@MOLECULE DB03367 51 54 1 SMALL USER_CHARGES @ATOM 1 S1 1.8101 2.2821 0.2813 S.3 1 noname -0.1874 2 C1 0.1451 2.7234 -0.1066 C.2 1 noname 0.0588 3 C2 1.7396 0.5201 0.4350 C.2 1 noname 0.0369 4 C3 -0.4450 3.9587 -0.3471 C.2 1 noname 0.0364 5 C4 -0.3916 1.4257 -0.0941 C.2 1 noname 0.0239 6 C5 0.3703 0.2384 0.1775 C.2 1 noname 0.0070 7 O1 -1.4281 4.0429 -1.1146 O.2 1 noname -0.2891 8 N1 0.0400 5.0593 0.2436 N.3 1 noname -0.0667 9 C6 -0.2205 -1.1094 0.1836 C.2 1 noname -0.0374 10 C7 -0.5587 6.3124 -0.0004 C.3 1 noname 0.0489 11 C8 0.5925 -2.2718 0.4634 C.2 1 noname -0.0398 12 C9 -1.6263 -1.3089 -0.0893 C.2 1 noname -0.0398 13 C10 -0.4831 6.6313 -1.4949 C.2 1 noname -0.0470 14 C11 0.1474 7.3441 0.7537 C.3 1 noname 0.0534 15 C12 0.0209 -3.5725 0.4690 C.2 1 noname -0.0414 16 C13 -2.1945 -2.6109 -0.0829 C.2 1 noname -0.0414 17 C14 -1.6504 6.8312 -2.2227 C.2 1 noname -0.0520 18 C15 0.7527 6.7212 -2.1248 C.2 1 noname -0.0520 19 C16 0.0753 7.0398 2.1798 C.2 1 noname 0.1357 20 C17 -1.3874 -3.7811 0.1965 C.2 1 noname -0.0363 21 C18 -1.5818 7.1209 -3.5804 C.2 1 noname -0.0592 22 C19 0.8213 7.0109 -3.4825 C.2 1 noname -0.0592 23 O2 1.1250 6.8600 2.8343 O.2 1 noname -0.2553 24 O3 -1.1249 6.9525 2.7916 O.3 1 noname -0.2184 25 C20 -1.9790 -5.1354 0.2030 C.2 1 noname -0.0209 26 C21 -0.3459 7.2108 -4.2103 C.2 1 noname -0.0613 27 C22 -3.3911 -5.3334 -0.0714 C.2 1 noname -0.0138 28 C23 -1.1609 -6.3021 0.4843 C.2 1 noname -0.0138 29 C24 -3.9501 -6.6400 -0.0627 C.2 1 noname 0.0010 30 C25 -1.7375 -7.6010 0.4886 C.2 1 noname 0.0010 31 N2 -3.0878 -7.6807 0.2158 N.2 1 noname -0.2541 32 H1 2.4433 -0.2820 0.6577 H 1 noname 0.0746 33 H2 -1.4569 1.3351 -0.3067 H 1 noname 0.0646 34 H3 0.8351 4.9474 0.8562 H 1 noname 0.1320 35 H4 -1.5821 6.2400 0.3677 H 1 noname 0.0525 36 H5 1.6566 -2.1656 0.6743 H 1 noname 0.0629 37 H6 -2.2726 -0.4580 -0.3048 H 1 noname 0.0629 38 H7 1.1978 7.2776 0.4704 H 1 noname 0.0392 39 H8 -0.4000 8.2745 0.6025 H 1 noname 0.0392 40 H9 0.6707 -4.4205 0.6849 H 1 noname 0.0629 41 H10 -3.2590 -2.7130 -0.2942 H 1 noname 0.0629 42 H11 -2.6195 6.7607 -1.7287 H 1 noname 0.0626 43 H12 1.6680 6.5644 -1.5540 H 1 noname 0.0626 44 H13 -2.4971 7.2776 -4.1512 H 1 noname 0.0622 45 H14 1.7904 7.0814 -3.9764 H 1 noname 0.0622 46 H15 -1.0003 6.9616 3.7434 H 1 noname 0.2213 47 H16 -0.2922 7.4380 -5.2750 H 1 noname 0.0622 48 H17 -4.0427 -4.4867 -0.2876 H 1 noname 0.0645 49 H18 -0.0964 -6.2012 0.6957 H 1 noname 0.0645 50 H19 -5.0034 -6.8371 -0.2626 H 1 noname 0.0839 51 H20 -1.1638 -8.5048 0.6941 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 2 7 4 8 1 8 5 6 1 9 6 9 1 10 10 8 1 11 9 11 2 12 9 12 1 13 10 13 1 14 10 14 1 15 11 15 1 16 12 16 2 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 2 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 2 25 19 24 1 26 20 25 1 27 21 26 2 28 22 26 1 29 25 27 2 30 25 28 1 31 27 29 1 32 28 30 2 33 29 31 2 34 30 31 1 35 3 32 1 36 5 33 1 37 8 34 1 38 10 35 1 39 11 36 1 40 12 37 1 41 14 38 1 42 14 39 1 43 15 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 21 44 1 48 22 45 1 49 24 46 1 50 26 47 1 51 27 48 1 52 28 49 1 53 29 50 1 54 30 51 1 @SUBSTRUCTURE 1 noname 1