@MOLECULE DB02211 29 30 1 SMALL USER_CHARGES @ATOM 1 N1 2.0587 -0.2194 -0.7580 N.3 1 noname -0.2882 2 C1 0.9274 0.3140 0.0210 C.3 1 noname 0.0361 3 C2 3.3104 0.3266 -0.2359 C.3 1 noname 0.0602 4 C3 2.0804 -1.6773 -0.6501 C.3 1 noname -0.0118 5 C4 -0.4118 -0.1357 -0.3739 C.2 1 noname -0.0510 6 C5 0.8159 1.8490 -0.1134 C.3 1 noname -0.0292 7 C6 4.3561 -0.1665 -0.9559 C.1 1 noname -0.1004 8 C7 -1.2026 0.9289 -0.8539 C.2 1 noname -0.0481 9 C8 -0.9386 -1.4497 -0.2324 C.2 1 noname -0.0537 10 C9 -0.4678 2.1838 -0.9016 C.3 1 noname 0.0090 11 C10 5.2728 -0.5987 -1.5871 C.1 1 noname -0.1091 12 C11 -2.5617 0.7460 -1.2195 C.2 1 noname -0.0625 13 C12 -2.3194 -1.6423 -0.5583 C.2 1 noname -0.0669 14 C13 -3.1173 -0.5627 -1.0450 C.2 1 noname -0.0627 15 H1 1.1665 -0.0994 1.0008 H 1 noname 0.0518 16 H2 3.3109 1.4012 -0.4186 H 1 noname 0.0570 17 H3 3.4474 -0.0542 0.7762 H 1 noname 0.0570 18 H4 2.0846 -1.9637 0.4016 H 1 noname 0.0394 19 H5 1.1964 -2.0907 -1.1357 H 1 noname 0.0394 20 H6 2.9762 -2.0643 -1.1357 H 1 noname 0.0394 21 H7 0.6837 2.2476 0.8925 H 1 noname 0.0289 22 H8 1.6576 2.1769 -0.7234 H 1 noname 0.0289 23 H9 -0.3118 -2.2729 0.1107 H 1 noname 0.0626 24 H10 -1.0461 2.9210 -0.3446 H 1 noname 0.0316 25 H11 -0.2079 2.3694 -1.9438 H 1 noname 0.0316 26 H12 6.0432 -0.9619 -0.9069 H 1 noname 0.1238 27 H13 -3.1516 1.5724 -1.6160 H 1 noname 0.0625 28 H14 -2.7705 -2.6267 -0.4339 H 1 noname 0.0622 29 H15 -4.1653 -0.7401 -1.2867 H 1 noname 0.0622 @BOND 1 2 1 1 2 1 3 1 3 1 4 1 4 2 5 1 5 2 6 1 6 3 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 3 11 8 12 1 12 8 10 1 13 9 13 2 14 12 14 2 15 13 14 1 16 2 15 1 17 3 16 1 18 3 17 1 19 4 18 1 20 4 19 1 21 4 20 1 22 6 21 1 23 6 22 1 24 9 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 12 27 1 29 13 28 1 30 14 29 1 @SUBSTRUCTURE 1 noname 1