@MOLECULE nocertone 45 48 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.5422 1.4520 -0.7143 O.2 1 UNL1111111111 -0.2125 2 O -0.5723 -1.9681 1.5784 O.3 1 UNL1111111111 -0.3574 3 N 4.9083 1.6472 0.4310 N.3 1 UNL1111111111 -0.3872 4 C -2.0684 -0.4059 0.5198 C.ar 1 UNL1111111111 -0.1839 5 C -1.0681 0.2879 -0.1034 C.ar 1 UNL1111111111 0.1686 6 C 0.3490 0.0428 -0.2511 C.2 1 UNL1111111111 -0.0661 7 C -3.2871 0.3407 0.3033 C.ar 1 UNL1111111111 -0.0738 8 C -1.9330 -1.6647 1.2782 C.3 1 UNL1111111111 -0.0024 9 C 0.6923 -1.3742 -0.3962 C.ar 1 UNL1111111111 -0.0638 10 C -2.9010 1.4707 -0.4634 C.ar 1 UNL1111111111 0.1404 11 C 1.2359 1.0533 -0.2164 C.2 1 UNL1111111111 -0.0815 12 C 2.7077 0.8746 -0.3203 C.3 1 UNL1111111111 -0.2973 13 C 0.1824 -2.3340 0.4896 C.ar 1 UNL1111111111 0.2115 14 C 3.4600 1.9700 0.4654 C.3 1 UNL1111111111 -0.1084 15 C -4.6245 0.1922 0.6544 C.ar 1 UNL1111111111 -0.1129 16 C 1.5234 -1.8100 -1.4310 C.ar 1 UNL1111111111 -0.1183 17 C -3.7828 2.4473 -0.8965 C.ar 1 UNL1111111111 -0.2000 18 C 0.5118 -3.6853 0.3818 C.ar 1 UNL1111111111 -0.2151 19 C -5.5258 1.1649 0.2305 C.ar 1 UNL1111111111 -0.1816 20 C -5.1146 2.2700 -0.5312 C.ar 1 UNL1111111111 -0.1177 21 C 1.8560 -3.1573 -1.5530 C.ar 1 UNL1111111111 -0.1789 22 C 1.3606 -4.0911 -0.6437 C.ar 1 UNL1111111111 -0.1177 23 C 5.6070 2.2285 1.5970 C.3 1 UNL1111111111 -0.2830 24 C 5.5321 2.1118 -0.8261 C.3 1 UNL1111111111 -0.2830 25 H -2.3620 -1.5845 2.3017 H 1 UNL1111111111 0.1605 26 H -2.3972 -2.5215 0.7494 H 1 UNL1111111111 0.1383 27 H 0.8918 2.0853 -0.1020 H 1 UNL1111111111 0.1600 28 H 3.0191 0.8859 -1.3858 H 1 UNL1111111111 0.1580 29 H 3.0316 -0.1220 0.0609 H 1 UNL1111111111 0.1814 30 H 3.2272 2.9740 0.0566 H 1 UNL1111111111 0.1140 31 H 3.1075 1.9615 1.5205 H 1 UNL1111111111 0.1431 32 H -4.9541 -0.6598 1.2422 H 1 UNL1111111111 0.1549 33 H 1.9084 -1.0889 -2.1518 H 1 UNL1111111111 0.1578 34 H -3.4525 3.2955 -1.4853 H 1 UNL1111111111 0.1692 35 H 0.1101 -4.3969 1.0985 H 1 UNL1111111111 0.1672 36 H -6.5777 1.0700 0.4933 H 1 UNL1111111111 0.1512 37 H -5.8562 3.0042 -0.8426 H 1 UNL1111111111 0.1507 38 H 2.5065 -3.4815 -2.3623 H 1 UNL1111111111 0.1523 39 H 1.6333 -5.1405 -0.7385 H 1 UNL1111111111 0.1487 40 H 5.1942 1.7834 2.5185 H 1 UNL1111111111 0.1491 41 H 5.5406 3.3231 1.6727 H 1 UNL1111111111 0.1166 42 H 6.6722 1.9466 1.5560 H 1 UNL1111111111 0.1444 43 H 5.0299 1.6280 -1.6796 H 1 UNL1111111111 0.1445 44 H 6.5851 1.7854 -0.8451 H 1 UNL1111111111 0.1437 45 H 5.5037 3.2007 -0.9760 H 1 UNL1111111111 0.1165 @BOND 1 1 5 ar 2 1 10 ar 3 2 8 1 4 2 13 1 5 3 14 1 6 3 23 1 7 3 24 1 8 4 5 ar 9 4 7 ar 10 4 8 1 11 5 6 1 12 6 9 1 13 6 11 2 14 7 10 ar 15 7 15 ar 16 8 25 1 17 8 26 1 18 9 13 ar 19 9 16 ar 20 10 17 ar 21 11 12 1 22 11 27 1 23 12 14 1 24 12 28 1 25 12 29 1 26 13 18 ar 27 14 30 1 28 14 31 1 29 15 19 ar 30 15 32 1 31 16 21 ar 32 16 33 1 33 17 20 ar 34 17 34 1 35 18 22 ar 36 18 35 1 37 19 20 ar 38 19 36 1 39 20 37 1 40 21 22 ar 41 21 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 24 45 1