@MOLECULE monodansylethylenediamine 39 40 0 0 0 SMALL GASTEIGER @ATOM 1 S 2.0554 -1.3190 -0.0465 S.O2 1 UNL11111111 2.3531 2 O 2.9319 -1.6013 1.0701 O.2 1 UNL11111111 -0.9271 3 O 1.8526 -2.2794 -1.1068 O.2 1 UNL11111111 -0.9071 4 N 2.6884 0.0921 -0.8509 N.3 1 UNL11111111 -0.8614 5 N -4.0848 0.8094 0.3162 N.pl3 1 UNL11111111 -0.4096 6 N 4.5177 3.2520 0.0987 N.3 1 UNL11111111 -0.6459 7 C -0.6094 -0.4872 -0.2076 C.ar 1 UNL11111111 0.0879 8 C 0.5262 -0.7544 0.6096 C.ar 1 UNL11111111 -0.3995 9 C -1.7781 0.0212 0.4139 C.ar 1 UNL11111111 -0.0793 10 C -2.9386 0.3003 -0.3854 C.ar 1 UNL11111111 0.1687 11 C 0.4802 -0.5403 1.9684 C.ar 1 UNL11111111 -0.0337 12 C -0.6281 -0.6980 -1.6155 C.ar 1 UNL11111111 -0.2013 13 C -1.7823 0.2683 1.8119 C.ar 1 UNL11111111 -0.0627 14 C -2.9063 0.1107 -1.7490 C.ar 1 UNL11111111 -0.2644 15 C -0.6816 -0.0180 2.5779 C.ar 1 UNL11111111 -0.2162 16 C 3.7585 0.8596 -0.2007 C.3 1 UNL11111111 -0.1120 17 C -1.7369 -0.3926 -2.3595 C.ar 1 UNL11111111 -0.0927 18 C 3.5027 2.3665 -0.4907 C.3 1 UNL11111111 -0.1130 19 C -4.9241 -0.2956 0.8340 C.3 1 UNL11111111 -0.2652 20 C -4.8853 1.7725 -0.4659 C.3 1 UNL11111111 -0.2667 21 H 1.3398 -0.7618 2.6174 H 1 UNL11111111 0.1783 22 H 0.2407 -1.1299 -2.1211 H 1 UNL11111111 0.1916 23 H -2.6781 0.7047 2.2644 H 1 UNL11111111 0.1712 24 H 2.8280 -0.0026 -1.8533 H 1 UNL11111111 0.3012 25 H -3.7720 0.3236 -2.3699 H 1 UNL11111111 0.1600 26 H -0.6846 0.1610 3.6506 H 1 UNL11111111 0.1570 27 H 4.7654 0.5630 -0.5652 H 1 UNL11111111 0.1204 28 H 3.7667 0.6871 0.8997 H 1 UNL11111111 0.1556 29 H -1.7381 -0.5497 -3.4390 H 1 UNL11111111 0.1540 30 H 2.5023 2.6601 -0.1015 H 1 UNL11111111 0.1562 31 H 3.4688 2.5484 -1.5863 H 1 UNL11111111 0.1441 32 H -4.3002 -0.9922 1.4204 H 1 UNL11111111 0.1496 33 H -5.4330 -0.8736 0.0470 H 1 UNL11111111 0.1306 34 H -5.6839 0.1273 1.5129 H 1 UNL11111111 0.1533 35 H -5.4700 1.3280 -1.2849 H 1 UNL11111111 0.1249 36 H -4.2211 2.5474 -0.8853 H 1 UNL11111111 0.1523 37 H -5.5826 2.2776 0.2260 H 1 UNL11111111 0.1525 38 H 5.4418 3.0668 -0.2522 H 1 UNL11111111 0.2466 39 H 4.5315 3.2055 1.1030 H 1 UNL11111111 0.2485 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 8 1 5 4 16 1 6 4 24 1 7 5 10 1 8 5 19 1 9 5 20 1 10 6 18 1 11 6 38 1 12 6 39 1 13 7 8 ar 14 7 9 ar 15 7 12 ar 16 8 11 ar 17 9 10 ar 18 9 13 ar 19 10 14 ar 20 11 15 ar 21 11 21 1 22 12 17 ar 23 12 22 1 24 13 15 ar 25 13 23 1 26 14 17 ar 27 14 25 1 28 15 26 1 29 16 18 1 30 16 27 1 31 16 28 1 32 17 29 1 33 18 30 1 34 18 31 1 35 19 32 1 36 19 33 1 37 19 34 1 38 20 35 1 39 20 36 1 40 20 37 1