@MOLECULE (2e)-2-(5-phenylpentyl)-2-butenedioic acid 37 37 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.6982 -2.7108 0.2563 O.3 1 UNL1111111111 -0.5348 2 O 4.8449 -2.2276 0.6101 O.2 1 UNL1111111111 -0.4766 3 O 4.6861 2.7305 0.7953 O.3 1 UNL1111111111 -0.5482 4 O 2.8933 2.4530 -0.4950 O.2 1 UNL1111111111 -0.4955 5 C -0.3376 -0.2388 -1.1383 C.3 1 UNL1111111111 -0.2679 6 C -1.6363 -0.1231 -0.3330 C.3 1 UNL1111111111 -0.2596 7 C 0.8722 -0.2442 -0.1970 C.3 1 UNL1111111111 -0.2488 8 C -2.8563 -0.1087 -1.2682 C.3 1 UNL1111111111 -0.2934 9 C 2.1773 -0.3467 -1.0078 C.3 1 UNL1111111111 -0.2918 10 C -4.1098 0.0034 -0.4558 C.ar 1 UNL1111111111 0.0213 11 C 3.3356 -0.4704 -0.0826 C.2 1 UNL1111111111 0.0294 12 C -4.7766 -1.1480 -0.0311 C.ar 1 UNL1111111111 -0.1832 13 C -4.6069 1.2604 -0.1042 C.ar 1 UNL1111111111 -0.1813 14 C 4.0440 0.5372 0.4458 C.2 1 UNL1111111111 -0.2526 15 C -5.9319 -1.0422 0.7381 C.ar 1 UNL1111111111 -0.1344 16 C -5.7627 1.3628 0.6660 C.ar 1 UNL1111111111 -0.1341 17 C 3.7460 -1.8520 0.2951 C.2 1 UNL1111111111 0.6031 18 C -6.4274 0.2126 1.0886 C.ar 1 UNL1111111111 -0.1673 19 C 3.7658 1.9505 0.1665 C.2 1 UNL1111111111 0.6436 20 H -0.2581 0.6021 -1.8533 H 1 UNL1111111111 0.1417 21 H -0.3501 -1.1617 -1.7485 H 1 UNL1111111111 0.1373 22 H -1.7210 -0.9631 0.3823 H 1 UNL1111111111 0.1419 23 H -1.6248 0.7966 0.2827 H 1 UNL1111111111 0.1441 24 H 0.8828 0.6802 0.4134 H 1 UNL1111111111 0.1476 25 H 0.7984 -1.0917 0.5121 H 1 UNL1111111111 0.1495 26 H -2.7745 0.7320 -1.9865 H 1 UNL1111111111 0.1508 27 H -2.8683 -1.0246 -1.8915 H 1 UNL1111111111 0.1480 28 H 2.2766 0.5506 -1.6616 H 1 UNL1111111111 0.1801 29 H 2.1214 -1.2142 -1.6992 H 1 UNL1111111111 0.1630 30 H -4.3920 -2.1284 -0.3001 H 1 UNL1111111111 0.1509 31 H -4.0895 2.1600 -0.4304 H 1 UNL1111111111 0.1529 32 H 4.8933 0.3594 1.1229 H 1 UNL1111111111 0.2086 33 H -6.4494 -1.9419 1.0667 H 1 UNL1111111111 0.1472 34 H -6.1477 2.3436 0.9385 H 1 UNL1111111111 0.1476 35 H -7.3299 0.2948 1.6891 H 1 UNL1111111111 0.1488 36 H 2.9438 -3.6369 0.5138 H 1 UNL1111111111 0.3560 37 H 4.5514 3.6988 0.6425 H 1 UNL1111111111 0.3560 @BOND 1 1 17 1 2 1 36 1 3 2 17 2 4 3 19 1 5 3 37 1 6 4 19 2 7 5 6 1 8 5 7 1 9 5 20 1 10 5 21 1 11 6 8 1 12 6 22 1 13 6 23 1 14 7 9 1 15 7 24 1 16 7 25 1 17 8 10 1 18 8 26 1 19 8 27 1 20 9 11 1 21 9 28 1 22 9 29 1 23 10 12 ar 24 10 13 ar 25 11 14 2 26 11 17 1 27 12 15 ar 28 12 30 1 29 13 16 ar 30 13 31 1 31 14 19 1 32 14 32 1 33 15 18 ar 34 15 33 1 35 16 18 ar 36 16 34 1 37 18 35 1