@MOLECULE pseudo-semiglabrin 49 53 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.9655 -1.2623 0.5973 O.3 1 UNL1 -0.4122 2 O -3.6345 0.9908 0.9941 O.3 1 UNL1 -0.3470 3 O -0.8113 -1.2330 -0.8791 O.3 1 UNL1 -0.4108 4 O 0.9488 0.5148 0.5141 O.2 1 UNL1 -0.2650 5 O 0.6393 -2.9081 -0.4658 O.2 1 UNL1 -0.5119 6 O 1.4125 4.3086 -0.9179 O.2 1 UNL1 -0.4681 7 C -1.7630 -0.5487 1.2302 C.3 1 UNL1 -0.1885 8 C -1.6632 -1.6647 0.1659 C.3 1 UNL1 0.0548 9 C -3.1021 -1.7897 -0.4282 C.3 1 UNL1 0.2795 10 C -3.3056 -0.3676 1.4213 C.3 1 UNL1 0.2968 11 C -1.3558 0.7882 0.7242 C.ar 1 UNL1 -0.2523 12 C -2.5007 1.5993 0.5821 C.ar 1 UNL1 0.3206 13 C -3.2960 -0.9738 -1.6941 C.3 1 UNL1 -0.4799 14 C -3.5422 -3.2381 -0.5844 C.3 1 UNL1 -0.4803 15 C -0.1352 1.3311 0.3625 C.ar 1 UNL1 0.3150 16 C -2.4628 2.9041 0.0941 C.ar 1 UNL1 -0.3194 17 C -0.0525 2.6441 -0.1251 C.ar 1 UNL1 -0.3316 18 C -1.2169 3.4125 -0.2572 C.ar 1 UNL1 0.0389 19 C 0.3367 -1.9338 -1.1027 C.2 1 UNL1 0.6318 20 C 1.2625 3.1875 -0.4855 C.ar 1 UNL1 0.5157 21 C 2.1836 1.0143 0.1756 C.ar 1 UNL1 0.2694 22 C 2.3813 2.2604 -0.2851 C.ar 1 UNL1 -0.4195 23 C 1.0765 -1.3041 -2.2296 C.3 1 UNL1 -0.5110 24 C 3.1718 -0.0446 0.3846 C.ar 1 UNL1 -0.0866 25 C 4.2821 -0.1348 -0.4612 C.ar 1 UNL1 -0.1203 26 C 2.9880 -0.9804 1.4066 C.ar 1 UNL1 -0.0918 27 C 5.2022 -1.1635 -0.2843 C.ar 1 UNL1 -0.1603 28 C 3.9115 -2.0094 1.5756 C.ar 1 UNL1 -0.1517 29 C 5.0159 -2.1024 0.7306 C.ar 1 UNL1 -0.1137 30 H -1.2383 -0.8279 2.1640 H 1 UNL1 0.1732 31 H -1.3054 -2.6214 0.6031 H 1 UNL1 0.1663 32 H -3.7524 -0.4552 2.4236 H 1 UNL1 0.1569 33 H -4.3555 -0.9345 -1.9782 H 1 UNL1 0.1634 34 H -2.9625 0.0647 -1.5561 H 1 UNL1 0.1685 35 H -2.7272 -1.3885 -2.5337 H 1 UNL1 0.1603 36 H -2.9213 -3.7651 -1.3178 H 1 UNL1 0.1610 37 H -3.4877 -3.7848 0.3656 H 1 UNL1 0.1607 38 H -4.5860 -3.2968 -0.9226 H 1 UNL1 0.1674 39 H -3.3715 3.4893 -0.0022 H 1 UNL1 0.1858 40 H -1.1257 4.4345 -0.6452 H 1 UNL1 0.1780 41 H 3.3694 2.6467 -0.5246 H 1 UNL1 0.1989 42 H 2.0894 -1.0097 -1.9034 H 1 UNL1 0.1905 43 H 0.5758 -0.4042 -2.6226 H 1 UNL1 0.1908 44 H 1.1967 -2.0159 -3.0612 H 1 UNL1 0.1863 45 H 4.4261 0.5960 -1.2570 H 1 UNL1 0.1609 46 H 2.1214 -0.9112 2.0661 H 1 UNL1 0.1666 47 H 6.0678 -1.2380 -0.9404 H 1 UNL1 0.1539 48 H 3.7637 -2.7464 2.3638 H 1 UNL1 0.1582 49 H 5.7336 -2.9112 0.8614 H 1 UNL1 0.1521 @BOND 1 44 23 1 2 43 23 1 3 35 13 1 4 23 42 1 5 23 19 1 6 33 13 1 7 13 34 1 8 13 9 1 9 36 14 1 10 45 25 1 11 19 3 1 12 19 5 2 13 47 27 1 14 38 14 1 15 6 20 2 16 3 8 1 17 40 18 1 18 14 9 1 19 14 37 1 20 41 22 1 21 20 22 ar 22 20 17 ar 23 25 27 ar 24 25 24 ar 25 9 8 1 26 9 1 1 27 22 21 ar 28 27 29 ar 29 18 17 ar 30 18 16 ar 31 17 15 ar 32 39 16 1 33 16 12 ar 34 8 31 1 35 8 7 1 36 21 24 1 37 21 4 ar 38 15 4 ar 39 15 11 ar 40 24 26 ar 41 12 11 ar 42 12 2 1 43 1 10 1 44 11 7 1 45 29 49 1 46 29 28 ar 47 2 10 1 48 7 10 1 49 7 30 1 50 26 28 ar 51 26 46 1 52 10 32 1 53 28 48 1