@MOLECULE N-isohexyl-4-methyl-pentanamide 39 38 0 0 0 SMALL USER_CHARGES @ATOM 1 C -4.7391 0.0087 -0.3827 C.3 1 UNL11111111 -0.0547 2 C -5.8751 -0.4450 0.5430 C.3 1 UNL11111111 -0.4566 3 C -4.8989 1.4981 -0.7108 C.3 1 UNL11111111 -0.4543 4 C -3.3826 -0.2633 0.2940 C.3 1 UNL11111111 -0.2716 5 C -2.2322 -0.2260 -0.7185 C.3 1 UNL11111111 -0.3648 6 C -0.9373 -0.5203 0.0079 C.2 1 UNL11111111 0.5886 7 O -0.5981 -1.6424 0.3235 O.2 1 UNL11111111 -0.5367 8 N -0.1587 0.5750 0.3320 N.am 1 UNL11111111 -0.6148 9 C 1.1427 0.3901 0.9816 C.3 1 UNL11111111 -0.0627 10 C 2.2863 0.5111 -0.0435 C.3 1 UNL11111111 -0.3048 11 C 3.6312 0.2433 0.6374 C.3 1 UNL11111111 -0.2860 12 C 4.8051 0.3538 -0.3550 C.3 1 UNL11111111 -0.0566 13 C 6.1302 0.3626 0.4200 C.3 1 UNL11111111 -0.4572 14 C 4.7975 -0.8096 -1.3532 C.3 1 UNL11111111 -0.4527 15 H -4.7963 -0.5793 -1.3305 H 1 UNL11111111 0.1318 16 H -6.8546 -0.2590 0.0900 H 1 UNL11111111 0.1421 17 H -5.8122 -1.5176 0.7578 H 1 UNL11111111 0.1461 18 H -5.8503 0.0872 1.4998 H 1 UNL11111111 0.1454 19 H -4.1208 1.8468 -1.3967 H 1 UNL11111111 0.1386 20 H -5.8661 1.6963 -1.1855 H 1 UNL11111111 0.1419 21 H -4.8467 2.1157 0.1923 H 1 UNL11111111 0.1446 22 H -3.2092 0.4680 1.1052 H 1 UNL11111111 0.1429 23 H -3.3999 -1.2572 0.7886 H 1 UNL11111111 0.1580 24 H -2.3830 -1.0048 -1.4970 H 1 UNL11111111 0.1759 25 H -2.2087 0.7381 -1.2555 H 1 UNL11111111 0.1521 26 H -0.3941 1.5027 0.0342 H 1 UNL11111111 0.3046 27 H 1.2545 1.1469 1.7882 H 1 UNL11111111 0.1309 28 H 1.1733 -0.6149 1.4703 H 1 UNL11111111 0.1710 29 H 2.1216 -0.2143 -0.8647 H 1 UNL11111111 0.1553 30 H 2.2819 1.5098 -0.5136 H 1 UNL11111111 0.1356 31 H 3.7803 0.9598 1.4672 H 1 UNL11111111 0.1352 32 H 3.6291 -0.7618 1.1010 H 1 UNL11111111 0.1459 33 H 4.7127 1.3130 -0.9182 H 1 UNL11111111 0.1264 34 H 6.2589 -0.5569 1.0015 H 1 UNL11111111 0.1463 35 H 6.9856 0.4438 -0.2590 H 1 UNL11111111 0.1421 36 H 6.1826 1.2057 1.1163 H 1 UNL11111111 0.1398 37 H 5.6385 -0.7391 -2.0508 H 1 UNL11111111 0.1408 38 H 4.8711 -1.7763 -0.8427 H 1 UNL11111111 0.1481 39 H 3.8777 -0.8233 -1.9477 H 1 UNL11111111 0.1436 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 2 7 6 8 am 8 8 9 1 9 9 10 1 10 10 11 1 11 11 12 1 12 12 13 1 13 12 14 1 14 1 15 1 15 2 16 1 16 2 17 1 17 2 18 1 18 3 19 1 19 3 20 1 20 3 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 5 25 1 25 8 26 1 26 9 27 1 27 9 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 13 36 1 36 14 37 1 37 14 38 1 38 14 39 1