@MOLECULE DB04657 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 -3.6291 -2.0993 2.1625 S.3 1 noname -0.0745 2 C1 -3.4965 -1.9890 0.4344 C.2 1 noname 0.0776 3 C2 -1.9502 -1.7623 2.8257 C.3 1 noname 0.0223 4 C3 -2.3275 -2.3956 -0.0868 C.2 1 noname 0.0198 5 C4 -4.6389 -1.4907 -0.2957 C.2 1 noname 0.1152 6 C5 -0.8588 -2.0998 1.7811 C.3 1 noname 0.0624 7 O1 -1.3181 -2.9124 0.6589 O.3 1 noname -0.2757 8 C6 -2.1366 -2.2780 -1.4991 C.3 1 noname -0.0166 9 O2 -5.7991 -1.7097 0.1145 O.2 1 noname -0.2700 10 N1 -4.4214 -0.7418 -1.4972 N.3 1 noname -0.1355 11 C7 -5.2923 0.1471 -2.0580 C.2 1 noname -0.0222 12 C8 -5.9205 1.2214 -1.3272 C.2 1 noname -0.0360 13 C9 -5.6179 -0.0810 -3.4425 C.2 1 noname -0.0360 14 C10 -6.9131 2.0330 -1.9581 C.2 1 noname -0.0544 15 C11 -6.6167 0.7202 -4.0771 C.2 1 noname -0.0544 16 C12 -7.2484 1.7540 -3.3152 C.2 1 noname -0.0618 17 H1 -1.8297 -0.6894 2.9756 H 1 noname 0.0408 18 H2 -1.7384 -2.4537 3.6412 H 1 noname 0.0408 19 H3 -0.5545 -1.1564 1.3280 H 1 noname 0.0580 20 H4 -0.1221 -2.7244 2.2865 H 1 noname 0.0580 21 H5 -2.0768 -3.2723 -1.9417 H 1 noname 0.0301 22 H6 -2.9757 -1.7360 -1.9353 H 1 noname 0.0301 23 H7 -1.2118 -1.7360 -1.6969 H 1 noname 0.0301 24 H8 -3.5563 -0.8529 -2.0064 H 1 noname 0.1374 25 H9 -5.6435 1.4212 -0.2921 H 1 noname 0.0639 26 H10 -5.1084 -0.8599 -4.0098 H 1 noname 0.0639 27 H11 -7.4019 2.8439 -1.4180 H 1 noname 0.0623 28 H12 -6.8903 0.5469 -5.1178 H 1 noname 0.0623 29 H13 -8.0215 2.3573 -3.7912 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 5 10 1 10 6 7 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 15 16 1 18 3 17 1 19 3 18 1 20 6 19 1 21 6 20 1 22 8 21 1 23 8 22 1 24 8 23 1 25 10 24 1 26 12 25 1 27 13 26 1 28 14 27 1 29 15 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1