@MOLECULE DB07077 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0599 -1.6657 -0.8390 O.3 1 noname -0.2729 2 C1 -1.1948 -2.4779 -2.0009 C.3 1 noname 0.0886 3 B1 0.4207 -1.8966 -0.5214 B 1 noname 0.1196 4 C2 0.1666 -2.4484 -2.7193 C.3 1 noname 0.0594 5 C3 -2.2674 -1.8842 -2.9163 C.3 1 noname 0.0701 6 O2 1.1866 -2.4943 -1.7142 O.3 1 noname -0.2763 7 C4 1.1378 -1.2048 0.7069 C.2 1 noname -0.0548 8 O3 -3.5069 -1.8374 -2.2249 O.3 1 noname -0.3935 9 C5 1.4895 0.1843 0.6084 C.2 1 noname -0.0243 10 C6 1.3687 -1.9591 1.9092 C.2 1 noname -0.0243 11 C7 2.0675 0.8474 1.7356 C.2 1 noname -0.0448 12 C8 1.9459 -1.2993 3.0406 C.2 1 noname -0.0448 13 C9 2.2770 0.0934 2.9307 C.2 1 noname -0.0056 14 N1 2.8054 0.7126 3.9951 N.3 1 noname -0.0114 15 C10 1.8441 1.2145 4.7300 C.2 1 noname -0.1217 16 N2 2.1246 1.8504 5.7990 N.2 1 noname -0.2707 17 N3 0.5946 1.0631 4.3667 N.3 1 noname -0.1313 18 H1 -1.4893 -3.4748 -1.6731 H 1 noname 0.0634 19 H2 0.2710 -3.3681 -3.2949 H 1 noname 0.0576 20 H3 0.2740 -1.4820 -3.2119 H 1 noname 0.0576 21 H4 -2.0052 -0.8448 -3.1138 H 1 noname 0.0591 22 H5 -2.4230 -2.5741 -3.7458 H 1 noname 0.0591 23 H6 -3.3458 -1.8435 -1.2786 H 1 noname 0.2101 24 H7 1.3184 0.7329 -0.3178 H 1 noname 0.0619 25 H8 1.1098 -3.0165 1.9623 H 1 noname 0.0619 26 H9 2.3415 1.9012 1.6852 H 1 noname 0.0639 27 H10 2.1293 -1.8455 3.9658 H 1 noname 0.0639 28 H11 3.7887 0.7901 4.2125 H 1 noname 0.1367 29 H12 2.3192 1.1930 6.5406 H 1 noname 0.1898 30 H13 0.0077 1.8730 4.2266 H 1 noname 0.1267 31 H14 0.2182 0.1363 4.2266 H 1 noname 0.1267 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 6 1 8 5 8 1 9 7 9 2 10 7 10 1 11 9 11 1 12 10 12 2 13 11 13 2 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 2 18 1 20 4 19 1 21 4 20 1 22 5 21 1 23 5 22 1 24 8 23 1 25 9 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 14 28 1 30 16 29 1 31 17 30 1 32 17 31 1 @SUBSTRUCTURE 1 noname 1