@MOLECULE (2beta,3beta,5beta,16beta,22r,24xi)-2,3,14,16,20,22-hexahydroxyergost-7-en-6-one 35 29 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -4.0028 2.6423 0.3313 C.2 1 UNL1 0.3955 2 C -6.9792 3.5584 0.9204 C.2 1 UNL1 0.5221 3 C -6.0684 0.4696 -0.3236 C.2 1 UNL1 0.3693 4 C -1.8018 4.1943 1.9899 C.2 2 UNL2 0.5513 5 C -3.7358 1.4268 -0.1231 C.2 1 UNL1 -0.4494 6 C -4.7562 0.4101 -0.4812 C.2 1 UNL1 -0.3589 7 C -6.2315 -4.6253 -0.3366 C.2 3 UNL3 0.4524 8 C -4.5788 -1.8766 -1.5488 C.1 1 UNL1 0.4789 9 C -2.4580 0.8034 -0.4174 C.3 1 UNL1 0.1726 10 C -2.6496 -0.4642 -0.9396 C.2 1 UNL1 -0.1181 11 C -0.4375 2.1549 0.2104 C.2 1 UNL1 0.4477 12 C -1.0377 1.1036 -0.3255 C.2 1 UNL1 -0.4729 13 C -0.3679 -0.0769 -0.9014 C.2 1 UNL1 -0.3435 14 C -1.3839 -1.0983 -1.2327 C.2 1 UNL1 0.4139 15 C -1.1361 -2.3131 -1.6967 C.1 1 UNL1 -0.7664 16 O -2.0400 3.4553 1.1464 O.2 2 UNL2 -0.5161 17 O -6.3493 2.6720 0.5644 O.2 1 UNL1 -0.5011 18 C -4.0572 -0.7748 -1.0348 C.2 1 UNL1 -0.2370 19 O -6.9281 -5.5009 -0.5548 O.2 3 UNL3 -0.4533 20 O -5.0427 -2.8413 -1.9930 O.2 1 UNL1 -0.2207 21 C -0.2721 3.2594 4.5478 C.2 4 UNL4 0.4250 22 C 0.9229 -0.2281 -1.1582 C.1 1 UNL1 0.5536 23 C -0.9245 -3.4836 -2.1370 C.1 1 UNL1 0.3032 24 C 6.5285 -4.4062 5.1692 C.2 5 UNL5 0.4543 25 C 10.9617 1.0490 -2.0141 C.3 6 UNL6 0.5256 26 O 0.2737 3.4188 5.5340 O.2 4 UNL4 -0.4244 27 C 12.7754 2.6360 -2.9138 C.1 6 UNL6 0.4914 28 C 2.4219 6.9306 -3.6379 C.3 2 UNL2 0.0000 29 C 6.3527 -2.4636 0.5028 C.3 3 UNL3 0.1317 30 C 5.5213 -2.2915 -0.6605 C.2 3 UNL3 -0.9324 31 C 11.8687 1.8447 -2.4646 C.1 6 UNL6 -1.0170 32 C 6.8765 -1.7964 -0.6865 C.3 3 UNL3 0.1528 33 C 4.3651 -2.4616 -1.2584 C.2 3 UNL3 0.6479 34 O 2.0471 -0.3613 -1.3906 O.2 1 UNL1 -0.2236 35 O 6.2411 -3.9377 6.1681 O.2 5 UNL5 -0.4543 @BOND 1 27 31 3 2 31 25 1 3 23 15 3 4 20 8 2 5 15 14 1 6 8 18 2 7 34 22 2 8 33 30 2 9 14 10 2 10 14 13 1 11 22 13 2 12 18 10 1 13 18 6 1 14 10 9 1 15 13 12 1 16 32 30 1 17 32 29 1 18 30 29 1 19 19 7 2 20 6 3 2 21 6 5 1 22 9 12 1 23 9 5 1 24 12 11 2 25 5 1 2 26 17 2 2 27 16 4 2 28 21 26 2 29 24 35 2