@MOLECULE 72710693 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 3.2479 -2.1665 0.7379 O.3 1 noname -0.3866 2 O2 4.4664 -4.3949 -3.6202 O.3 1 noname -0.2772 3 N1 0.1275 -0.0435 0.1880 N.3 1 noname -0.2968 4 N2 -0.4289 -5.0149 -1.0657 N.2 1 noname -0.2489 5 C1 1.7097 1.9157 0.7814 C.3 1 noname -0.0311 6 C2 1.3734 -0.5657 0.9197 C.3 1 noname 0.0402 7 C3 1.4963 1.7932 -0.7968 C.3 1 noname -0.0078 8 C4 2.3429 0.5979 1.3515 C.3 1 noname -0.0312 9 C5 0.3147 2.1013 1.4988 C.3 1 noname -0.0369 10 C6 0.4866 0.6353 -1.1141 C.3 1 noname 0.0052 11 C7 -0.6416 0.9363 1.0440 C.3 1 noname -0.0011 12 C8 2.0787 -1.6785 0.0894 C.3 1 noname 0.0953 13 C9 2.7796 1.6105 -1.6447 C.2 1 noname -0.0924 14 C10 1.2107 -2.8643 -0.2906 C.2 1 noname -0.0198 15 C11 3.7323 2.5381 -1.6175 C.2 1 noname -0.0973 16 C12 1.6907 -3.8128 -1.2546 C.2 1 noname 0.0116 17 C13 -0.1257 -3.0151 0.2100 C.2 1 noname -0.0214 18 C14 0.8033 -4.8966 -1.6454 C.2 1 noname 0.0247 19 C15 2.9745 -3.6923 -1.8828 C.2 1 noname -0.0009 20 C16 -0.9449 -4.1096 -0.1681 C.2 1 noname -0.0104 21 C17 1.1815 -5.8271 -2.6608 C.2 1 noname -0.0024 22 C18 3.3046 -4.5588 -2.9525 C.2 1 noname 0.0058 23 C19 2.4157 -5.5976 -3.3218 C.2 1 noname -0.0128 24 C20 4.2638 -3.5105 -4.7125 C.3 1 noname 0.0423 25 H1 2.3499 2.7624 1.0355 H 1 noname 0.0310 26 H2 1.0846 -1.0626 1.8477 H 1 noname 0.0497 27 H3 1.0469 2.7112 -1.1700 H 1 noname 0.0361 28 H4 2.3810 0.6542 2.4393 H 1 noname 0.0286 29 H5 3.3487 0.3636 1.0030 H 1 noname 0.0286 30 H6 -0.1175 3.0595 1.2105 H 1 noname 0.0282 31 H7 0.4852 2.0819 2.5752 H 1 noname 0.0282 32 H8 -0.4132 1.0519 -1.5669 H 1 noname 0.0436 33 H9 0.9770 -0.0038 -1.8484 H 1 noname 0.0436 34 H10 -1.4697 1.3498 0.4683 H 1 noname 0.0430 35 H11 -0.9946 0.4666 1.9621 H 1 noname 0.0430 36 H12 2.4323 -1.2336 -0.8455 H 1 noname 0.0668 37 H13 2.8906 0.8032 -2.2068 H 1 noname 0.0573 38 H14 3.0050 -2.5424 1.6098 H 1 noname 0.2109 39 H15 3.6212 3.3454 -1.0553 H 1 noname 0.0534 40 H16 4.5525 2.4213 -2.1594 H 1 noname 0.0534 41 H17 -0.4963 -2.3168 0.8545 H 1 noname 0.0642 42 H18 3.6417 -2.9904 -1.5626 H 1 noname 0.0657 43 H19 -1.8845 -4.2215 0.2127 H 1 noname 0.0839 44 H20 0.5896 -6.6226 -2.9004 H 1 noname 0.0646 45 H21 2.6742 -6.2077 -4.0973 H 1 noname 0.0650 46 H22 5.2019 -3.3782 -5.2517 H 1 noname 0.0535 47 H23 3.5144 -3.9287 -5.3845 H 1 noname 0.0535 48 H24 3.9198 -2.5457 -4.3399 H 1 noname 0.0535 @BOND 1 12 1 1 2 1 38 1 3 2 22 1 4 2 24 1 5 3 6 1 6 3 10 1 7 3 11 1 8 4 18 2 9 4 20 1 10 5 7 1 11 5 8 1 12 5 9 1 13 5 25 1 14 6 8 1 15 6 12 1 16 6 26 1 17 7 10 1 18 7 13 1 19 7 27 1 20 8 28 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 36 1 31 13 15 2 32 13 37 1 33 14 16 2 34 14 17 1 35 15 39 1 36 15 40 1 37 16 18 1 38 16 19 1 39 17 20 2 40 17 41 1 41 18 21 1 42 19 22 2 43 19 42 1 44 20 43 1 45 21 23 2 46 21 44 1 47 22 23 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1