@MOLECULE (8xi,9xi,11alpha,14xi)-3,20-dioxopregn-4-en-11-yl beta-d-glucopyranosiduronic acid 36 40 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.1236 -1.0436 -1.0291 C.3 1 UNL1 0.3946 2 C -4.6006 0.4025 -1.1890 C.2 1 UNL1 0.2343 3 O -5.4698 0.7336 -1.9520 O.2 1 UNL1 -0.3405 4 C -3.9641 1.3150 -0.2220 C.3 1 UNL1 -0.0602 5 C -3.6223 2.6678 -0.3536 C.2 1 UNL1 0.0404 6 C -2.6321 3.3025 0.1008 C.2 1 UNL1 -0.0918 7 C -1.6502 2.7574 0.9364 C.3 1 UNL1 0.0576 8 C -0.2516 2.4947 0.6710 C.2 1 UNL1 0.1357 9 C 0.7593 4.7207 0.3091 C.2 1 UNL1 0.5088 10 C 0.8278 3.3907 0.3104 C.2 1 UNL1 -0.4708 11 C 1.9674 2.5251 -0.0444 C.2 1 UNL1 -0.1651 12 C 3.1809 2.9456 -0.3419 C.1 1 UNL1 0.3693 13 C 6.9434 0.7036 -0.5076 C.3 1 UNL1 0.6072 14 O 4.2524 3.3032 -0.6192 O.2 1 UNL1 -0.2435 15 C 5.6931 0.3812 -0.6517 C.1 1 UNL1 -0.8186 16 C 4.4776 0.0487 -0.7769 C.1 1 UNL1 0.5656 17 C 1.5238 1.1240 0.0217 C.2 1 UNL1 -0.3058 18 C 2.0816 -0.0265 -0.3609 C.2 1 UNL1 0.1929 19 C 0.1598 1.1637 0.5446 C.2 1 UNL1 -0.0467 20 C -0.6368 0.0520 0.9317 C.3 1 UNL1 0.1805 21 C -2.0443 0.2529 1.5196 C.3 1 UNL1 -0.2499 22 C -2.2903 1.6791 1.5599 C.3 1 UNL1 -0.0798 23 C -3.2331 0.8842 0.8725 C.3 1 UNL1 -0.0452 24 O 3.3097 -0.3852 -0.7863 O.2 1 UNL1 -0.1343 25 C -0.5618 -1.2494 1.3734 C.3 1 UNL1 -0.4926 26 O 1.6066 -2.1467 1.3246 O.2 1 UNL1 -0.3370 27 C 0.4219 -2.2692 1.1547 C.2 1 UNL1 0.4577 28 C -0.0676 -3.6200 0.6258 C.2 1 UNL1 0.4045 29 O -1.0875 -3.7266 -0.3055 O.3 1 UNL1 -0.0607 30 C -2.0972 -2.2210 -1.6134 C.3 1 UNL1 0.5750 31 O -1.9015 -2.5351 -0.3029 O.3 1 UNL1 -0.2951 32 C -1.7447 -1.1183 2.2616 C.3 1 UNL1 0.4490 33 O -2.9999 -1.2233 -1.6652 O.3 1 UNL1 -0.5588 34 C 2.7724 -3.1243 -0.7052 C.2 1 UNL1 0.4820 35 O 0.4238 -4.6791 0.9065 O.2 1 UNL1 -0.3720 36 O 3.9016 -2.9581 -0.6520 O.2 1 UNL1 -0.4867 @BOND 1 3 2 2 2 33 30 1 3 33 1 1 4 30 31 1 5 2 1 1 6 2 4 1 7 24 16 1 8 24 18 1 9 16 15 3 10 34 36 2 11 15 13 1 12 14 12 2 13 18 17 2 14 5 4 1 15 5 6 2 16 12 11 2 17 29 31 1 18 29 28 1 19 4 23 1 20 11 17 1 21 11 10 1 22 17 19 1 23 6 7 1 24 9 10 2 25 10 8 1 26 19 8 2 27 19 20 1 28 28 35 2 29 28 27 1 30 8 7 1 31 23 21 1 32 23 22 1 33 20 25 1 34 20 21 1 35 7 22 1 36 27 26 2 37 27 25 1 38 25 32 1 39 21 22 1 40 21 32 1