@MOLECULE (1r,2s,3r,4s)-4,5-diacetoxy-1-cyano-1,2,3-pentanetriyl triacetate 48 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.8363 0.1374 -1.2388 O.3 1 UNL1111111111 -0.4301 2 O 1.7270 -0.9794 -0.9347 O.3 1 UNL1111111111 -0.4354 3 O 1.5848 1.6660 0.8627 O.3 1 UNL1111111111 -0.4387 4 O -0.9829 -2.1563 1.0460 O.3 1 UNL1111111111 -0.4332 5 O -1.0608 2.8377 0.6175 O.3 1 UNL1111111111 -0.4159 6 O -2.7512 -0.0212 -0.0719 O.2 1 UNL1111111111 -0.5708 7 O 3.4774 -0.9068 0.4788 O.2 1 UNL1111111111 -0.5193 8 O 3.3647 2.2172 -0.3922 O.2 1 UNL1111111111 -0.5346 9 O -2.5492 -3.0150 -0.3191 O.2 1 UNL1111111111 -0.5040 10 O -2.6992 2.8093 -0.9247 O.2 1 UNL1111111111 -0.5433 11 N 1.4571 -4.3525 0.4488 N.1 1 UNL1111111111 -0.2153 12 C -0.0844 0.3062 -0.0425 C.3 1 UNL1111111111 0.0665 13 C 0.8067 -0.9335 0.1456 C.3 1 UNL1111111111 0.0655 14 C 0.7651 1.5701 -0.3002 C.3 1 UNL1111111111 0.0702 15 C -0.0154 -2.2406 0.0088 C.3 1 UNL1111111111 0.1067 16 C -0.0648 2.8524 -0.3989 C.3 1 UNL1111111111 -0.0667 17 C -2.1942 0.0449 -1.1405 C.2 1 UNL1111111111 0.6794 18 C 0.8105 -3.4145 0.2583 C.1 1 UNL1111111111 0.0746 19 C 3.0646 -0.9400 -0.6502 C.2 1 UNL1111111111 0.6492 20 C 2.9068 1.9528 0.6901 C.2 1 UNL1111111111 0.6525 21 C -2.2688 -2.5427 0.7484 C.2 1 UNL1111111111 0.6576 22 C -2.7935 0.0309 -2.4956 C.3 1 UNL1111111111 -0.5071 23 C -2.3646 2.7815 0.2333 C.2 1 UNL1111111111 0.6477 24 C 3.8297 -0.9194 -1.9209 C.3 1 UNL1111111111 -0.5097 25 C 3.6044 1.8665 1.9970 C.3 1 UNL1111111111 -0.5109 26 C -3.1305 -2.2755 1.9252 C.3 1 UNL1111111111 -0.5012 27 C -3.2345 2.6794 1.4340 C.3 1 UNL1111111111 -0.5116 28 H -0.7472 0.4339 0.8499 H 1 UNL1111111111 0.1867 29 H 1.3289 -0.8810 1.1339 H 1 UNL1111111111 0.1868 30 H 1.3872 1.4458 -1.2225 H 1 UNL1111111111 0.1770 31 H -0.5006 -2.3022 -1.0067 H 1 UNL1111111111 0.2002 32 H 0.5455 3.7452 -0.1583 H 1 UNL1111111111 0.1583 33 H -0.5079 2.9678 -1.4079 H 1 UNL1111111111 0.1661 34 H -2.0535 -0.1370 -3.2941 H 1 UNL1111111111 0.1895 35 H -3.5692 -0.7493 -2.5739 H 1 UNL1111111111 0.1933 36 H -3.2804 1.0067 -2.6943 H 1 UNL1111111111 0.2059 37 H 4.2377 0.0952 -2.0962 H 1 UNL1111111111 0.2023 38 H 4.6846 -1.6136 -1.8776 H 1 UNL1111111111 0.1902 39 H 3.2172 -1.1818 -2.7985 H 1 UNL1111111111 0.1902 40 H 2.9344 2.0431 2.8526 H 1 UNL1111111111 0.1872 41 H 4.4398 2.5801 2.0516 H 1 UNL1111111111 0.1832 42 H 4.0289 0.8487 2.1239 H 1 UNL1111111111 0.2111 43 H -2.5613 -2.1767 2.8630 H 1 UNL1111111111 0.1878 44 H -3.8807 -3.0709 2.0545 H 1 UNL1111111111 0.1847 45 H -3.6775 -1.3236 1.7724 H 1 UNL1111111111 0.2052 46 H -3.6329 1.6486 1.5116 H 1 UNL1111111111 0.2035 47 H -4.0970 3.3583 1.3560 H 1 UNL1111111111 0.1840 48 H -2.7011 2.8990 2.3712 H 1 UNL1111111111 0.1847 @BOND 1 1 12 1 2 1 17 1 3 2 13 1 4 2 19 1 5 3 14 1 6 3 20 1 7 4 15 1 8 4 21 1 9 5 16 1 10 5 23 1 11 6 17 2 12 7 19 2 13 8 20 2 14 9 21 2 15 10 23 2 16 11 18 3 17 12 13 1 18 12 14 1 19 12 28 1 20 13 15 1 21 13 29 1 22 14 16 1 23 14 30 1 24 15 18 1 25 15 31 1 26 16 32 1 27 16 33 1 28 17 22 1 29 19 24 1 30 20 25 1 31 21 26 1 32 22 34 1 33 22 35 1 34 22 36 1 35 23 27 1 36 24 37 1 37 24 38 1 38 24 39 1 39 25 40 1 40 25 41 1 41 25 42 1 42 26 43 1 43 26 44 1 44 26 45 1 45 27 46 1 46 27 47 1 47 27 48 1