@MOLECULE DB01452 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 -2.7743 -1.4206 7.1127 O.2 1 noname -0.2507 2 C1 -1.8281 -1.6677 6.3342 C.2 1 noname 0.1579 3 O2 -0.5766 -1.2675 6.6444 O.3 1 noname -0.1425 4 C2 -2.0763 -2.3892 5.0894 C.3 1 noname 0.0224 5 C3 0.4453 -1.5344 5.8036 C.2 1 noname 0.0270 6 C4 0.2302 -1.6312 4.4072 C.2 1 noname 0.0443 7 C5 1.7759 -1.7270 6.3017 C.2 1 noname -0.0106 8 O3 -0.9269 -1.4100 3.7239 O.3 1 noname -0.2566 9 C6 1.2902 -1.9708 3.5628 C.2 1 noname -0.0101 10 C7 2.8797 -1.9335 5.4204 C.2 1 noname -0.0595 11 C8 -0.6416 -1.7240 2.3198 C.3 1 noname 0.1052 12 C9 2.6455 -1.9901 4.0183 C.2 1 noname -0.0421 13 C10 0.8712 -2.0897 2.1736 C.3 1 noname 0.0369 14 C11 -1.1164 -0.6428 1.2918 C.3 1 noname 0.1129 15 C12 3.7327 -1.8457 3.0032 C.3 1 noname 0.0179 16 C13 1.7768 -1.0100 1.4629 C.3 1 noname 0.0052 17 C14 0.9727 -3.5429 1.5641 C.3 1 noname -0.0273 18 O4 -1.1606 0.6258 1.9323 O.3 1 noname -0.2006 19 C15 -0.1995 -0.5117 0.1428 C.2 1 noname -0.0646 20 C16 3.2545 -1.5615 1.5055 C.3 1 noname 0.0206 21 C17 1.1409 -0.6700 0.1927 C.2 1 noname -0.0718 22 C18 2.4212 -3.9633 1.1683 C.3 1 noname -0.0008 23 C19 -2.3250 1.3051 2.0050 C.2 1 noname 0.1411 24 N1 3.2814 -2.8211 0.7074 N.3 1 noname -0.3023 25 O5 -2.3639 2.4204 2.5680 O.2 1 noname -0.2546 26 C20 -3.5389 0.7370 1.4259 C.3 1 noname 0.0221 27 C21 4.6628 -3.2781 0.5645 C.3 1 noname -0.0130 28 H1 -2.0388 -3.4622 5.2777 H 1 noname 0.0336 29 H2 -3.0605 -2.1221 4.7047 H 1 noname 0.0336 30 H3 -1.3150 -2.1221 4.3566 H 1 noname 0.0336 31 H4 1.9527 -1.7162 7.3772 H 1 noname 0.0651 32 H5 3.8900 -2.0467 5.8136 H 1 noname 0.0626 33 H6 -1.2748 -2.5899 2.1264 H 1 noname 0.0649 34 H7 -2.1096 -0.8776 0.9091 H 1 noname 0.0683 35 H8 4.2834 -0.9633 3.3293 H 1 noname 0.0332 36 H9 4.2199 -2.8207 2.9971 H 1 noname 0.0332 37 H10 1.8267 0.0008 1.8677 H 1 noname 0.0372 38 H11 0.6773 -4.2254 2.3610 H 1 noname 0.0290 39 H12 0.4098 -3.5185 0.6310 H 1 noname 0.0290 40 H13 -0.5535 -0.2698 -0.8594 H 1 noname 0.0601 41 H14 3.9443 -0.8577 1.0397 H 1 noname 0.0476 42 H15 1.6814 -0.5305 -0.7435 H 1 noname 0.0577 43 H16 2.8976 -4.3288 2.0780 H 1 noname 0.0430 44 H17 2.3285 -4.6172 0.3012 H 1 noname 0.0430 45 H18 -4.2102 0.4228 2.2252 H 1 noname 0.0336 46 H19 -4.0337 1.4880 0.8101 H 1 noname 0.0336 47 H20 -3.2792 -0.1241 0.8101 H 1 noname 0.0336 48 H21 5.1014 -3.4232 1.5517 H 1 noname 0.0394 49 H22 4.6789 -4.2208 0.0176 H 1 noname 0.0394 50 H23 5.2379 -2.5309 0.0176 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 11 8 1 11 9 12 2 12 9 13 1 13 10 12 1 14 11 14 1 15 11 13 1 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 1 20 14 19 1 21 15 20 1 22 16 21 1 23 16 20 1 24 17 22 1 25 18 23 1 26 19 21 2 27 20 24 1 28 22 24 1 29 23 25 2 30 23 26 1 31 24 27 1 32 4 28 1 33 4 29 1 34 4 30 1 35 7 31 1 36 10 32 1 37 11 33 1 38 14 34 1 39 15 35 1 40 15 36 1 41 16 37 1 42 17 38 1 43 17 39 1 44 19 40 1 45 20 41 1 46 21 42 1 47 22 43 1 48 22 44 1 49 26 45 1 50 26 46 1 51 26 47 1 52 27 48 1 53 27 49 1 54 27 50 1 @SUBSTRUCTURE 1 noname 1