@MOLECULE DB03663 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 2.2311 -3.5304 -1.5991 O.2 1 noname -0.2888 2 C1 1.1229 -3.3552 -1.0480 C.2 1 noname 0.1534 3 C2 0.1050 -4.4001 -1.1071 C.3 1 noname 0.0144 4 C3 0.8465 -2.1057 -0.3452 C.3 1 noname 0.1139 5 C4 -0.7668 -4.1933 -2.3473 C.3 1 noname -0.0557 6 C5 0.7834 -5.7694 -1.1830 C.3 1 noname -0.0557 7 O2 0.5597 -2.3826 1.0177 O.3 1 noname -0.2287 8 C6 0.3041 -1.2272 1.6675 C.2 1 noname 0.0695 9 N1 -0.9639 -0.7186 1.7528 N.2 1 noname -0.2160 10 C7 1.3352 -0.4849 2.2927 C.2 1 noname 0.0208 11 C8 -1.2876 0.4445 2.4172 C.2 1 noname 0.0684 12 N2 2.6437 -0.7228 2.4515 N.3 1 noname -0.0092 13 C9 1.0115 0.7123 2.9332 C.2 1 noname 0.1002 14 N3 -0.2811 1.1698 3.0039 N.2 1 noname -0.2138 15 N4 -2.5599 0.8591 2.4890 N.3 1 noname -0.0829 16 C10 3.1325 0.3365 3.1333 C.2 1 noname -0.0220 17 N5 2.1588 1.2327 3.4117 N.2 1 noname -0.1889 18 H1 -0.4911 -4.3152 -0.1984 H 1 noname 0.0377 19 H2 1.7664 -1.5209 -0.3514 H 1 noname 0.0655 20 H3 -0.0664 -1.6900 -0.7716 H 1 noname 0.0655 21 H4 -1.0536 -5.1625 -2.7555 H 1 noname 0.0237 22 H5 -1.6620 -3.6351 -2.0733 H 1 noname 0.0237 23 H6 -0.2057 -3.6351 -3.0968 H 1 noname 0.0237 24 H7 0.9672 -6.1403 -0.1747 H 1 noname 0.0237 25 H8 0.1357 -6.4668 -1.7143 H 1 noname 0.0237 26 H9 1.7306 -5.6765 -1.7143 H 1 noname 0.0237 27 H10 3.1544 -1.5309 2.1255 H 1 noname 0.1539 28 H11 -2.7684 1.8469 2.5161 H 1 noname 0.1273 29 H12 -3.3103 0.1836 2.5161 H 1 noname 0.1273 30 H13 4.1772 0.4531 3.4216 H 1 noname 0.1014 @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 7 8 1 8 8 9 2 9 8 10 1 10 9 11 1 11 10 12 1 12 10 13 2 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 1 17 13 14 1 18 16 17 2 19 3 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 5 23 1 25 6 24 1 26 6 25 1 27 6 26 1 28 12 27 1 29 15 28 1 30 15 29 1 31 16 30 1 @SUBSTRUCTURE 1 noname 1