@MOLECULE l-beta-homolysine 27 26 0 0 0 SMALL GASTEIGER @ATOM 1 N -0.7095 -2.4970 0.0365 N.3 1 UNL1111 -0.6607 2 C -0.9970 -1.0724 0.2576 C.3 1 UNL1111 0.0945 3 C 0.1111 -0.2081 -0.3770 C.3 1 UNL1111 -0.2950 4 C 1.4680 -0.4891 0.2798 C.3 1 UNL1111 -0.2547 5 C 2.5453 0.4287 -0.3041 C.3 1 UNL1111 -0.3289 6 C 3.9269 0.0695 0.2774 C.3 1 UNL1111 -0.1024 7 N 5.0124 0.9539 -0.1853 N.3 1 UNL1111 -0.6412 8 C -2.3788 -0.6662 -0.3350 C.3 1 UNL1111 -0.4305 9 C -2.7688 0.6969 0.1248 C.2 1 UNL1111 0.6518 10 O -2.4549 1.2828 1.1263 O.2 1 UNL1111 -0.5020 11 O -3.6065 1.2708 -0.7805 O.3 1 UNL1111 -0.5671 12 H -0.5696 -2.7270 -0.9311 H 1 UNL1111 0.2542 13 H -1.4013 -3.1051 0.4374 H 1 UNL1111 0.2547 14 H -1.0137 -0.9000 1.3689 H 1 UNL1111 0.1628 15 H 0.1711 -0.3907 -1.4650 H 1 UNL1111 0.1385 16 H -0.1454 0.8630 -0.2548 H 1 UNL1111 0.1499 17 H 1.7402 -1.5545 0.1371 H 1 UNL1111 0.1566 18 H 1.3964 -0.3491 1.3755 H 1 UNL1111 0.1441 19 H 2.5656 0.3421 -1.4053 H 1 UNL1111 0.1366 20 H 2.3025 1.4845 -0.0836 H 1 UNL1111 0.1401 21 H 3.9016 0.1099 1.3887 H 1 UNL1111 0.1435 22 H 4.1974 -0.9758 0.0104 H 1 UNL1111 0.1420 23 H 4.8581 1.9113 0.0841 H 1 UNL1111 0.2454 24 H 5.1310 0.9159 -1.1836 H 1 UNL1111 0.2443 25 H -2.3598 -0.7187 -1.4437 H 1 UNL1111 0.1858 26 H -3.1614 -1.3889 -0.0212 H 1 UNL1111 0.1808 27 H -3.9112 2.1756 -0.5238 H 1 UNL1111 0.3570 @BOND 1 1 2 1 2 1 12 1 3 1 13 1 4 2 3 1 5 2 8 1 6 2 14 1 7 3 4 1 8 3 15 1 9 3 16 1 10 4 5 1 11 4 17 1 12 4 18 1 13 5 6 1 14 5 19 1 15 5 20 1 16 6 7 1 17 6 21 1 18 6 22 1 19 7 23 1 20 7 24 1 21 8 9 1 22 8 25 1 23 8 26 1 24 9 11 1 25 9 10 2 26 11 27 1