@MOLECULE 4-methyl-1-nitro-pentane 22 21 0 0 0 SMALL USER_CHARGES @ATOM 1 C -2.5180 0.1138 -0.3137 C.3 1 UNL11111111 -0.0557 2 C -3.7517 -0.7947 -0.2353 C.3 1 UNL11111111 -0.4606 3 C -2.7144 1.3321 0.5952 C.3 1 UNL11111111 -0.4551 4 C -1.2648 -0.6892 0.0897 C.3 1 UNL11111111 -0.2875 5 C 0.0185 0.0936 -0.2025 C.3 1 UNL11111111 -0.2751 6 C 1.2399 -0.7383 0.1922 C.3 1 UNL11111111 -0.2429 7 N 2.5080 0.0178 -0.0076 N.pl3 1 UNL11111111 0.6067 8 O 2.4573 1.1463 -0.4577 O.2 1 UNL11111111 -0.3931 9 O 3.5416 -0.5511 0.3000 O.2 1 UNL11111111 -0.4093 10 H -2.3983 0.4647 -1.3676 H 1 UNL11111111 0.1328 11 H -4.6586 -0.2571 -0.5343 H 1 UNL11111111 0.1470 12 H -3.6558 -1.6636 -0.8946 H 1 UNL11111111 0.1422 13 H -3.9136 -1.1659 0.7824 H 1 UNL11111111 0.1456 14 H -2.7571 1.0453 1.6514 H 1 UNL11111111 0.1451 15 H -1.9020 2.0585 0.4802 H 1 UNL11111111 0.1462 16 H -3.6496 1.8532 0.3604 H 1 UNL11111111 0.1450 17 H -1.3234 -0.9518 1.1626 H 1 UNL11111111 0.1415 18 H -1.2551 -1.6509 -0.4585 H 1 UNL11111111 0.1388 19 H 0.0684 0.3746 -1.2743 H 1 UNL11111111 0.1613 20 H 0.0165 1.0583 0.3468 H 1 UNL11111111 0.1652 21 H 1.1875 -1.0474 1.2625 H 1 UNL11111111 0.1811 22 H 1.2989 -1.6790 -0.4032 H 1 UNL11111111 0.1807 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 4 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 2 9 1 10 1 10 2 11 1 11 2 12 1 12 2 13 1 13 3 14 1 14 3 15 1 15 3 16 1 16 4 17 1 17 4 18 1 18 5 19 1 19 5 20 1 20 6 21 1 21 6 22 1