@MOLECULE DB02566 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.7911 3.8978 0.2097 O.2 1 noname -0.2486 2 C1 1.6545 3.6802 -0.2627 C.2 1 noname 0.1114 3 O2 0.9866 4.6674 -0.8967 O.3 1 noname -0.2111 4 C2 1.0782 2.4217 -0.1354 C.2 1 noname 0.0519 5 N1 1.8725 1.3025 -0.0840 N.2 1 noname -0.1894 6 C3 -0.3335 2.2895 -0.0580 C.2 1 noname 0.0394 7 C4 1.3803 0.0432 0.1022 C.2 1 noname 0.0394 8 C5 -0.8919 1.0007 0.1231 C.2 1 noname 0.0034 9 C6 -0.0463 -0.1385 0.2261 C.2 1 noname 0.0340 10 C7 2.3147 -1.1122 0.2011 C.3 1 noname 0.1001 11 C8 -2.3408 0.8407 0.2045 C.3 1 noname 0.0770 12 C9 -0.5409 -1.3903 0.5544 C.2 1 noname -0.0346 13 O3 3.5488 -0.6771 0.7524 O.3 1 noname -0.3863 14 C10 1.7240 -2.2410 1.0836 C.3 1 noname -0.0027 15 O4 -2.7823 -0.0119 -0.8417 O.3 1 noname -0.3885 16 C11 -2.7108 0.2245 1.5551 C.3 1 noname -0.0347 17 C12 0.2737 -2.3860 0.9548 C.2 1 noname -0.0676 18 H1 0.5901 5.2534 -0.2479 H 1 noname 0.2217 19 H2 -0.9788 3.1644 -0.1364 H 1 noname 0.0651 20 H3 2.5345 -1.4611 -0.8079 H 1 noname 0.0671 21 H4 -2.8125 1.8094 0.0393 H 1 noname 0.0649 22 H5 -1.6091 -1.5992 0.4955 H 1 noname 0.0626 23 H6 3.4955 -0.6959 1.7107 H 1 noname 0.2110 24 H7 2.1317 -3.1814 0.7126 H 1 noname 0.0340 25 H8 1.8834 -1.9497 2.1218 H 1 noname 0.0340 26 H9 -2.6705 -0.9278 -0.5768 H 1 noname 0.2108 27 H10 -2.6893 -0.8625 1.4766 H 1 noname 0.0260 28 H11 -1.9951 0.5484 2.3106 H 1 noname 0.0260 29 H12 -3.7118 0.5484 1.8403 H 1 noname 0.0260 30 H13 -0.2457 -3.3182 1.1767 H 1 noname 0.0577 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 2 9 7 10 1 10 8 11 1 11 8 9 1 12 9 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 11 16 1 17 12 17 2 18 14 17 1 19 3 18 1 20 6 19 1 21 10 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 31 17 30 1 @SUBSTRUCTURE 1 noname 1