@MOLECULE Configuration number : 7 16 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3863 -0.2920 0.0135 N.ar 1 UNL1 -0.2603 2 N -1.3863 0.2923 0.0068 N.ar 1 UNL1 -0.2603 3 C 0.9188 0.9708 -0.0188 C.ar 1 UNL1 0.0456 4 C -0.4489 1.2590 -0.0221 C.ar 1 UNL1 0.0456 5 C -0.9188 -0.9709 0.0073 C.ar 1 UNL1 0.0456 6 C 0.4489 -1.2591 0.0106 C.ar 1 UNL1 0.0456 7 H 1.6611 1.7660 -0.0258 H 1 UNL1 0.0845 8 H -0.8071 2.2860 -0.0318 H 1 UNL1 0.0845 9 H 0.8071 -2.2861 0.0273 H 1 UNL1 0.0845 10 H -1.6611 -1.7660 0.0214 H 1 UNL1 0.0845 11 O 4.1745 -0.5794 -0.3789 O.3 2 HOH2 -0.4105 12 H 3.2019 -0.8118 -0.3826 H 0 HOH0 0.2052 13 H 4.5669 -0.8017 0.5137 H 0 HOH0 0.2052 14 O -3.7704 0.9637 -1.4942 O.3 3 HOH3 -0.4105 15 H -3.3519 1.7400 -1.9656 H 0 HOH0 0.2052 16 H -3.0872 0.5168 -0.9167 H 0 HOH0 0.2052 @BOND 1 15 14 1 2 14 16 1 3 12 11 1 4 11 13 1 5 8 4 1 6 7 3 1 7 4 3 ar 8 4 2 ar 9 3 1 ar 10 2 5 ar 11 5 6 ar 12 5 10 1 13 6 1 ar 14 6 9 1 @MOLECULE Configuration number : 14 10 10 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3863 -0.2920 0.0135 N.ar 1 UNL1 -0.2603 2 N -1.3863 0.2923 0.0068 N.ar 1 UNL1 -0.2603 3 C 0.9188 0.9708 -0.0188 C.ar 1 UNL1 0.0456 4 C -0.4489 1.2590 -0.0221 C.ar 1 UNL1 0.0456 5 C -0.9188 -0.9709 0.0073 C.ar 1 UNL1 0.0456 6 C 0.4489 -1.2591 0.0106 C.ar 1 UNL1 0.0456 7 H 1.6611 1.7660 -0.0258 H 1 UNL1 0.0845 8 H -0.8071 2.2860 -0.0318 H 1 UNL1 0.0845 9 H 0.8071 -2.2861 0.0273 H 1 UNL1 0.0845 10 H -1.6611 -1.7660 0.0214 H 1 UNL1 0.0845 @BOND 1 8 4 1 2 7 3 1 3 4 3 ar 4 4 2 ar 5 3 1 ar 6 2 5 ar 7 5 6 ar 8 5 10 1 9 6 1 ar 10 6 9 1 @MOLECULE Configuration number : 21 16 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3863 -0.2920 0.0135 N.ar 1 UNL1 -0.2603 2 N -1.3863 0.2923 0.0068 N.ar 1 UNL1 -0.2603 3 C 0.9188 0.9708 -0.0188 C.ar 1 UNL1 0.0456 4 C -0.4489 1.2590 -0.0221 C.ar 1 UNL1 0.0456 5 C -0.9188 -0.9709 0.0073 C.ar 1 UNL1 0.0456 6 C 0.4489 -1.2591 0.0106 C.ar 1 UNL1 0.0456 7 H 1.6611 1.7660 -0.0258 H 1 UNL1 0.0845 8 H -0.8071 2.2860 -0.0318 H 1 UNL1 0.0845 9 H 0.8071 -2.2861 0.0273 H 1 UNL1 0.0845 10 H -1.6611 -1.7660 0.0214 H 1 UNL1 0.0845 11 O 4.1601 0.6986 -0.6968 O.3 2 HOH2 -0.4105 12 H 3.2524 0.2952 -0.8127 H 0 HOH0 0.2052 13 H 4.5899 0.3222 0.1239 H 0 HOH0 0.2052 14 O -3.6584 -0.2133 1.5253 O.3 3 HOH3 -0.4105 15 H -2.7663 -0.2150 1.0735 H 0 HOH0 0.2052 16 H -4.1320 0.6444 1.3246 H 0 HOH0 0.2052 @BOND 1 12 11 1 2 11 13 1 3 8 4 1 4 7 3 1 5 4 3 ar 6 4 2 ar 7 3 1 ar 8 2 5 ar 9 5 6 ar 10 5 10 1 11 6 1 ar 12 6 9 1 13 15 14 1 14 16 14 1 @MOLECULE Configuration number : 28 16 