@MOLECULE 56842255 30 31 1 SMALL USER_CHARGES @ATOM 1 O1 4.7796 -2.5709 -0.1753 O.3 1 noname -0.3869 2 N1 2.6180 -1.2494 1.0405 N.3 1 noname -0.1075 3 N2 1.1761 0.6143 1.2742 N.2 1 noname -0.2686 4 C1 3.8505 -1.8177 -0.9407 C.3 1 noname 0.0920 5 C2 3.2717 -0.6941 -0.0786 C.3 1 noname 0.0317 6 C3 4.5274 -1.2427 -2.0994 C.2 1 noname -0.0419 7 C4 5.1353 -2.0743 -3.0327 C.2 1 noname -0.0487 8 C5 4.5640 0.1364 -2.2694 C.2 1 noname -0.0487 9 C6 2.1111 -0.2652 1.7955 C.2 1 noname 0.0225 10 C7 5.7798 -1.5269 -4.1359 C.2 1 noname -0.0583 11 C8 5.2085 0.6838 -3.3726 C.2 1 noname -0.0583 12 C9 5.8164 -0.1478 -4.3058 C.2 1 noname -0.0610 13 C10 2.5264 -0.1022 3.1600 C.2 1 noname -0.0369 14 C11 1.9465 0.9686 3.9111 C.2 1 noname -0.0465 15 C12 0.5994 1.6585 1.9787 C.2 1 noname -0.0088 16 C13 0.9824 1.8626 3.3471 C.2 1 noname -0.0613 17 H1 3.0442 -2.4695 -1.2773 H 1 noname 0.0665 18 H2 2.5585 -0.1159 -0.6661 H 1 noname 0.0463 19 H3 4.0780 -0.0423 0.2581 H 1 noname 0.0463 20 H4 3.2526 -1.7639 1.5634 H 1 noname 0.1297 21 H5 5.1085 -3.0863 -2.9080 H 1 noname 0.0626 22 H6 4.1179 0.7466 -1.5845 H 1 noname 0.0626 23 H7 6.2259 -2.1371 -4.8207 H 1 noname 0.0622 24 H8 5.2353 1.6958 -3.4973 H 1 noname 0.0622 25 H9 5.5045 -1.9850 0.1274 H 1 noname 0.2109 26 H10 6.2893 0.2539 -5.1154 H 1 noname 0.0622 27 H11 3.2125 -0.7292 3.5802 H 1 noname 0.0656 28 H12 2.2302 1.0990 4.8821 H 1 noname 0.0624 29 H13 -0.0844 2.2706 1.5336 H 1 noname 0.0839 30 H14 0.5804 2.6203 3.8992 H 1 noname 0.0638 @BOND 1 1 4 1 2 1 25 1 3 2 5 1 4 2 9 1 5 2 20 1 6 3 9 1 7 3 15 2 8 4 5 1 9 4 6 1 10 4 17 1 11 5 18 1 12 5 19 1 13 6 7 2 14 6 8 1 15 7 10 1 16 7 21 1 17 8 11 2 18 8 22 1 19 9 13 2 20 10 12 2 21 10 23 1 22 11 12 1 23 11 24 1 24 12 26 1 25 13 14 1 26 13 27 1 27 14 16 2 28 14 28 1 29 15 16 1 30 15 29 1 31 16 30 1 @SUBSTRUCTURE 1 noname 1