@MOLECULE pentylone-d3 34 35 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.9045 1.6320 -0.7606 O.3 1 UNL1111111111 -0.3402 2 O 4.2817 -0.1798 -0.1447 O.3 1 UNL1111111111 -0.3410 3 O -1.6453 -1.0924 1.7945 O.2 1 UNL1111111111 -0.4324 4 N -2.6921 -1.7157 -0.8107 N.3 1 UNL1111111111 -0.5222 5 C -2.1376 -0.4005 -0.4362 C.3 1 UNL1111111111 -0.0511 6 C -3.1864 0.6325 0.0189 C.3 1 UNL1111111111 -0.3247 7 C -2.5649 2.0219 0.1940 C.3 1 UNL1111111111 -0.2451 8 C -1.1999 -0.7159 0.7406 C.2 1 UNL1111111111 0.4673 9 C 0.2605 -0.5855 0.5110 C.ar 1 UNL1111111111 -0.1431 10 C 0.7820 0.5908 -0.0642 C.ar 1 UNL1111111111 -0.1689 11 C -3.6221 3.0333 0.6361 C.3 1 UNL1111111111 -0.4369 12 C 2.1433 0.6174 -0.2337 C.ar 1 UNL1111111111 0.1211 13 C 1.0727 -1.6513 0.8857 C.ar 1 UNL1111111111 -0.0815 14 C 2.9722 -0.4702 0.1368 C.ar 1 UNL1111111111 0.1505 15 C -3.3697 -1.6978 -2.1197 C.3 1 UNL1111111111 -0.2680 16 C 2.4673 -1.6188 0.6961 C.ar 1 UNL1111111111 -0.2032 17 C 4.2665 1.1521 -0.7088 C.3 1 UNL1111111111 0.1572 18 H -1.5580 -0.0015 -1.3064 H 1 UNL1111111111 0.1584 19 H -3.6510 0.3031 0.9703 H 1 UNL1111111111 0.1606 20 H -4.0096 0.6786 -0.7177 H 1 UNL1111111111 0.1437 21 H -2.0987 2.3555 -0.7523 H 1 UNL1111111111 0.1331 22 H -1.7525 1.9823 0.9470 H 1 UNL1111111111 0.1416 23 H -3.3083 -2.0723 -0.0794 H 1 UNL1111111111 0.2668 24 H 0.1478 1.4251 -0.3470 H 1 UNL1111111111 0.1756 25 H -4.0699 2.7495 1.5958 H 1 UNL1111111111 0.1472 26 H -3.1879 4.0320 0.7609 H 1 UNL1111111111 0.1438 27 H -4.4334 3.1165 -0.0949 H 1 UNL1111111111 0.1402 28 H 0.6206 -2.5376 1.3400 H 1 UNL1111111111 0.1756 29 H -3.7064 -2.7235 -2.3504 H 1 UNL1111111111 0.1478 30 H -4.2378 -1.0246 -2.1788 H 1 UNL1111111111 0.1167 31 H -2.6494 -1.4076 -2.9037 H 1 UNL1111111111 0.1486 32 H 3.0991 -2.4531 0.9821 H 1 UNL1111111111 0.1769 33 H 4.8299 1.8090 -0.0316 H 1 UNL1111111111 0.1434 34 H 4.6384 1.0829 -1.7403 H 1 UNL1111111111 0.1423 @BOND 1 1 12 1 2 1 17 1 3 2 14 1 4 2 17 1 5 3 8 2 6 4 5 1 7 4 15 1 8 4 23 1 9 5 6 1 10 5 8 1 11 5 18 1 12 6 7 1 13 6 19 1 14 6 20 1 15 7 11 1 16 7 21 1 17 7 22 1 18 8 9 1 19 9 10 ar 20 9 13 ar 21 10 12 ar 22 10 24 1 23 11 25 1 24 11 26 1 25 11 27 1 26 12 14 ar 27 13 16 ar 28 13 28 1 29 14 16 ar 30 15 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 17 34 1