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3863 -0.2920 0.0135 N.ar 1 UNL1 -0.2603 2 N -1.3863 0.2923 0.0068 N.ar 1 UNL1 -0.2603 3 C 0.9188 0.9708 -0.0188 C.ar 1 UNL1 0.0456 4 C -0.4489 1.2590 -0.0221 C.ar 1 UNL1 0.0456 5 C -0.9188 -0.9709 0.0073 C.ar 1 UNL1 0.0456 6 C 0.4489 -1.2591 0.0106 C.ar 1 UNL1 0.0456 7 H 1.6611 1.7660 -0.0258 H 1 UNL1 0.0845 8 H -0.8071 2.2860 -0.0318 H 1 UNL1 0.0845 9 H 0.8071 -2.2861 0.0273 H 1 UNL1 0.0845 10 H -1.6611 -1.7660 0.0214 H 1 UNL1 0.0845 11 O 4.0471 1.1819 -0.1504 O.3 2 HOH2 -0.4105 12 H 3.4169 0.5171 -0.5517 H 0 HOH0 0.2052 13 H 4.1636 0.9851 0.8231 H 0 HOH0 0.2052 14 O -3.9714 0.1307 1.1118 O.3 3 HOH3 -0.4105 15 H -2.9724 0.1622 1.1433 H 0 HOH0 0.2052 16 H -4.2890 0.4980 0.2376 H 0 HOH0 0.2052 @BOND 1 12 11 1 2 11 13 1 3 8 4 1 4 7 3 1 5 4 3 ar 6 4 2 ar 7 3 1 ar 8 2 5 ar 9 5 6 ar 10 5 10 1 11 6 1 ar 12 6 9 1 13 16 14 1 14 14 15 1 @MOLECULE Configuration number : 35 16 14 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3863 -0.2920 0.0135 N.ar 1 UNL1 -0.2603 2 N -1.3863 0.2923 0.0068 N.ar 1 UNL1 -0.2603 3 C 0.9188 0.9708 -0.0188 C.ar 1 UNL1 0.0456 4 C -0.4489 1.2590 -0.0221 C.ar 1 UNL1 0.0456 5 C -0.9188 -0.9709 0.0073 C.ar 1 UNL1 0.0456 6 C 0.4489 -1.2591 0.0106 C.ar 1 UNL1 0.0456 7 H 1.6611 1.7660 -0.0258 H 1 UNL1 0.0845 8 H -0.8071 2.2860 -0.0318 H 1 UNL1 0.0845 9 H 0.8071 -2.2861 0.0273 H 1 UNL1 0.0845 10 H -1.6611 -1.7660 0.0214 H 1 UNL1 0.0845 11 O 4.3781 0.7130 -0.7403 O.3 2 HOH2 -0.4105 12 H 3.4628 0.4678 -1.0600 H 0 HOH0 0.2052 13 H 4.4502 0.5262 0.2394 H 0 HOH0 0.2052 14 O -4.0762 0.0223 -0.4946 O.3 3 HOH3 -0.4105 15 H -3.1363 0.2663 -0.2557 H 0 HOH0 0.2052 16 H -4.3128 0.4311 -1.3761 H 0 HOH0 0.2052 @BOND 1 16 14 1 2 12 11 1 3 11 13 1 4 14 15 1 5 8 4 1 6 7 3 1 7 4 3 ar 8 4 2 ar 9 3 1 ar 10 2 5 ar 11 5 6 ar 12 5 10 1 13 6 1 ar 14 6 9 1 @MOLECULE Configuration number : 42 13 12 0 0 0 SMALL GASTEIGER @ATOM 1 N 1.3863 -0.2920 0.0135 N.ar 1 UNL1 -0.2603 2 N -1.3863 0.2923 0.0068 N.ar 1 UNL1 -0.2603 3 C 0.9188 0.9708 -0.0188 C.ar 1 UNL1 0.0456 4 C -0.4489 1.2590 -0.0221 C.ar 1 UNL1 0.0456 5 C -0.9188 -0.9709 0.0073 C.ar 1 UNL1 0.0456 6 C 0.4489 -1.2591 0.0106 C.ar 1 UNL1 0.0456 7 H 1.6611 1.7660 -0.0258 H 1 UNL1 0.0845 8 H -0.8071 2.2860 -0.0318 H 1 UNL1 0.0845 9 H 0.8071 -2.2861 0.0273 H 1 UNL1 0.0845 10 H -1.6611 -1.7660 0.0214 H 1 UNL1 0.0845 11 O -4.2366 0.6967 -0.6691 O.3 2 HOH2 -0.4105 12 H -3.2570 0.8053 -0.4998 H 0 HOH0 0.2052 13 H -4.4458 0.9764 -1.6062 H 0 HOH0 0.2052 @BOND 1 13 11 1 2 11 12 1 3 8 4 1 4 7 3 1 5 4 3 ar 6 4 2 ar 7 3 1 ar 8 2 5 ar 9 5 6 ar 10 5 10 1 11 6 1 ar 12 6 9 1