@MOLECULE DB04768 48 49 1 SMALL USER_CHARGES @ATOM 1 P1 -0.7586 -3.4194 -3.4424 P 1 noname 0.0663 2 O1 -1.4749 -3.5637 -4.6832 O.2 1 noname -0.1858 3 O2 0.6981 -3.0141 -3.7348 O.3 1 noname -0.0281 4 O3 -0.7761 -4.7579 -2.6810 O.3 1 noname -0.1473 5 O4 -1.4317 -2.3319 -2.5845 O.3 1 noname -0.1576 6 P2 0.7156 -1.6757 -4.4962 P 1 noname 0.0622 7 C1 -0.0697 -4.6156 -1.4574 C.3 1 noname 0.0667 8 O5 2.0777 -1.2967 -4.7696 O.2 1 noname -0.1871 9 O6 0.0425 -0.5882 -3.6383 O.3 1 noname -0.1585 10 O7 -0.0505 -1.8299 -5.8232 O.3 1 noname -0.1585 11 C2 -0.0871 -5.9454 -0.7009 C.3 1 noname 0.0024 12 C3 0.6392 -5.7991 0.5572 C.2 1 noname 0.0088 13 C4 2.0442 -6.0556 0.6413 C.2 1 noname 0.1184 14 C5 -0.0223 -5.3941 1.7555 C.2 1 noname -0.0380 15 N1 2.6927 -5.8834 1.8649 N.2 1 noname -0.0774 16 C6 2.7890 -6.4914 -0.5364 C.3 1 noname 0.0737 17 C7 0.6322 -5.2816 3.0188 C.2 1 noname -0.0004 18 C8 2.0380 -5.5494 3.0503 C.2 1 noname 0.1105 19 C9 4.1183 -5.9252 1.8774 C.3 1 noname 0.1695 20 C10 4.7859 -4.6180 1.6049 C.2 1 noname 0.0071 21 C11 6.2031 -4.5195 1.5900 C.2 1 noname 0.0615 22 C12 4.0955 -3.3966 1.3452 C.2 1 noname 0.0339 23 N2 6.8348 -3.3287 1.3423 N.2 1 noname -0.2428 24 N3 6.9385 -5.6151 1.8233 N.3 1 noname -0.1113 25 N4 4.7601 -2.2282 1.1024 N.2 1 noname -0.2661 26 C13 6.1239 -2.1824 1.0985 C.2 1 noname 0.0595 27 C14 6.8188 -0.9253 0.8372 C.3 1 noname 0.0662 28 H1 -1.3062 -2.5347 -1.6546 H 1 noname 0.2283 29 H2 0.9610 -4.4013 -1.7399 H 1 noname 0.0580 30 H3 -0.6378 -3.8892 -0.8764 H 1 noname 0.0580 31 H4 0.1680 -0.7909 -2.7084 H 1 noname 0.2283 32 H5 -0.1644 -2.7625 -6.0204 H 1 noname 0.2283 33 H6 -1.1211 -6.1550 -0.4274 H 1 noname 0.0342 34 H7 0.4777 -6.6672 -1.2909 H 1 noname 0.0342 35 H8 -1.0851 -5.1578 1.7031 H 1 noname 0.0629 36 H9 2.8104 -7.5807 -0.5702 H 1 noname 0.0337 37 H10 2.3041 -6.1094 -1.4348 H 1 noname 0.0337 38 H11 3.8085 -6.1094 -0.4834 H 1 noname 0.0337 39 H12 0.0833 -5.0039 3.9187 H 1 noname 0.0680 40 H13 2.6100 -5.4990 3.9767 H 1 noname 0.1262 41 H14 4.3785 -6.1987 2.8999 H 1 noname 0.0973 42 H15 4.3833 -6.5862 1.0522 H 1 noname 0.0973 43 H16 3.0064 -3.3539 1.3317 H 1 noname 0.0846 44 H17 6.4894 -6.5155 1.9112 H 1 noname 0.1258 45 H18 7.9419 -5.5406 1.9112 H 1 noname 0.1258 46 H19 7.0807 -0.4514 1.7832 H 1 noname 0.0312 47 H20 7.7262 -1.1234 0.2666 H 1 noname 0.0312 48 H21 6.1683 -0.2623 0.2666 H 1 noname 0.0312 @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 7 11 1 11 11 12 1 12 12 13 2 13 12 14 1 14 13 15 1 15 13 16 1 16 14 17 2 17 15 18 2 18 15 19 1 19 17 18 1 20 19 20 1 21 20 21 2 22 20 22 1 23 21 23 1 24 21 24 1 25 22 25 2 26 23 26 2 27 25 26 1 28 26 27 1 29 5 28 1 30 7 29 1 31 7 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 11 34 1 36 14 35 1 37 16 36 1 38 16 37 1 39 16 38 1 40 17 39 1 41 18 40 1 42 19 41 1 43 19 42 1 44 22 43 1 45 24 44 1 46 24 45 1 47 27 46 1 48 27 47 1 49 27 48 1 @SUBSTRUCTURE 1 noname 1