@MOLECULE 50362937 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.2834 2.3227 -1.3031 O.2 1 noname -0.2499 2 C1 0.6408 1.2654 -0.7401 C.2 1 noname 0.1387 3 N1 0.9492 0.1107 -1.3728 N.3 1 noname -0.0778 4 N2 0.7780 1.1012 0.5916 N.3 1 noname -0.0854 5 C2 1.3104 -0.7851 -0.4398 C.2 1 noname 0.0958 6 C3 0.7723 -0.1151 -2.7657 C.3 1 noname 0.0167 7 C4 1.2006 -0.1549 0.7952 C.2 1 noname 0.0875 8 N3 1.6530 -2.1140 -0.4376 N.2 1 noname -0.1972 9 C5 -0.6380 -0.7130 -3.0579 C.3 1 noname -0.0232 10 N4 1.4802 -0.8158 1.9532 N.2 1 noname -0.2034 11 C6 1.9299 -2.8318 0.7086 C.2 1 noname 0.0513 12 C7 -0.9497 -0.7379 -4.5898 C.3 1 noname -0.0254 13 C8 -0.9221 -2.0315 -2.2655 C.3 1 noname -0.0254 14 C9 1.8482 -2.1281 1.9540 C.2 1 noname 0.0406 15 C10 2.2985 -4.2203 0.6217 C.2 1 noname 0.0009 16 C11 -1.6823 -2.0276 -5.0835 C.3 1 noname 0.0470 17 C12 -0.6535 -3.2931 -3.1215 C.3 1 noname 0.0470 18 C13 1.6509 -5.0895 -0.3136 C.2 1 noname 0.0041 19 C14 3.3390 -4.7663 1.4401 C.2 1 noname -0.0003 20 O2 -1.3401 -3.2835 -4.4056 O.3 1 noname -0.3812 21 N5 2.0138 -6.4087 -0.4190 N.2 1 noname -0.2101 22 C15 3.6866 -6.1270 1.3142 C.2 1 noname 0.0641 23 C16 3.0089 -6.9076 0.3755 C.2 1 noname 0.0712 24 N6 4.5820 -6.8796 1.9520 N.3 1 noname -0.0323 25 N7 3.5259 -8.1391 0.4517 N.2 1 noname -0.2006 26 C17 4.4782 -8.1121 1.4111 C.2 1 noname -0.0479 27 H1 0.5973 1.7923 1.3056 H 1 noname 0.1401 28 H2 0.8196 0.8762 -3.2166 H 1 noname 0.0443 29 H3 1.5185 -0.8669 -3.0228 H 1 noname 0.0443 30 H4 -1.3832 -0.0310 -2.6486 H 1 noname 0.0318 31 H5 -1.6479 0.0813 -4.7617 H 1 noname 0.0293 32 H6 0.0199 -0.7411 -5.0877 H 1 noname 0.0293 33 H7 -0.2002 -2.0620 -1.4494 H 1 noname 0.0293 34 H8 -1.9903 -2.0365 -2.0486 H 1 noname 0.0293 35 H9 2.0685 -2.5966 2.9132 H 1 noname 0.0863 36 H10 -2.7394 -1.8881 -4.8575 H 1 noname 0.0566 37 H11 -1.3617 -2.1902 -6.1125 H 1 noname 0.0566 38 H12 0.4067 -3.2877 -3.3745 H 1 noname 0.0566 39 H13 -1.0815 -4.1401 -2.5852 H 1 noname 0.0566 40 H14 0.8544 -4.7348 -0.9677 H 1 noname 0.0847 41 H15 3.8685 -4.1439 2.1615 H 1 noname 0.0651 42 H16 5.2057 -6.5800 2.6878 H 1 noname 0.1538 43 H17 5.0817 -8.9695 1.7087 H 1 noname 0.1014 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 1 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 1 19 15 18 2 20 15 19 1 21 16 20 1 22 17 20 1 23 18 21 1 24 19 22 2 25 21 23 2 26 22 24 1 27 22 23 1 28 23 25 1 29 24 26 1 30 25 26 2 31 4 27 1 32 6 28 1 33 6 29 1 34 9 30 1 35 12 31 1 36 12 32 1 37 13 33 1 38 13 34 1 39 14 35 1 40 16 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 18 40 1 45 19 41 1 46 24 42 1 47 26 43 1 @SUBSTRUCTURE 1 noname 1