@MOLECULE 20-ethyl-4-(hydroxymethyl)-1,6,14,16-tetramethoxyaconitane-7,8-diol 33 32 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -0.8750 -2.1364 1.0423 C.2 1 UNL1 -0.0667 2 C 0.2775 -2.1094 0.3833 C.2 1 UNL1 0.0291 3 C -1.3470 0.3570 0.7824 C.3 1 UNL1 0.1364 4 C 0.5565 1.5820 -0.5966 C.2 1 UNL1 0.1891 5 C 0.7349 -0.7119 0.1160 C.3 1 UNL1 -0.0278 6 C -1.5804 -1.0714 1.4566 C.3 1 UNL1 0.0610 7 C 0.0188 0.4297 0.1488 C.3 1 UNL1 -0.0840 8 C -1.9835 -0.4553 2.7030 C.2 1 UNL1 -0.4475 9 N -0.3129 2.5182 -1.1091 N.1 1 UNL1 -0.5268 10 C -3.6722 -1.7299 -1.9946 C.2 1 UNL1 0.4441 11 C 2.9562 -0.4511 -0.8353 C.2 1 UNL1 0.0343 12 C 4.2493 1.6079 -0.7665 C.1 1 UNL1 0.5083 13 C 1.4914 -2.6393 -0.2505 C.2 1 UNL1 -0.4740 14 C 3.0772 0.9547 -0.8459 C.2 1 UNL1 -0.2517 15 C -4.3507 1.7688 -1.4027 C.1 1 UNL1 0.2811 16 C 5.8990 -1.4834 0.1037 C.2 2 UNL2 0.4283 17 C 0.4540 4.7447 1.1538 C.2 3 UNL3 0.4546 18 C -1.5156 0.8666 2.2396 C.2 1 UNL1 -0.4719 19 O -1.4508 -4.3864 -0.1665 O.2 4 UNL4 0.0208 20 O -1.9599 -5.1788 -0.7931 O.2 4 UNL4 -0.0217 21 C -1.2311 2.0340 2.7651 C.2 1 UNL1 0.4256 22 O -3.7110 -1.6416 -0.8587 O.2 1 UNL1 -0.4443 23 C -2.4053 0.8058 -0.0549 C.3 1 UNL1 0.0313 24 O 5.2465 2.1837 -0.7364 O.2 1 UNL1 -0.1622 25 C -1.0378 3.3002 -1.6242 C.1 1 UNL1 0.3393 26 O 6.2625 -2.5495 0.2691 O.2 2 UNL2 -0.4283 27 O 1.4412 5.2589 0.9061 O.2 3 UNL3 -0.4550 28 O -5.2408 2.2302 -1.9897 O.3 1 UNL1 -0.1835 29 C -2.5819 -0.9378 3.7770 C.2 1 UNL1 0.4541 30 C 1.9927 -1.2572 -0.4613 C.2 1 UNL1 0.0005 31 C 1.9516 -3.8551 -0.4869 C.2 1 UNL1 0.4852 32 C 1.8537 1.6201 -0.8690 C.2 1 UNL1 -0.0672 33 C -3.3504 1.2695 -0.7019 C.1 1 UNL1 -0.2105 @BOND 1 10 22 2 2 28 15 1 3 25 9 3 4 15 33 3 5 9 4 1 6 32 14 1 7 32 4 2 8 14 11 1 9 14 12 2 10 11 30 2 11 20 19 2 12 12 24 2 13 33 23 1 14 4 7 1 15 31 13 2 16 30 13 1 17 30 5 1 18 13 2 1 19 23 3 1 20 16 26 2 21 5 7 1 22 5 2 1 23 7 3 1 24 2 1 2 25 3 6 1 26 3 18 1 27 27 17 2 28 1 6 1 29 6 8 1 30 18 8 1 31 18 21 2 32 8 29 2