@MOLECULE aminocaproic acid 22 21 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -3.8446 0.7027 0.0084 O.3 1 UNL1 -0.5747 2 O -2.9130 -1.3200 0.0110 O.2 1 UNL1 -0.5036 3 N 4.7525 -0.3377 0.0221 N.3 1 UNL1 -0.6380 4 C 1.0073 0.5838 -0.0018 C.3 1 UNL1 -0.2658 5 C -0.2850 -0.2394 -0.0282 C.3 1 UNL1 -0.2560 6 C 2.2287 -0.3402 -0.0262 C.3 1 UNL1 -0.3251 7 C -1.5081 0.6800 -0.0032 C.3 1 UNL1 -0.3463 8 C 3.5301 0.4858 0.0077 C.3 1 UNL1 -0.1053 9 C -2.7648 -0.1276 0.0057 C.2 1 UNL1 0.6460 10 H 1.0381 1.2759 -0.8650 H 1 UNL1 0.1395 11 H 1.0341 1.2232 0.9017 H 1 UNL1 0.1395 12 H -0.3129 -0.8877 -0.9271 H 1 UNL1 0.1539 13 H -0.3152 -0.9380 0.8325 H 1 UNL1 0.1551 14 H 2.2073 -0.9768 -0.9297 H 1 UNL1 0.1421 15 H 2.1985 -1.0334 0.8346 H 1 UNL1 0.1423 16 H -1.4852 1.3488 0.8854 H 1 UNL1 0.1818 17 H -1.5074 1.3666 -0.8784 H 1 UNL1 0.1817 18 H 3.5489 1.1413 0.9062 H 1 UNL1 0.1419 19 H 3.5823 1.1633 -0.8729 H 1 UNL1 0.1418 20 H 4.8327 -0.9083 -0.8032 H 1 UNL1 0.2464 21 H 4.7968 -0.9332 0.8323 H 1 UNL1 0.2465 22 H -4.7110 0.2292 0.0146 H 1 UNL1 0.3564 @BOND 1 14 6 1 2 12 5 1 3 17 7 1 4 19 8 1 5 10 4 1 6 20 3 1 7 5 7 1 8 5 4 1 9 5 13 1 10 6 4 1 11 6 8 1 12 6 15 1 13 7 9 1 14 7 16 1 15 4 11 1 16 9 1 1 17 9 2 2 18 8 3 1 19 8 18 1 20 1 22 1 21 3 21 1