@MOLECULE DB01974 30 30 1 SMALL USER_CHARGES @ATOM 1 S1 3.1182 -0.1341 0.2110 S.3 1 noname -0.1342 2 C1 1.3617 -0.2982 -0.1465 C.3 1 noname 0.0988 3 C2 3.3819 1.2871 1.2838 C.3 1 noname 0.0201 4 N1 0.8812 0.9219 -0.8202 N.3 1 noname -0.1136 5 C3 1.1747 -1.2753 -1.1469 C.2 1 noname 0.0116 6 C4 4.8749 1.4266 1.5877 C.3 1 noname 0.1004 7 O1 0.4718 0.6049 -2.0837 O.3 1 noname -0.2732 8 C5 0.6669 -0.6967 -2.2204 C.2 1 noname 0.0061 9 N2 5.0891 2.5809 2.4590 N.3 1 noname -0.3187 10 C6 5.6098 1.6154 0.3403 C.2 1 noname 0.1441 11 C7 0.3565 -1.4111 -3.4196 C.3 1 noname 0.1401 12 O2 6.4913 0.7954 0.0041 O.2 1 noname -0.2494 13 O3 5.3374 2.6755 -0.4498 O.3 1 noname -0.2138 14 N3 1.1339 -0.8617 -4.5292 N.3 1 noname -0.3140 15 C8 -1.0681 -1.2780 -3.7105 C.2 1 noname 0.1471 16 O4 -1.7908 -2.2960 -3.7739 O.2 1 noname -0.2473 17 O5 -1.6047 -0.0556 -3.9110 O.3 1 noname -0.2122 18 H1 0.6859 -0.5509 0.6706 H 1 noname 0.0652 19 H2 3.1382 2.2012 0.7423 H 1 noname 0.0402 20 H3 2.9331 1.0949 2.2583 H 1 noname 0.0402 21 H4 0.8375 1.8640 -0.4587 H 1 noname 0.1569 22 H5 1.3946 -2.3417 -1.0969 H 1 noname 0.0627 23 H6 5.2740 0.5435 2.0866 H 1 noname 0.0580 24 H7 6.0230 2.8200 2.7600 H 1 noname 0.1192 25 H8 4.3030 3.1392 2.7600 H 1 noname 0.1192 26 H9 0.6094 -2.4605 -3.2683 H 1 noname 0.0646 27 H10 5.1409 3.4399 0.0967 H 1 noname 0.2213 28 H11 0.6860 -0.6720 -5.4144 H 1 noname 0.1195 29 H12 2.1188 -0.6720 -4.4106 H 1 noname 0.1195 30 H13 -1.7860 0.3572 -3.0634 H 1 noname 0.2213 @BOND 1 2 1 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 6 9 1 9 6 10 1 10 7 8 1 11 8 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 11 15 1 16 15 16 2 17 15 17 1 18 2 18 1 19 3 19 1 20 3 20 1 21 4 21 1 22 5 22 1 23 6 23 1 24 9 24 1 25 9 25 1 26 11 26 1 27 13 27 1 28 14 28 1 29 14 29 1 30 17 30 1 @SUBSTRUCTURE 1 noname 1