@MOLECULE PR 27 29 1 0 0 SMALL bcc @ATOM 1 C -2.4440 -1.6160 0.0000 ca 1 PR -0.0765 2 C1 -3.5890 -0.8890 0.0010 ca 1 PR -0.1666 3 C2 -3.5650 0.5130 0.0010 ca 1 PR 0.1548 4 C3 -2.3800 1.2110 -0.0000 ca 1 PR -0.2727 5 C4 -1.1600 0.5080 -0.0010 ca 1 PR 0.4701 6 N 0.0000 1.1590 -0.0010 nb 1 PR -0.6874 7 C5 1.1600 0.5080 -0.0010 ca 1 PR 0.4700 8 C6 1.1970 -0.9580 -0.0010 ca 1 PR -0.1952 9 C7 2.4440 -1.6160 0.0000 ca 1 PR -0.0765 10 C8 3.5890 -0.8890 0.0010 ca 1 PR -0.1664 11 C9 3.5650 0.5130 0.0010 ca 1 PR 0.1547 12 C10 2.3800 1.2110 -0.0000 ca 1 PR -0.2727 13 N1 4.7690 1.2140 0.0010 nh 1 PR -0.8214 14 C11 -0.0000 -1.6780 -0.0010 ca 1 PR -0.0391 15 C12 -1.1970 -0.9580 -0.0010 ca 1 PR -0.1952 16 N2 -4.7690 1.2140 0.0010 nh 1 PR -0.8215 17 H -2.4870 -2.6950 0.0050 ha 1 PR 0.1319 18 H1 -4.5400 -1.4010 0.0010 ha 1 PR 0.1344 19 H2 -2.3860 2.2910 -0.0010 ha 1 PR 0.1503 20 H3 2.4870 -2.6950 0.0010 ha 1 PR 0.1319 21 H4 4.5400 -1.4010 0.0020 ha 1 PR 0.1344 22 H5 2.3860 2.2910 -0.0010 ha 1 PR 0.1503 23 H6 5.6110 0.7320 0.0020 hn 1 PR 0.3920 24 H7 4.7650 2.1840 0.0010 hn 1 PR 0.3951 25 H8 -0.0000 -2.7580 -0.0010 ha 1 PR 0.1340 26 H9 -5.6110 0.7320 0.0010 hn 1 PR 0.3921 27 H10 -4.7650 2.1840 0.0010 hn 1 PR 0.3952 @BOND 1 1 2 ar 2 1 15 ar 3 1 17 1 4 2 3 ar 5 2 18 1 6 3 4 ar 7 3 16 1 8 4 5 ar 9 4 19 1 10 5 6 1 11 5 15 ar 12 6 7 2 13 7 8 ar 14 7 12 ar 15 8 9 ar 16 8 14 2 17 9 10 ar 18 9 20 1 19 10 11 ar 20 10 21 1 21 11 12 ar 22 11 13 1 23 12 22 1 24 13 23 1 25 13 24 1 26 14 15 1 27 14 25 1 28 16 26 1 29 16 27 1 @SUBSTRUCTURE 1 1 TEMP 0 **** **** 0 ROOT