@MOLECULE DB01815 33 32 1 SMALL USER_CHARGES @ATOM 1 O1 5.3525 -2.1387 -1.3033 O.2 1 noname -0.2460 2 C1 4.2487 -2.3042 -0.7405 C.2 1 noname 0.1490 3 O2 3.5067 -3.3974 -1.0179 O.3 1 noname -0.2112 4 C2 3.7620 -1.3153 0.2170 C.3 1 noname 0.1803 5 N1 2.4894 -0.7689 -0.2512 N.3 1 noname -0.2971 6 C3 3.5698 -1.9506 1.5175 C.2 1 noname 0.1490 7 C4 2.0020 0.2214 0.7076 C.3 1 noname -0.0036 8 O3 4.2050 -1.5409 2.5131 O.2 1 noname -0.2460 9 O4 2.7062 -2.9803 1.6447 O.3 1 noname -0.2112 10 C5 0.6702 0.7933 0.2176 C.3 1 noname -0.0405 11 C6 0.1601 1.8296 1.2209 C.3 1 noname -0.0501 12 C7 -1.1717 2.4015 0.7309 C.3 1 noname -0.0283 13 C8 -1.6817 3.4378 1.7343 C.3 1 noname 0.0912 14 N2 -2.9544 3.9843 1.2661 N.3 1 noname -0.3194 15 C9 -0.7054 4.5162 1.8590 C.2 1 noname 0.1437 16 O5 -0.1827 4.7610 2.9677 O.2 1 noname -0.2496 17 O6 -0.3673 5.2490 0.7767 O.3 1 noname -0.2140 18 H1 3.2264 -3.8104 -0.1979 H 1 noname 0.2213 19 H2 4.4919 -0.5112 0.3105 H 1 noname 0.0685 20 H3 2.0196 -1.0344 -1.1050 H 1 noname 0.1235 21 H4 1.8056 -0.3251 1.6300 H 1 noname 0.0428 22 H5 2.7309 1.0318 0.6989 H 1 noname 0.0428 23 H6 2.5563 -3.1591 2.5759 H 1 noname 0.2213 24 H7 0.8793 1.3285 -0.7087 H 1 noname 0.0279 25 H8 -0.0459 -0.0284 0.2224 H 1 noname 0.0279 26 H9 -0.0490 1.2944 2.1472 H 1 noname 0.0268 27 H10 0.8763 2.6513 1.2161 H 1 noname 0.0268 28 H11 -0.9625 2.9367 -0.1953 H 1 noname 0.0288 29 H12 -1.8878 1.5798 0.7358 H 1 noname 0.0288 30 H13 -1.8386 3.0059 2.7227 H 1 noname 0.0571 31 H14 -3.0488 4.9768 1.1043 H 1 noname 0.1191 32 H15 -3.7391 3.3694 1.1043 H 1 noname 0.1191 33 H16 -0.1406 4.6625 0.0513 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 2 8 6 9 1 9 7 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 15 16 2 16 15 17 1 17 3 18 1 18 4 19 1 19 5 20 1 20 7 21 1 21 7 22 1 22 9 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 12 29 1 29 13 30 1 30 14 31 1 31 14 32 1 32 17 33 1 @SUBSTRUCTURE 1 noname 1