@MOLECULE DB01067 58 60 1 SMALL USER_CHARGES @ATOM 1 S1 -1.3721 -1.9721 0.5737 S 1 noname -0.0800 2 O1 -2.0030 -2.3725 -0.8433 O.2 1 noname -0.1921 3 O2 0.1665 -2.4548 0.6408 O.2 1 noname -0.1921 4 N1 -1.4014 -0.2469 0.8917 N.3 1 noname 0.1278 5 C1 -2.3337 -2.6548 1.8642 C.2 1 noname 0.0204 6 C2 -1.2845 0.3892 -0.4002 C.2 1 noname 0.0236 7 C3 -3.4357 -1.8802 2.3557 C.2 1 noname 0.0157 8 C4 -1.9777 -3.9432 2.3479 C.2 1 noname 0.0157 9 O3 -1.2556 -0.1887 -1.5082 O.2 1 noname -0.2802 10 N2 -1.2068 1.8207 -0.1777 N.3 1 noname -0.0599 11 C5 -4.2084 -2.4221 3.3989 C.2 1 noname -0.0306 12 C6 -2.7530 -4.4882 3.3892 C.2 1 noname -0.0306 13 C7 -0.8271 2.5164 -1.4096 C.3 1 noname 0.0153 14 C8 -3.8425 -3.7110 3.9072 C.2 1 noname -0.0214 15 C9 -1.1614 4.0509 -1.2549 C.3 1 noname -0.0373 16 C10 0.6398 2.1681 -1.8826 C.3 1 noname -0.0373 17 C11 -4.6261 -4.2723 5.0096 C.3 1 noname -0.0148 18 C12 -0.0880 5.0335 -1.8213 C.3 1 noname -0.0518 19 C13 1.6900 3.1066 -1.2609 C.3 1 noname -0.0518 20 C14 -4.0423 -3.8750 6.3809 C.3 1 noname 0.0071 21 C15 1.4058 4.6054 -1.5932 C.3 1 noname -0.0532 22 N3 -4.8519 -4.4591 7.4366 N.3 1 noname -0.0671 23 C16 -4.5325 -4.2476 8.7207 C.2 1 noname 0.0456 24 O4 -3.5380 -3.5479 9.0103 O.2 1 noname -0.2839 25 C17 -5.3070 -4.8064 9.7306 C.2 1 noname 0.0630 26 N4 -4.9876 -4.5950 11.0147 N.2 1 noname -0.2028 27 C18 -6.4128 -5.5846 9.4085 C.2 1 noname 0.0644 28 C19 -5.7343 -5.1337 11.9883 C.2 1 noname 0.0328 29 N5 -7.1595 -6.1233 10.3821 N.2 1 noname -0.2336 30 C20 -6.8401 -5.9118 11.6662 C.2 1 noname 0.0407 31 C21 -7.6537 -6.4988 12.7270 C.3 1 noname 0.0422 32 H1 -1.4772 0.3174 1.7260 H 1 noname 0.1550 33 H2 -3.6806 -0.9006 1.9451 H 1 noname 0.0639 34 H3 -1.1353 -4.4966 1.9329 H 1 noname 0.0639 35 H4 -1.3908 2.2689 0.7085 H 1 noname 0.1327 36 H5 -5.0567 -1.8656 3.7973 H 1 noname 0.0626 37 H6 -2.5178 -5.4778 3.7808 H 1 noname 0.0626 38 H7 -1.4676 2.0993 -2.1867 H 1 noname 0.0469 39 H8 -2.0528 4.2206 -1.8589 H 1 noname 0.0282 40 H9 -1.1860 4.2404 -0.1818 H 1 noname 0.0282 41 H10 0.8657 1.1746 -1.4952 H 1 noname 0.0282 42 H11 0.6751 2.3556 -2.9558 H 1 noname 0.0282 43 H12 -5.6095 -3.8090 4.9303 H 1 noname 0.0329 44 H13 -4.5237 -5.3535 4.9156 H 1 noname 0.0329 45 H14 -0.2327 5.0281 -2.9017 H 1 noname 0.0267 46 H15 -0.2171 5.9581 -1.2588 H 1 noname 0.0267 47 H16 1.5826 3.0034 -0.1811 H 1 noname 0.0267 48 H17 2.6364 2.8575 -1.7408 H 1 noname 0.0267 49 H18 -3.0593 -4.3371 6.4715 H 1 noname 0.0436 50 H19 -4.1490 -2.7956 6.4888 H 1 noname 0.0436 51 H20 1.9000 4.7782 -2.5492 H 1 noname 0.0266 52 H21 1.7262 5.1536 -0.7072 H 1 noname 0.0266 53 H22 -5.6664 -5.0330 7.2718 H 1 noname 0.1313 54 H23 -6.6995 -5.7757 8.3744 H 1 noname 0.0864 55 H24 -5.4476 -4.9426 13.0224 H 1 noname 0.0858 56 H25 -7.6047 -7.5858 12.6631 H 1 noname 0.0296 57 H26 -7.2756 -6.1743 13.6965 H 1 noname 0.0296 58 H27 -8.6880 -6.1743 12.6133 H 1 noname 0.0296 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 2 12 10 13 1 13 11 14 2 14 12 14 1 15 13 15 1 16 13 16 1 17 14 17 1 18 15 18 1 19 16 19 1 20 17 20 1 21 18 21 1 22 19 21 1 23 20 22 1 24 22 23 1 25 23 24 2 26 23 25 1 27 25 26 2 28 25 27 1 29 26 28 1 30 27 29 2 31 28 30 2 32 29 30 1 33 30 31 1 34 4 32 1 35 7 33 1 36 8 34 1 37 10 35 1 38 11 36 1 39 12 37 1 40 13 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 17 43 1 46 17 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 20 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 22 53 1 56 27 54 1 57 28 55 1 58 31 56 1 59 31 57 1 60 31 58 1 @SUBSTRUCTURE 1 noname 1