@MOLECULE 121231129 39 42 1 SMALL USER_CHARGES @ATOM 1 N1 -0.0315 0.1447 -0.1005 N.3 1 noname -0.0922 2 N2 0.3890 -2.0712 -1.9539 N.3 1 noname -0.3031 3 N3 1.4289 1.0160 1.5956 N.2 1 noname -0.2668 4 C1 -1.2444 -0.5770 -0.5739 C.3 1 noname 0.0538 5 C2 -0.7315 -2.0231 -0.9700 C.3 1 noname 0.0182 6 C3 1.1201 0.2291 -1.0251 C.3 1 noname 0.0180 7 C4 1.2178 -0.8534 -2.1410 C.3 1 noname 0.0113 8 C5 -2.5966 -0.5439 0.1357 C.2 1 noname -0.0449 9 C6 0.1448 0.8844 1.0779 C.2 1 noname 0.0232 10 C7 -3.0284 0.5711 0.9578 C.2 1 noname -0.0446 11 C8 -2.2477 1.8116 1.1609 C.3 1 noname 0.0483 12 C9 -0.8695 1.7095 1.6634 C.2 1 noname -0.0289 13 C10 -0.1191 -2.5186 -3.2497 C.3 1 noname -0.0132 14 C11 -3.5527 -1.6019 -0.1084 C.2 1 noname -0.0518 15 C12 -4.3115 0.5901 1.5842 C.2 1 noname -0.0571 16 C13 -0.4986 2.6784 2.6408 C.2 1 noname -0.0456 17 C14 -4.8258 -1.5872 0.5171 C.2 1 noname -0.0627 18 C15 -5.1853 -0.5071 1.3641 C.2 1 noname -0.0612 19 C16 0.8589 2.8582 3.0235 C.2 1 noname -0.0603 20 C17 1.8271 1.9742 2.4908 C.2 1 noname -0.0139 21 H1 -1.5455 -0.0426 -1.4895 H 1 noname 0.0535 22 H2 -1.5673 -2.6158 -1.3418 H 1 noname 0.0450 23 H3 -0.3852 -2.4450 -0.0265 H 1 noname 0.0450 24 H4 1.1514 1.2206 -1.4769 H 1 noname 0.0448 25 H5 2.0033 0.1798 -0.3882 H 1 noname 0.0448 26 H6 0.9877 -0.4020 -3.1061 H 1 noname 0.0443 27 H7 2.2557 -1.1526 -2.2866 H 1 noname 0.0443 28 H8 -2.8140 2.4983 1.7900 H 1 noname 0.0367 29 H9 -2.1049 2.1737 0.1427 H 1 noname 0.0367 30 H10 0.6995 -2.5538 -3.9685 H 1 noname 0.0394 31 H11 -0.8814 -1.8231 -3.6009 H 1 noname 0.0394 32 H12 -0.5543 -3.5125 -3.1458 H 1 noname 0.0394 33 H13 -3.3086 -2.3669 -0.7373 H 1 noname 0.0626 34 H14 -4.5932 1.3724 2.1749 H 1 noname 0.0625 35 H15 -1.2208 3.2538 3.0740 H 1 noname 0.0627 36 H16 -5.4817 -2.3520 0.3583 H 1 noname 0.0622 37 H17 -6.0944 -0.5191 1.8265 H 1 noname 0.0622 38 H18 1.1277 3.6043 3.6650 H 1 noname 0.0638 39 H19 2.8057 2.0491 2.7687 H 1 noname 0.0839 @BOND 1 1 4 1 2 1 6 1 3 1 9 1 4 2 5 1 5 2 7 1 6 2 13 1 7 3 9 1 8 3 20 2 9 4 5 1 10 4 8 1 11 4 21 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 26 1 18 7 27 1 19 8 10 1 20 8 14 2 21 9 12 2 22 10 11 1 23 10 15 2 24 11 12 1 25 11 28 1 26 11 29 1 27 12 16 1 28 13 30 1 29 13 31 1 30 13 32 1 31 14 17 1 32 14 33 1 33 15 18 1 34 15 34 1 35 16 19 2 36 16 35 1 37 17 18 2 38 17 36 1 39 18 37 1 40 19 20 1 41 19 38 1 42 20 39 1 @SUBSTRUCTURE 1 noname 1