@MOLECULE DB00827 29 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.1184 -1.0672 0.0552 O.2 1 noname -0.2760 2 C1 1.4060 -0.0418 -0.0042 C.2 1 noname 0.1283 3 C2 1.9932 1.2350 -0.1810 C.2 1 noname 0.1525 4 C3 0.0062 -0.1352 0.1033 C.2 1 noname -0.0044 5 N1 1.1552 2.3194 -0.1783 N.2 1 noname -0.2203 6 C4 3.3650 1.3823 -0.3506 C.2 1 noname 0.1485 7 C5 -0.8199 1.0497 -0.0418 C.2 1 noname 0.0256 8 C6 -0.5671 -1.4099 0.3611 C.2 1 noname 0.0315 9 N2 -0.1617 2.2521 -0.1141 N.3 1 noname 0.0339 10 O2 3.8570 2.5210 -0.5047 O.2 1 noname -0.2407 11 O3 4.1658 0.2955 -0.3489 O.3 1 noname -0.2060 12 C7 -2.2354 0.9836 -0.1125 C.2 1 noname 0.0082 13 C8 -1.9727 -1.4261 0.3708 C.2 1 noname 0.0256 14 C9 -0.9115 3.4462 -0.1200 C.3 1 noname 0.0226 15 C10 -2.7581 -0.3187 0.0499 C.2 1 noname 0.0550 16 O4 -2.7246 -2.4717 0.7037 O.3 1 noname -0.2473 17 C11 -1.1150 3.9277 1.3179 C.3 1 noname -0.0501 18 O5 -4.0446 -0.6729 -0.0440 O.3 1 noname -0.2417 19 C12 -3.9027 -2.1101 -0.0071 C.3 1 noname 0.1587 20 H1 0.0262 -2.3071 0.5379 H 1 noname 0.0659 21 H2 4.3550 0.0388 0.5566 H 1 noname 0.2217 22 H3 -2.8664 1.8571 -0.2773 H 1 noname 0.0668 23 H4 -0.2884 4.1756 -0.6376 H 1 noname 0.0452 24 H5 -1.8848 3.1737 -0.5281 H 1 noname 0.0452 25 H6 -1.2087 3.0666 1.9796 H 1 noname 0.0244 26 H7 -0.2595 4.5298 1.6240 H 1 noname 0.0244 27 H8 -2.0219 4.5298 1.3745 H 1 noname 0.0244 28 H9 -3.7535 -2.4398 -1.0353 H 1 noname 0.0892 29 H10 -4.7411 -2.4961 0.5727 H 1 noname 0.0892 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 8 13 2 14 9 14 1 15 12 15 2 16 13 16 1 17 13 15 1 18 14 17 1 19 15 18 1 20 16 19 1 21 18 19 1 22 8 20 1 23 11 21 1 24 12 22 1 25 14 23 1 26 14 24 1 27 17 25 1 28 17 26 1 29 17 27 1 30 19 28 1 31 19 29 1 @SUBSTRUCTURE 1 noname 1