@MOLECULE DB02549 46 47 1 SMALL USER_CHARGES @ATOM 1 P1 -4.5976 -3.1606 -1.8231 P 1 noname 0.0669 2 O1 -5.9119 -2.7023 -2.1923 O.2 1 noname -0.1856 3 O2 -4.7064 -4.5383 -1.1437 O.3 1 noname -0.0280 4 O3 -3.7219 -3.2780 -3.0845 O.3 1 noname -0.1456 5 O4 -3.9590 -2.1556 -0.8466 O.3 1 noname -0.1575 6 P2 -5.5822 -4.4209 0.1176 P 1 noname 0.0623 7 C1 -2.4259 -3.7299 -2.7205 C.3 1 noname 0.0914 8 O5 -5.6839 -5.7091 0.7530 O.2 1 noname -0.1871 9 O6 -4.9436 -3.4159 1.0942 O.3 1 noname -0.1585 10 O7 -6.9877 -3.9308 -0.2771 O.3 1 noname -0.1585 11 C2 -1.5558 -3.8466 -3.9736 C.3 1 noname 0.1109 12 O8 -1.4549 -2.5679 -4.6042 O.3 1 noname -0.3537 13 C3 -0.1521 -4.3211 -3.5789 C.3 1 noname 0.0996 14 C4 -0.2848 -2.7506 -5.4067 C.3 1 noname 0.1256 15 O9 -0.0061 -5.6942 -3.9101 O.3 1 noname -0.2035 16 C5 0.7276 -3.4816 -4.4953 C.3 1 noname 0.0176 17 N1 0.0765 -1.5045 -6.0340 N.3 1 noname 0.0573 18 C6 0.2648 -6.5967 -2.9434 C.2 1 noname 0.1400 19 C7 -0.4800 -1.2671 -7.2721 C.2 1 noname 0.1090 20 C8 0.9034 -0.5612 -5.4328 C.2 1 noname -0.0393 21 O10 0.3933 -7.8054 -3.2350 O.2 1 noname -0.2549 22 C9 0.4077 -6.1610 -1.5573 C.3 1 noname 0.0220 23 O11 -1.2367 -2.1038 -7.8104 O.2 1 noname -0.2475 24 N2 -0.1772 -0.0840 -7.8942 N.2 1 noname -0.1274 25 C10 1.2495 0.6678 -6.0529 C.2 1 noname 0.0283 26 C11 0.6543 0.8568 -7.3289 C.2 1 noname 0.0445 27 C12 2.1369 1.6490 -5.4352 C.3 1 noname -0.0346 28 O12 0.9120 1.9944 -8.0085 O.3 1 noname -0.2561 29 H1 -4.1342 -2.4312 0.0562 H 1 noname 0.2283 30 H2 -2.0092 -2.9427 -2.0922 H 1 noname 0.0605 31 H3 -2.5703 -4.7314 -2.3153 H 1 noname 0.0605 32 H4 -5.1187 -3.6915 1.9970 H 1 noname 0.2283 33 H5 -7.4988 -3.7525 0.5157 H 1 noname 0.2283 34 H6 -2.0134 -4.5105 -4.7070 H 1 noname 0.0656 35 H7 0.0922 -4.2830 -2.5173 H 1 noname 0.0639 36 H8 -0.4547 -3.3324 -6.3127 H 1 noname 0.0788 37 H9 1.2324 -2.7364 -3.8804 H 1 noname 0.0335 38 H10 1.3111 -4.1643 -5.1130 H 1 noname 0.0335 39 H11 1.2936 -0.7931 -4.4418 H 1 noname 0.0762 40 H12 0.4747 -7.0333 -0.9072 H 1 noname 0.0336 41 H13 1.3128 -5.5621 -1.4561 H 1 noname 0.0336 42 H14 -0.4578 -5.5621 -1.2736 H 1 noname 0.0336 43 H15 2.0661 1.5707 -4.3503 H 1 noname 0.0281 44 H16 3.1636 1.4574 -5.7471 H 1 noname 0.0281 45 H17 1.8435 2.6513 -5.7471 H 1 noname 0.0281 46 H18 1.0737 2.7084 -7.3876 H 1 noname 0.2199 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 4 7 1 7 6 8 2 8 6 9 1 9 6 10 1 10 11 7 1 11 11 12 1 12 11 13 1 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 1 17 14 16 1 18 15 18 1 19 17 19 1 20 17 20 1 21 18 21 2 22 18 22 1 23 19 23 2 24 19 24 1 25 20 25 2 26 24 26 2 27 25 27 1 28 25 26 1 29 26 28 1 30 5 29 1 31 7 30 1 32 7 31 1 33 9 32 1 34 10 33 1 35 11 34 1 36 13 35 1 37 14 36 1 38 16 37 1 39 16 38 1 40 20 39 1 41 22 40 1 42 22 41 1 43 22 42 1 44 27 43 1 45 27 44 1 46 27 45 1 47 28 46 1 @SUBSTRUCTURE 1 noname 1