@MOLECULE 50390409 53 56 1 SMALL USER_CHARGES @ATOM 1 S1 1.7832 -0.0360 -0.1101 S.3 1 noname -0.1846 2 C1 2.0975 1.6827 0.0151 C.2 1 noname 0.0946 3 C2 0.0304 0.1010 0.0421 C.2 1 noname 0.0464 4 N1 0.8981 2.2898 0.1793 N.2 1 noname -0.1944 5 N2 3.2996 2.3014 -0.0350 N.3 1 noname -0.0918 6 C3 -0.9442 -0.9503 -0.0109 C.2 1 noname -0.0538 7 C4 -0.1873 1.4897 0.2012 C.2 1 noname 0.0428 8 C5 3.3788 3.7115 0.0863 C.2 1 noname 0.0478 9 C6 -2.3573 -0.6744 0.0869 C.2 1 noname -0.0304 10 C7 -0.4774 -2.2955 -0.1860 C.2 1 noname -0.0304 11 C8 -1.5301 2.0336 0.3815 C.3 1 noname 0.0421 12 O1 2.3832 4.4514 0.2408 O.2 1 noname -0.2727 13 N3 4.7342 4.1990 0.0117 N.3 1 noname -0.0566 14 C9 -3.2906 -1.7456 0.0823 C.2 1 noname -0.0385 15 C10 -1.4040 -3.3693 -0.1911 C.2 1 noname -0.0385 16 C11 4.7187 5.6410 0.1431 C.3 1 noname 0.0122 17 C12 -2.8095 -3.1053 0.0004 C.2 1 noname -0.0029 18 C13 6.1964 5.9831 0.0524 C.3 1 noname 0.0346 19 N4 -3.6277 -4.2114 0.2467 N.3 1 noname -0.0045 20 C14 6.1921 7.4766 0.2265 C.2 1 noname 0.1370 21 N5 -3.3370 -5.4466 -0.0602 N.2 1 noname -0.2885 22 C15 -4.7778 -4.2446 0.9691 C.2 1 noname -0.0637 23 O2 5.1301 8.1285 0.3245 O.2 1 noname -0.2742 24 N6 7.4591 8.0995 0.2729 N.3 1 noname -0.1018 25 C16 -4.2166 -6.3106 0.4636 C.2 1 noname 0.0176 26 C17 -5.1660 -5.5622 1.1419 C.2 1 noname -0.0043 27 C18 7.6021 9.4383 0.0324 C.2 1 noname 0.0969 28 N7 8.7862 10.0562 0.1577 N.2 1 noname -0.1469 29 C19 6.6345 10.3489 -0.4327 C.2 1 noname 0.0651 30 O3 8.6433 11.2224 -0.4062 O.3 1 noname -0.3290 31 C20 7.3745 11.4497 -0.8057 C.2 1 noname 0.0946 32 C21 6.8804 12.6352 -1.5001 C.3 1 noname 0.0591 33 H1 4.1188 1.7241 -0.1599 H 1 noname 0.1408 34 H2 -2.7222 0.3498 0.1647 H 1 noname 0.0630 35 H3 0.5849 -2.5025 -0.3156 H 1 noname 0.0630 36 H4 -1.7467 2.1213 1.4462 H 1 noname 0.0296 37 H5 -1.5890 3.0177 -0.0835 H 1 noname 0.0296 38 H6 -2.2572 1.3679 -0.0835 H 1 noname 0.0296 39 H7 5.5569 3.6262 -0.1120 H 1 noname 0.1323 40 H8 -4.3571 -1.5279 0.1406 H 1 noname 0.0643 41 H9 -1.0400 -4.3858 -0.3404 H 1 noname 0.0643 42 H10 4.2059 6.0465 -0.7290 H 1 noname 0.0438 43 H11 4.3601 5.8773 1.1450 H 1 noname 0.0438 44 H12 6.7051 5.5434 0.9103 H 1 noname 0.0374 45 H13 6.5401 5.7608 -0.9578 H 1 noname 0.0374 46 H14 -5.2997 -3.3648 1.3455 H 1 noname 0.0813 47 H15 8.2920 7.5692 0.4854 H 1 noname 0.1387 48 H16 -4.1697 -7.3946 0.3598 H 1 noname 0.0856 49 H17 -6.0316 -5.9306 1.6926 H 1 noname 0.0653 50 H18 5.5527 10.2284 -0.4911 H 1 noname 0.0682 51 H19 6.5695 13.3814 -0.7690 H 1 noname 0.0301 52 H20 7.6730 13.0470 -2.1249 H 1 noname 0.0301 53 H21 6.0300 12.3623 -2.1249 H 1 noname 0.0301 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 8 12 2 13 8 13 1 14 9 14 1 15 10 15 2 16 13 16 1 17 14 17 2 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 2 25 20 24 1 26 21 25 2 27 22 26 2 28 24 27 1 29 25 26 1 30 27 28 2 31 27 29 1 32 28 30 1 33 29 31 2 34 30 31 1 35 31 32 1 36 5 33 1 37 9 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 11 38 1 42 13 39 1 43 14 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 18 44 1 48 18 45 1 49 22 46 1 50 24 47 1 51 25 48 1 52 26 49 1 53 29 50 1 54 32 51 1 55 32 52 1 56 32 53 1 @SUBSTRUCTURE 1 noname 1