@MOLECULE 91800278 28 30 1 SMALL USER_CHARGES @ATOM 1 N1 0.9454 1.9256 -0.0283 N.3 1 noname -0.0693 2 N2 5.4178 0.4034 -0.9712 N.2 1 noname -0.2494 3 C1 1.2155 -0.3447 -0.0751 C.2 1 noname -0.0195 4 C2 -0.1126 -0.0471 0.0376 C.2 1 noname -0.0294 5 C3 1.8470 0.9115 -0.1157 C.2 1 noname -0.1097 6 C4 -0.2542 1.3550 0.0800 C.2 1 noname -0.0822 7 C5 3.2519 1.1127 -0.2187 C.2 1 noname 0.0000 8 C6 -1.2105 -0.9437 0.1336 C.2 1 noname -0.0396 9 C7 1.8373 -1.6641 -0.1389 C.3 1 noname 0.0118 10 C8 -1.5249 1.9703 0.2437 C.2 1 noname -0.0437 11 C9 -2.4856 -0.3357 0.3036 C.2 1 noname -0.0540 12 C10 -2.6432 1.0895 0.3618 C.2 1 noname -0.0512 13 C11 3.8668 2.2714 0.3672 C.2 1 noname -0.0283 14 C12 4.0773 0.1612 -0.9117 C.2 1 noname 0.0095 15 C13 5.2599 2.5034 0.2898 C.2 1 noname -0.0217 16 C14 6.0151 1.5152 -0.4070 C.2 1 noname -0.0072 17 H1 1.1374 2.8763 -0.0421 H 1 noname 0.1528 18 H2 -1.0925 -1.9556 0.0839 H 1 noname 0.0629 19 H3 1.4557 -2.2041 -1.0054 H 1 noname 0.0280 20 H4 1.6025 -2.2206 0.7684 H 1 noname 0.0280 21 H5 2.9180 -1.5526 -0.2273 H 1 noname 0.0280 22 H6 -1.6323 2.9841 0.2751 H 1 noname 0.0642 23 H7 -3.3108 -0.9295 0.3864 H 1 noname 0.0622 24 H8 -3.5755 1.4827 0.4906 H 1 noname 0.0623 25 H9 3.2800 2.9486 0.8545 H 1 noname 0.0630 26 H10 3.6729 -0.6688 -1.3451 H 1 noname 0.0846 27 H11 5.6966 3.3257 0.7063 H 1 noname 0.0638 28 H12 7.0249 1.6317 -0.4916 H 1 noname 0.0839 @BOND 1 1 5 1 2 1 6 1 3 1 17 1 4 2 14 1 5 2 16 2 6 3 4 1 7 3 5 2 8 3 9 1 9 4 6 1 10 4 8 2 11 5 7 1 12 6 10 2 13 7 13 1 14 7 14 2 15 8 11 1 16 8 18 1 17 9 19 1 18 9 20 1 19 9 21 1 20 10 12 1 21 10 22 1 22 11 12 2 23 11 23 1 24 12 24 1 25 13 15 2 26 13 25 1 27 14 26 1 28 15 16 1 29 15 27 1 30 16 28 1 @SUBSTRUCTURE 1 noname 1