@MOLECULE DB04599 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 -3.4124 -2.4706 -0.8029 O.2 1 noname -0.2875 2 C1 -2.7376 -2.3687 0.2443 C.2 1 noname 0.0857 3 N1 -1.4887 -1.6456 0.4678 N.3 1 noname 0.0805 4 C2 -3.0052 -2.9700 1.6280 C.3 1 noname 0.0231 5 C3 -1.0657 -0.8160 -0.6823 C.2 1 noname 0.0476 6 C4 -1.8026 -0.8739 1.6711 C.3 1 noname 0.0144 7 C5 -2.5617 -1.8492 2.5688 C.3 1 noname -0.0311 8 O2 -1.8271 -0.7129 -1.6682 O.2 1 noname -0.2887 9 C6 0.2484 -0.0959 -0.7002 C.2 1 noname -0.0228 10 C7 1.1869 -0.0974 0.3949 C.2 1 noname -0.0048 11 C8 0.5229 0.6914 -1.8758 C.2 1 noname -0.0048 12 C9 2.3625 0.7077 0.3481 C.2 1 noname -0.0153 13 C10 1.6957 1.5042 -1.9402 C.2 1 noname -0.0153 14 C11 2.5926 1.5066 -0.8207 C.2 1 noname 0.0178 15 O3 3.6921 2.2885 -0.8689 O.3 1 noname -0.2750 16 C12 3.3867 3.5681 -0.3344 C.3 1 noname 0.0423 17 H1 -4.0812 -3.1029 1.7402 H 1 noname 0.0361 18 H2 -2.3339 -3.8174 1.7677 H 1 noname 0.0361 19 H3 -0.8553 -0.6290 2.1515 H 1 noname 0.0441 20 H4 -2.4844 -0.0775 1.3729 H 1 noname 0.0441 21 H5 -3.4567 -1.3424 2.9296 H 1 noname 0.0285 22 H6 -1.8505 -2.2711 3.2789 H 1 noname 0.0285 23 H7 1.0047 -0.7173 1.2728 H 1 noname 0.0631 24 H8 -0.1623 0.6719 -2.7233 H 1 noname 0.0631 25 H9 3.0649 0.7123 1.1816 H 1 noname 0.0650 26 H10 1.9015 2.1089 -2.8235 H 1 noname 0.0650 27 H11 3.3984 3.5194 0.7544 H 1 noname 0.0535 28 H12 4.1294 4.2902 -0.6737 H 1 noname 0.0535 29 H13 2.3980 3.8771 -0.6737 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 7 1 10 9 10 2 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 13 14 1 16 14 15 1 17 15 16 1 18 4 17 1 19 4 18 1 20 6 19 1 21 6 20 1 22 7 21 1 23 7 22 1 24 10 23 1 25 11 24 1 26 12 25 1 27 13 26 1 28 16 27 1 29 16 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1