@MOLECULE 57106001 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 -4.8344 3.3358 -0.2896 O.2 1 noname -0.2941 2 O2 -0.8813 0.2354 2.6372 O.3 1 noname -0.2147 3 O3 -5.5262 0.3028 -1.6490 O.3 1 noname -0.2147 4 O4 -5.8105 -1.3708 -0.1689 O.2 1 noname -0.2505 5 O5 -1.0428 1.4460 0.7449 O.2 1 noname -0.2505 6 N1 -4.0515 1.4355 0.7951 N.3 1 noname -0.0562 7 C1 2.9350 0.8631 -1.4581 C.3 1 noname -0.0533 8 C2 4.2595 1.3101 -2.0929 C.3 1 noname -0.0533 9 C3 1.9406 2.0281 -1.5668 C.3 1 noname -0.0533 10 C4 5.3796 0.2676 -1.9629 C.3 1 noname -0.0533 11 C5 0.4886 1.6235 -1.2763 C.3 1 noname -0.0533 12 C6 6.6576 0.7512 -2.6673 C.3 1 noname -0.0533 13 C7 -0.4090 2.8627 -1.2203 C.3 1 noname -0.0528 14 C8 7.7472 -0.3112 -2.4946 C.3 1 noname -0.0533 15 C9 -1.8777 2.4550 -1.3300 C.3 1 noname -0.0450 16 C10 9.0259 0.1514 -3.1943 C.3 1 noname -0.0535 17 C11 -2.5962 3.2754 -0.2448 C.3 1 noname 0.0214 18 C12 10.1142 -0.9100 -3.0218 C.3 1 noname -0.0561 19 C13 -3.8734 2.6257 0.1016 C.2 1 noname 0.0475 20 C14 11.3936 -0.4471 -3.7218 C.3 1 noname -0.0654 21 C15 -5.3348 0.7991 0.8024 C.3 1 noname 0.0924 22 C16 -3.1544 0.8166 1.7534 C.3 1 noname 0.0924 23 C17 -5.5735 -0.1622 -0.3825 C.2 1 noname 0.1425 24 C18 -1.6134 0.8500 1.6839 C.2 1 noname 0.1425 25 H1 2.5453 0.0010 -1.9994 H 1 noname 0.0266 26 H2 3.0699 0.5417 -0.4253 H 1 noname 0.0266 27 H3 4.0981 1.5406 -3.1460 H 1 noname 0.0266 28 H4 4.6183 2.2125 -1.5980 H 1 noname 0.0266 29 H5 2.0032 2.4675 -2.5624 H 1 noname 0.0266 30 H6 2.2407 2.8336 -0.8965 H 1 noname 0.0266 31 H7 5.0539 -0.6731 -2.4069 H 1 noname 0.0266 32 H8 5.5842 0.0480 -0.9151 H 1 noname 0.0266 33 H9 0.1344 0.9535 -2.0597 H 1 noname 0.0266 34 H10 0.4110 1.1206 -0.3124 H 1 noname 0.0266 35 H11 6.4553 0.8950 -3.7287 H 1 noname 0.0266 36 H12 7.0068 1.6975 -2.2541 H 1 noname 0.0266 37 H13 -0.2468 3.3866 -0.2783 H 1 noname 0.0267 38 H14 -0.1938 3.5375 -2.0488 H 1 noname 0.0267 39 H15 7.4118 -1.2504 -2.9345 H 1 noname 0.0266 40 H16 7.9626 -0.4871 -1.4407 H 1 noname 0.0266 41 H17 -2.2605 2.7361 -2.3111 H 1 noname 0.0271 42 H18 -2.0379 1.3944 -1.1363 H 1 noname 0.0271 43 H19 8.8265 0.2982 -4.2558 H 1 noname 0.0266 44 H20 9.3613 1.0906 -2.7544 H 1 noname 0.0266 45 H21 -2.7895 4.2811 -0.6180 H 1 noname 0.0361 46 H22 -1.9527 3.2365 0.6341 H 1 noname 0.0361 47 H23 9.7788 -1.8492 -3.4617 H 1 noname 0.0264 48 H24 10.3136 -1.0567 -1.9603 H 1 noname 0.0264 49 H25 12.1689 -1.2033 -3.5989 H 1 noname 0.0230 50 H26 11.1942 -0.3004 -4.7833 H 1 noname 0.0230 51 H27 11.7290 0.4921 -3.2819 H 1 noname 0.0230 52 H28 -6.1168 1.5583 0.8176 H 1 noname 0.0544 53 H29 -3.4869 -0.2011 1.9576 H 1 noname 0.0544 54 H30 -3.3738 1.2855 2.7126 H 1 noname 0.0544 55 H31 -5.4104 0.1647 1.6855 H 1 noname 0.0544 56 H32 -0.0006 -0.1337 2.4168 H 1 noname 0.2213 57 H33 -5.2395 -0.2871 -2.3772 H 1 noname 0.2213 @BOND 1 1 19 2 2 2 24 1 3 2 56 1 4 3 23 1 5 3 57 1 6 4 23 2 7 5 24 2 8 6 19 1 9 6 21 1 10 6 22 1 11 7 8 1 12 7 9 1 13 7 25 1 14 7 26 1 15 8 10 1 16 8 27 1 17 8 28 1 18 9 11 1 19 9 29 1 20 9 30 1 21 10 12 1 22 10 31 1 23 10 32 1 24 11 13 1 25 11 33 1 26 11 34 1 27 12 14 1 28 12 35 1 29 12 36 1 30 13 15 1 31 13 37 1 32 13 38 1 33 14 16 1 34 14 39 1 35 14 40 1 36 15 17 1 37 15 41 1 38 15 42 1 39 16 18 1 40 16 43 1 41 16 44 1 42 17 19 1 43 17 45 1 44 17 46 1 45 18 20 1 46 18 47 1 47 18 48 1 48 20 49 1 49 20 50 1 50 20 51 1 51 21 23 1 52 21 52 1 53 21 55 1 54 22 24 1 55 22 53 1 56 22 54 1 @SUBSTRUCTURE 1 noname 1