@MOLECULE DB02790 49 51 1 SMALL USER_CHARGES @ATOM 1 P1 -4.2983 -1.3907 -4.0632 P 1 noname 0.0801 2 O1 -5.3872 -0.9876 -4.9871 O.2 1 noname -0.1824 3 O2 -4.9798 -1.9666 -2.7347 O.3 1 noname -0.0247 4 O3 -3.3007 -0.1744 -3.7694 O.3 1 noname -0.1124 5 O4 -3.4037 -2.4328 -4.8432 O.3 1 noname -0.1555 6 P2 -4.6664 -3.4361 -2.1574 P 1 noname 0.0677 7 C1 -2.9977 0.3513 -2.5109 C.2 1 noname 0.0100 8 O5 -5.8491 -4.2869 -2.3145 O.2 1 noname -0.1856 9 O6 -4.3793 -3.2694 -0.5869 O.3 1 noname -0.1455 10 O7 -3.4319 -4.1165 -2.8798 O.3 1 noname -0.1575 11 C2 -2.3418 1.6180 -2.6321 C.2 1 noname -0.0111 12 C3 -3.2774 -0.1730 -1.2032 C.2 1 noname -0.0111 13 C4 -3.2185 -3.9381 -0.0545 C.3 1 noname 0.0915 14 C5 -1.9899 2.3790 -1.4667 C.2 1 noname -0.0473 15 C6 -2.9457 0.5806 -0.0260 C.2 1 noname -0.0473 16 C7 -2.4613 -2.9446 0.8511 C.3 1 noname 0.1127 17 C8 -2.3075 1.8508 -0.1912 C.2 1 noname -0.0576 18 O8 -3.3334 -2.3246 1.7896 O.3 1 noname -0.3508 19 C9 -1.3007 -3.4946 1.7000 C.3 1 noname 0.1124 20 C10 -2.3788 -1.5378 2.4975 C.3 1 noname 0.1514 21 O9 -0.0819 -3.4499 0.9620 O.3 1 noname -0.3873 22 C11 -1.3103 -2.5547 2.9252 C.3 1 noname 0.1230 23 N1 -2.9394 -0.6253 3.4517 N.3 1 noname 0.0573 24 O10 -0.0701 -1.9086 3.2008 O.3 1 noname -0.3860 25 C12 -2.7047 0.7129 3.2111 C.2 1 noname 0.1091 26 C13 -3.7226 -1.0245 4.5254 C.2 1 noname -0.0431 27 O11 -1.9782 1.0730 2.2598 O.2 1 noname -0.2474 28 N2 -3.2875 1.6413 4.0405 N.2 1 noname -0.1286 29 C14 -4.3303 -0.0950 5.4185 C.2 1 noname 0.0228 30 C15 -4.0742 1.2711 5.1075 C.2 1 noname 0.0411 31 O12 -4.6196 2.2322 5.8829 O.3 1 noname -0.2572 32 H1 -2.9313 -2.9831 -4.2142 H 1 noname 0.2283 33 H2 -2.8210 -4.4532 -2.2203 H 1 noname 0.2283 34 H3 -2.1077 2.0074 -3.6229 H 1 noname 0.0650 35 H4 -3.7458 -1.1521 -1.1032 H 1 noname 0.0650 36 H5 -3.5998 -4.7452 0.5710 H 1 noname 0.0605 37 H6 -2.5858 -4.1659 -0.9124 H 1 noname 0.0605 38 H7 -1.4890 3.3436 -1.5490 H 1 noname 0.0623 39 H8 -3.1729 0.1977 0.9689 H 1 noname 0.0623 40 H9 -2.0856 -2.2045 0.1445 H 1 noname 0.0657 41 H10 -2.0530 2.4397 0.6901 H 1 noname 0.0622 42 H11 -1.3343 -4.5550 1.9499 H 1 noname 0.0657 43 H12 -1.9742 -0.7305 1.8870 H 1 noname 0.0816 44 H13 0.6600 -3.4226 1.5707 H 1 noname 0.2106 45 H14 -1.4366 -3.0580 3.8838 H 1 noname 0.0671 46 H15 0.0532 -1.8444 4.1507 H 1 noname 0.2107 47 H16 -3.8639 -2.0955 4.6710 H 1 noname 0.0759 48 H17 -4.9399 -0.4030 6.2681 H 1 noname 0.0677 49 H18 -4.4923 2.0079 6.8076 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 7 11 2 11 7 12 1 12 9 13 1 13 11 14 1 14 12 15 2 15 16 13 1 16 14 17 2 17 15 17 1 18 16 18 1 19 16 19 1 20 18 20 1 21 19 21 1 22 19 22 1 23 20 23 1 24 20 22 1 25 22 24 1 26 23 25 1 27 23 26 1 28 25 27 2 29 25 28 1 30 26 29 2 31 28 30 2 32 29 30 1 33 30 31 1 34 5 32 1 35 10 33 1 36 11 34 1 37 12 35 1 38 13 36 1 39 13 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 17 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 22 45 1 48 24 46 1 49 26 47 1 50 29 48 1 51 31 49 1 @SUBSTRUCTURE 1 noname 1