@MOLECULE (2s)-n-[(2r)-2-butanyl]-2-butanamine 28 27 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.5053 -0.9712 0.4960 C.3 1 UNL111111111 -0.8137 2 C -2.3145 -0.8021 -0.4420 C.3 1 UNL111111111 -0.2912 3 C -1.2503 0.1531 0.1562 C.3 1 UNL111111111 0.4393 4 N -0.0008 -0.0959 -0.5927 N.3 1 UNL111111111 -1.1436 5 C 1.2499 0.1521 0.1547 C.3 1 UNL111111111 0.4163 6 C 2.3130 -0.8070 -0.4387 C.3 1 UNL111111111 -0.2695 7 C 3.5073 -0.9669 0.4982 C.3 1 UNL111111111 -0.8230 8 C 1.7292 1.6124 0.0630 C.3 1 UNL111111111 -0.9907 9 C -1.7286 1.6145 0.0717 C.3 1 UNL111111111 -0.9597 10 H -3.1955 -1.3587 1.4732 H 1 UNL111111111 0.2444 11 H -4.0273 -0.0232 0.6646 H 1 UNL111111111 0.2320 12 H -4.2346 -1.6763 0.0809 H 1 UNL111111111 0.2415 13 H -2.6442 -0.4341 -1.4292 H 1 UNL111111111 0.1549 14 H -1.8394 -1.7868 -0.6344 H 1 UNL111111111 0.1992 15 H -1.0855 -0.1186 1.2299 H 1 UNL111111111 0.1368 16 H -0.0009 0.3658 -1.4956 H 1 UNL111111111 0.4562 17 H 1.0838 -0.1149 1.2291 H 1 UNL111111111 0.1431 18 H 2.6406 -0.4470 -1.4292 H 1 UNL111111111 0.1537 19 H 1.8391 -1.7937 -0.6211 H 1 UNL111111111 0.1959 20 H 3.2007 -1.3476 1.4790 H 1 UNL111111111 0.2460 21 H 4.0280 -0.0166 0.6583 H 1 UNL111111111 0.2345 22 H 4.2365 -1.6741 0.0863 H 1 UNL111111111 0.2416 23 H 1.9157 1.9092 -0.9752 H 1 UNL111111111 0.2686 24 H 2.6619 1.7530 0.6181 H 1 UNL111111111 0.2654 25 H 0.9908 2.3026 0.4824 H 1 UNL111111111 0.2591 26 H -1.9148 1.9188 -0.9631 H 1 UNL111111111 0.2617 27 H -0.9902 2.3021 0.4954 H 1 UNL111111111 0.2464 28 H -2.6623 1.7525 0.6257 H 1 UNL111111111 0.2551 @BOND 1 16 4 1 2 18 6 1 3 13 2 1 4 23 8 1 5 26 9 1 6 14 2 1 7 19 6 1 8 4 5 1 9 4 3 1 10 2 3 1 11 2 1 1 12 6 5 1 13 6 7 1 14 8 5 1 15 8 25 1 16 8 24 1 17 9 3 1 18 9 27 1 19 9 28 1 20 12 1 1 21 22 7 1 22 5 17 1 23 3 15 1 24 1 11 1 25 1 10 1 26 7 21 1 27 7 20 1