@MOLECULE centralite 40 41 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0399 -0.0547 0.0012 O.2 1 UNL1111111111 -0.5466 2 N -1.1244 1.0358 0.5998 N.am 1 UNL1111111111 -0.5104 3 N -1.0861 -1.0743 -0.5985 N.am 1 UNL1111111111 -0.5105 4 C -1.8224 -0.0326 0.0010 C.2 1 UNL1111111111 0.7010 5 C -1.9751 2.1471 1.0911 C.3 1 UNL1111111111 -0.0313 6 C -1.8954 -2.2150 -1.0922 C.3 1 UNL1111111111 -0.0313 7 C 0.1613 1.4464 0.1229 C.ar 1 UNL1111111111 0.1861 8 C 0.2138 -1.4385 -0.1223 C.ar 1 UNL1111111111 0.1862 9 C -2.4751 3.0536 -0.0351 C.3 1 UNL1111111111 -0.4790 10 C -2.3630 -3.1411 0.0327 C.3 1 UNL1111111111 -0.4788 11 C 0.4461 1.5325 -1.2452 C.ar 1 UNL1111111111 -0.2054 12 C 0.5021 -1.5158 1.2461 C.ar 1 UNL1111111111 -0.2054 13 C 1.1385 1.7647 1.0756 C.ar 1 UNL1111111111 -0.1858 14 C 1.2016 -1.7211 -1.0755 C.ar 1 UNL1111111111 -0.1859 15 C 1.7186 1.9176 -1.6561 C.ar 1 UNL1111111111 -0.1192 16 C 1.7873 -1.8569 1.6558 C.ar 1 UNL1111111111 -0.1192 17 C 2.4046 2.1500 0.6481 C.ar 1 UNL1111111111 -0.1236 18 C 2.4803 -2.0624 -0.6485 C.ar 1 UNL1111111111 -0.1236 19 C 2.6977 2.2247 -0.7130 C.ar 1 UNL1111111111 -0.1706 20 C 2.7763 -2.1286 0.7125 C.ar 1 UNL1111111111 -0.1707 21 H -2.8394 1.7013 1.6400 H 1 UNL1111111111 0.1628 22 H -1.3760 2.7259 1.8289 H 1 UNL1111111111 0.1394 23 H -2.7751 -1.7991 -1.6401 H 1 UNL1111111111 0.1628 24 H -1.2757 -2.7706 -1.8307 H 1 UNL1111111111 0.1394 25 H -1.6472 3.4826 -0.6105 H 1 UNL1111111111 0.1512 26 H -3.1112 2.4919 -0.7347 H 1 UNL1111111111 0.1687 27 H -3.0742 3.8803 0.3600 H 1 UNL1111111111 0.1513 28 H -1.5201 -3.5403 0.6077 H 1 UNL1111111111 0.1512 29 H -3.0195 -2.6038 0.7324 H 1 UNL1111111111 0.1687 30 H -2.9307 -3.9886 -0.3647 H 1 UNL1111111111 0.1513 31 H -0.3185 1.2827 -1.9791 H 1 UNL1111111111 0.1702 32 H -0.2706 -1.2933 1.9800 H 1 UNL1111111111 0.1702 33 H 0.9086 1.6914 2.1366 H 1 UNL1111111111 0.1663 34 H 0.9694 -1.6546 -2.1363 H 1 UNL1111111111 0.1663 35 H 1.9478 1.9777 -2.7188 H 1 UNL1111111111 0.1521 36 H 2.0184 -1.9098 2.7185 H 1 UNL1111111111 0.1521 37 H 3.1724 2.3874 1.3826 H 1 UNL1111111111 0.1497 38 H 3.2558 -2.2720 -1.3833 H 1 UNL1111111111 0.1497 39 H 3.6921 2.5205 -1.0386 H 1 UNL1111111111 0.1504 40 H 3.7804 -2.3903 1.0372 H 1 UNL1111111111 0.1504 @BOND 1 1 4 2 2 2 4 am 3 2 5 1 4 2 7 1 5 3 4 am 6 3 6 1 7 3 8 1 8 5 9 1 9 5 21 1 10 5 22 1 11 6 10 1 12 6 23 1 13 6 24 1 14 7 11 ar 15 7 13 ar 16 8 12 ar 17 8 14 ar 18 9 25 1 19 9 26 1 20 9 27 1 21 10 28 1 22 10 29 1 23 10 30 1 24 11 15 ar 25 11 31 1 26 12 16 ar 27 12 32 1 28 13 17 ar 29 13 33 1 30 14 18 ar 31 14 34 1 32 15 19 ar 33 15 35 1 34 16 20 ar 35 16 36 1 36 17 19 ar 37 17 37 1 38 18 20 ar 39 18 38 1 40 19 39 1 41 20 40 1