22 24 3 31 33 7 2 32 17 28 2 33 31 27 1 34 34 36 3 35 24 18 1 36 36 9 1 37 27 18 1 38 18 2 2 39 40 39 1 40 40 12 2 41 39 41 2 42 28 5 2