@MOLECULE DB04324 47 48 1 SMALL USER_CHARGES @ATOM 1 O1 2.2427 -3.8797 -0.5114 O.2 1 noname -0.2877 2 C1 2.0522 -2.7138 -0.1028 C.2 1 noname 0.1557 3 C2 1.9784 -1.4753 -1.0543 C.3 1 noname 0.1496 4 C3 1.8640 -2.3542 1.4179 C.3 1 noname 0.0117 5 O2 1.9965 -1.9141 -2.4047 O.3 1 noname -0.3703 6 C4 0.6856 -0.6599 -0.7931 C.3 1 noname 0.1571 7 C5 0.6647 -1.3662 1.6692 C.3 1 noname -0.0143 8 C6 3.1966 -2.6312 -2.6533 C.3 1 noname 0.0367 9 O3 -0.4483 -1.4704 -1.0645 O.3 1 noname -0.3804 10 C7 0.6252 -0.1612 0.6739 C.3 1 noname 0.0970 11 C8 0.6456 0.5285 -1.7559 C.3 1 noname 0.1268 12 O4 1.7267 0.6984 0.9273 O.3 1 noname -0.3868 13 C9 -0.6510 0.6460 0.9201 C.3 1 noname -0.0330 14 O5 1.7832 1.3507 -1.5405 O.3 1 noname -0.3625 15 C10 1.8751 0.4894 -2.6657 C.3 1 noname 0.0938 16 C11 -0.5101 1.5310 -1.7711 C.3 1 noname -0.0301 17 C12 1.5911 1.2848 -3.9414 C.3 1 noname -0.0053 18 C13 2.7402 1.2482 -4.7917 C.2 1 noname -0.0821 19 C14 2.7206 1.8768 -5.9637 C.2 1 noname -0.0813 20 C15 3.8697 1.8402 -6.8140 C.3 1 noname -0.0442 21 C16 1.5504 2.5892 -6.3734 C.3 1 noname -0.0442 22 H1 2.8601 -0.8425 -0.9533 H 1 noname 0.0719 23 H2 1.5966 -3.2857 1.9169 H 1 noname 0.0348 24 H3 2.7646 -1.8164 1.7141 H 1 noname 0.0348 25 H4 -0.2422 -1.9393 1.4761 H 1 noname 0.0301 26 H5 0.8351 -0.9311 2.6539 H 1 noname 0.0301 27 H6 3.6582 -2.9069 -1.7052 H 1 noname 0.0529 28 H7 2.9700 -3.5325 -3.2229 H 1 noname 0.0529 29 H8 3.8829 -2.0045 -3.2229 H 1 noname 0.0529 30 H9 -0.8446 -1.7537 -0.2373 H 1 noname 0.2112 31 H10 1.8475 0.7927 1.8750 H 1 noname 0.2109 32 H11 -0.8143 0.7493 1.9929 H 1 noname 0.0261 33 H12 -0.5483 1.6341 0.4715 H 1 noname 0.0261 34 H13 -1.4997 0.1297 0.4715 H 1 noname 0.0261 35 H14 2.5877 -0.2634 -3.0027 H 1 noname 0.0638 36 H15 -0.7923 1.7757 -0.7471 H 1 noname 0.0262 37 H16 -0.1976 2.4380 -2.2885 H 1 noname 0.0262 38 H17 -1.3639 1.0934 -2.2885 H 1 noname 0.0262 39 H18 0.8037 0.7685 -4.4905 H 1 noname 0.0337 40 H19 1.4655 2.3313 -3.6634 H 1 noname 0.0337 41 H20 3.6616 0.7239 -4.5382 H 1 noname 0.0576 42 H21 4.7725 1.8114 -6.2038 H 1 noname 0.0276 43 H22 3.8280 0.9511 -7.4432 H 1 noname 0.0276 44 H23 3.8847 2.7302 -7.4432 H 1 noname 0.0276 45 H24 1.0015 2.9234 -5.4929 H 1 noname 0.0276 46 H25 1.8416 3.4539 -6.9698 H 1 noname 0.0276 47 H26 0.9160 1.9335 -6.9698 H 1 noname 0.0276 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 10 1 12 10 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 11 16 1 17 14 15 1 18 15 17 1 19 17 18 1 20 18 19 2 21 19 20 1 22 19 21 1 23 3 22 1 24 4 23 1 25 4 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 8 29 1 31 9 30 1 32 12 31 1 33 13 32 1 34 13 33 1 35 13 34 1 36 15 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 17 40 1 42 18 41 1 43 20 42 1 44 20 43 1 45 20 44 1 46 21 45 1 47 21 46 1 48 21 47 1 @SUBSTRUCTURE 1 noname 1