@MOLECULE (1alpha,6alpha,14beta,15alpha,16beta,17s)-8,13,15-trihydroxy-1,6,16-trimethoxy-4-(methoxymethyl)-20-methylaconitan-14-yl benzoate 41 44 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.6238 -0.1111 -0.2442 C.2 1 UNL1 -0.2100 2 N -3.2380 1.0641 1.5708 N.pl3 1 UNL1 -0.1764 3 C -4.5583 1.2476 -0.2589 C.3 1 UNL1 0.1787 4 C -4.0368 -1.1534 0.0811 C.2 1 UNL1 0.1373 5 C -2.9552 -1.8692 0.5886 C.2 1 UNL1 -0.5610 6 C -3.6577 1.9349 0.4747 C.3 1 UNL1 -0.0982 7 C -1.8487 -0.9643 0.9152 C.ar 1 UNL1 0.0667 8 C -2.0616 0.3947 1.1582 C.ar 1 UNL1 0.0187 9 C -0.4711 -1.4017 0.7650 C.ar 1 UNL1 0.1991 10 C -0.2450 -2.7163 0.6184 C.1 1 UNL1 -0.6327 11 C 0.5959 -0.4147 0.7099 C.ar 1 UNL1 -0.1140 12 C -1.0552 1.2969 0.7890 C.ar 1 UNL1 0.0109 13 C 0.2945 0.9249 0.5570 C.ar 1 UNL1 0.0670 14 C 0.9818 2.1575 0.1770 C.2 1 UNL1 -0.3204 15 C -0.0187 3.2957 0.1477 C.2 1 UNL1 0.5494 16 C -1.3452 2.6803 0.4050 C.2 1 UNL1 -0.2698 17 C -2.6493 2.9164 0.2396 C.2 1 UNL1 0.2593 18 C 2.2750 2.2133 -0.1861 C.2 1 UNL1 0.5071 19 C 1.9712 -0.9013 0.9183 C.2 1 UNL1 0.6109 20 O 0.2402 4.4469 -0.0422 O.2 1 UNL1 -0.3865 21 C -2.7922 -3.2060 0.7494 C.2 1 UNL1 0.6568 22 O 2.5858 -0.9362 1.9433 O.2 1 UNL1 -0.4102 23 C -2.9661 -5.2858 -1.8264 C.2 1 UNL1 0.4540 24 O -5.0330 -3.6796 -0.4145 O.2 2 UNL2 -0.5183 25 C -6.1108 -3.7187 -0.7984 C.2 2 UNL2 0.5236 26 O -5.9576 5.0457 -1.3337 O.2 3 UNL3 -0.4446 27 C -5.0334 4.4456 -1.0439 C.2 3 UNL3 0.4455 28 O -2.2807 -4.5658 -1.2668 O.2 1 UNL1 -0.4497 29 C 0.0610 -3.9479 0.3981 C.1 1 UNL1 0.3865 30 O 3.0310 3.3008 -0.4057 O.2 1 UNL1 -0.4290 31 C 4.3454 3.2406 -0.6519 C.3 1 UNL1 0.6144 32 C 4.7550 -0.3747 -0.4639 C.2 1 UNL1 -0.0687 33 C 4.2216 0.9069 -0.4929 C.2 1 UNL1 0.2887 34 O 4.9209 2.0456 -0.6594 O.2 1 UNL1 -0.4085 35 O 2.8661 1.0026 -0.3960 O.2 1 UNL1 -0.3241 36 C 3.8681 -1.5449 -0.2761 C.3 1 UNL1 0.2004 37 C 4.4842 -2.7699 -0.1881 C.2 1 UNL1 -0.0290 38 C 5.7890 -2.9535 -0.2717 C.2 1 UNL1 0.0110 39 C 6.6023 -1.9114 -0.4645 C.2 1 UNL1 0.0014 40 C 6.1064 -0.6969 -0.5609 C.2 1 UNL1 -0.0046 41 O 2.5203 -1.3707 -0.2746 O.3 1 UNL1 -0.3318 @BOND 1 23 28 2 2 26 27 2 3 25 24 2 4 34 31 1 5 34 33 1 6 31 30 1 7 40 39 2 8 40 32 1 9 33 32 2 10 33 35 1 11 39 38 1 12 32 36 1 13 30 18 1 14 35 18 1 15 36 41 1 16 36 37 1 17 41 19 1 18 38 37 2 19 3 1 1 20 3 6 1 21 1 4 2 22 18 14 2 23 20 15 2 24 4 5 1 25 15 14 1 26 15 16 1 27 14 13 1 28 17 16 2 29 17 6 1 30 29 10 3 31 16 12 1 32 6 2 1 33 13 11 ar 34 13 12 ar 35 5 21 2 36 5 7 1 37 10 9 1 38 11 9 ar 39 11 19 1 40 9 7 ar 41 12 8 ar 42 7 8 ar 43 19 22 2 44 8 2 1