@MOLECULE puupehenone 52 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.8953 -1.5068 0.2905 O.2 1 UNL1111111111 -0.3464 2 O 5.3681 1.6426 -0.0718 O.2 1 UNL1111111111 -0.4059 3 O 5.2612 -0.4445 1.5341 O.2 1 UNL1111111111 -0.3985 4 C -1.4986 0.5839 -0.1940 C.3 1 UNL1111111111 0.0994 5 C -2.6844 -0.4137 -0.1306 C.3 1 UNL1111111111 -0.1498 6 C -0.4516 -0.0486 -1.1787 C.3 1 UNL1111111111 -0.2251 7 C -3.9993 0.1284 0.4956 C.3 1 UNL1111111111 0.1081 8 C -0.0261 -1.4858 -0.8224 C.3 1 UNL1111111111 0.2912 9 C -2.1983 -1.7129 0.5312 C.3 1 UNL1111111111 -0.2758 10 C -1.9711 1.9144 -0.8244 C.3 1 UNL1111111111 -0.3006 11 C -1.1668 -2.4006 -0.3646 C.3 1 UNL1111111111 -0.3123 12 C -4.3503 1.5010 -0.1264 C.3 1 UNL1111111111 -0.2976 13 C -3.1830 2.4880 -0.0875 C.3 1 UNL1111111111 -0.2574 14 C -0.8497 0.8649 1.1617 C.3 1 UNL1111111111 -0.4682 15 C 0.7550 0.8236 -1.2726 C.2 1 UNL1111111111 -0.0944 16 C -3.9525 0.2384 2.0236 C.3 1 UNL1111111111 -0.4621 17 C -5.1468 -0.8419 0.1234 C.3 1 UNL1111111111 -0.4736 18 C 0.7166 -2.1351 -2.0030 C.3 1 UNL1111111111 -0.5112 19 C 1.9017 0.5042 -0.6483 C.2 1 UNL1111111111 -0.0823 20 C 1.9769 -0.7012 0.1884 C.2 1 UNL1111111111 0.3302 21 C 3.1017 1.3095 -0.7392 C.2 1 UNL1111111111 -0.3390 22 C 3.0693 -1.0407 0.9106 C.2 1 UNL1111111111 -0.4533 23 C 4.2014 0.9718 -0.0375 C.2 1 UNL1111111111 0.1742 24 C 4.2695 -0.2163 0.8878 C.2 1 UNL1111111111 0.4679 25 H -2.9467 -0.6542 -1.1960 H 1 UNL1111111111 0.1348 26 H -0.9406 -0.1018 -2.1880 H 1 UNL1111111111 0.1587 27 H -3.0446 -2.4026 0.7134 H 1 UNL1111111111 0.1407 28 H -1.7638 -1.5097 1.5281 H 1 UNL1111111111 0.1549 29 H -2.2282 1.7574 -1.8875 H 1 UNL1111111111 0.1342 30 H -1.1471 2.6526 -0.8121 H 1 UNL1111111111 0.1391 31 H -0.7370 -3.2759 0.1667 H 1 UNL1111111111 0.1639 32 H -1.6795 -2.8075 -1.2589 H 1 UNL1111111111 0.1501 33 H -5.2209 1.9327 0.4017 H 1 UNL1111111111 0.1365 34 H -4.6743 1.3592 -1.1747 H 1 UNL1111111111 0.1359 35 H -2.9191 2.7321 0.9586 H 1 UNL1111111111 0.1413 36 H -3.4848 3.4464 -0.5518 H 1 UNL1111111111 0.1303 37 H -0.4093 -0.0405 1.6033 H 1 UNL1111111111 0.1663 38 H -0.0424 1.6004 1.0767 H 1 UNL1111111111 0.1514 39 H -1.5731 1.2634 1.8804 H 1 UNL1111111111 0.1506 40 H 0.6514 1.7272 -1.8699 H 1 UNL1111111111 0.1546 41 H -4.9474 0.4356 2.4376 H 1 UNL1111111111 0.1430 42 H -3.5869 -0.6821 2.4871 H 1 UNL1111111111 0.1473 43 H -3.2947 1.0522 2.3499 H 1 UNL1111111111 0.1494 44 H -5.1828 -1.0302 -0.9536 H 1 UNL1111111111 0.1411 45 H -5.0329 -1.8074 0.6255 H 1 UNL1111111111 0.1464 46 H -6.1206 -0.4367 0.4169 H 1 UNL1111111111 0.1445 47 H 1.5808 -1.5351 -2.3152 H 1 UNL1111111111 0.1661 48 H 1.1010 -3.1234 -1.7191 H 1 UNL1111111111 0.1673 49 H 0.0701 -2.2614 -2.8755 H 1 UNL1111111111 0.1537 50 H 3.0756 2.1749 -1.3966 H 1 UNL1111111111 0.1659 51 H 3.1045 -1.9361 1.5253 H 1 UNL1111111111 0.2005 52 H 5.3341 2.4214 -0.6842 H 1 UNL1111111111 0.3138 @BOND 1 1 8 1 2 1 20 1 3 2 23 1 4 2 52 1 5 3 24 2 6 4 5 1 7 4 6 1 8 4 10 1 9 4 14 1 10 5 7 1 11 5 9 1 12 5 25 1 13 6 8 1 14 6 15 1 15 6 26 1 16 7 12 1 17 7 16 1 18 7 17 1 19 8 11 1 20 8 18 1 21 9 11 1 22 9 27 1 23 9 28 1 24 10 13 1 25 10 29 1 26 10 30 1 27 11 31 1 28 11 32 1 29 12 13 1 30 12 33 1 31 12 34 1 32 13 35 1 33 13 36 1 34 14 37 1 35 14 38 1 36 14 39 1 37 15 19 2 38 15 40 1 39 16 41 1 40 16 42 1 41 16 43 1 42 17 44 1 43 17 45 1 44 17 46 1 45 18 47 1 46 18 48 1 47 18 49 1 48 19 20 1 49 19 21 1 50 20 22 2 51 21 23 2 52 21 50 1 53 22 24 1 54 22 51 1 55 23 24 1