@MOLECULE DB03361 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 1.0077 -0.1808 1.1679 S.3 1 noname -0.0924 2 C1 2.1085 0.2494 2.4294 C.2 1 noname -0.0106 3 C2 2.1634 0.1791 -0.2193 C.3 1 noname 0.1594 4 C3 3.0981 0.9243 1.8370 C.2 1 noname -0.0933 5 C4 1.9854 -0.0545 3.8213 C.3 1 noname 0.0041 6 N1 3.0333 1.0753 0.5115 N.3 1 noname -0.1260 7 N2 1.6219 0.7435 -1.4228 N.3 1 noname -0.0829 8 C5 2.9438 -1.1105 -0.5811 C.3 1 noname 0.0937 9 C6 4.1850 1.4642 2.5933 C.3 1 noname -0.0286 10 C7 1.9411 -1.5722 4.0099 C.3 1 noname 0.0671 11 C8 3.8201 2.0983 -0.1062 C.3 1 noname 0.0353 12 C9 2.2785 1.7522 -2.1068 C.2 1 noname 0.0472 13 O1 2.0289 -2.1229 -0.9739 O.3 1 noname -0.3890 14 C10 3.9063 -0.8177 -1.7337 C.3 1 noname -0.0349 15 O2 1.8189 -1.8740 5.3921 O.3 1 noname -0.1473 16 C11 3.3433 2.4555 -1.4691 C.2 1 noname -0.0028 17 N3 1.8920 2.0708 -3.3785 N.2 1 noname -0.2408 18 P1 1.7744 -3.4016 5.5820 P 1 noname 0.0663 19 C12 3.9513 3.5015 -2.2016 C.2 1 noname 0.0168 20 C13 2.4839 3.0905 -4.0808 C.2 1 noname 0.0538 21 O3 1.6504 -3.7076 6.9836 O.2 1 noname -0.1858 22 O4 0.5656 -3.9783 4.8218 O.3 1 noname -0.0281 23 O5 3.0711 -4.0251 5.0331 O.3 1 noname -0.1576 24 N4 3.4957 3.7883 -3.4608 N.2 1 noname -0.2655 25 C14 2.0561 3.4233 -5.4365 C.3 1 noname 0.0665 26 P2 0.5210 -5.5059 5.0117 P 1 noname 0.0622 27 O6 -0.6093 -6.0452 4.3009 O.2 1 noname -0.1871 28 O7 1.8177 -6.1295 4.4628 O.3 1 noname -0.1585 29 O8 0.3885 -5.8332 6.5107 O.3 1 noname -0.1585 30 H1 2.9008 0.3146 4.2839 H 1 noname 0.0345 31 H2 1.0199 0.3497 4.1253 H 1 noname 0.0345 32 H3 0.7446 0.4183 -1.8031 H 1 noname 0.1325 33 H4 3.4747 -1.5235 0.2767 H 1 noname 0.0641 34 H5 3.9743 1.3596 3.6576 H 1 noname 0.0290 35 H6 5.1005 0.9252 2.3494 H 1 noname 0.0290 36 H7 4.3086 2.5193 2.3494 H 1 noname 0.0290 37 H8 1.0256 -1.9431 3.5493 H 1 noname 0.0580 38 H9 2.9065 -1.9783 3.7079 H 1 noname 0.0580 39 H10 3.6820 2.9822 0.5164 H 1 noname 0.0487 40 H11 4.8132 1.6648 -0.2246 H 1 noname 0.0487 41 H12 1.6548 -2.5369 -0.1927 H 1 noname 0.2106 42 H13 4.2610 -1.7569 -2.1584 H 1 noname 0.0258 43 H14 3.3888 -0.2439 -2.5024 H 1 noname 0.0258 44 H15 4.7550 -0.2439 -1.3616 H 1 noname 0.0258 45 H16 4.7741 4.0888 -1.7941 H 1 noname 0.0844 46 H17 3.6312 -4.2945 5.7647 H 1 noname 0.2283 47 H18 1.8791 2.5054 -5.9972 H 1 noname 0.0312 48 H19 1.1361 4.0064 -5.3943 H 1 noname 0.0312 49 H20 2.8336 4.0064 -5.9300 H 1 noname 0.0312 50 H21 2.3779 -6.3988 5.1944 H 1 noname 0.2283 51 H22 0.3779 -6.7856 6.6305 H 1 noname 0.2283 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 3 8 1 8 4 9 1 9 4 6 1 10 5 10 1 11 6 11 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 11 16 1 17 12 17 1 18 12 16 2 19 15 18 1 20 16 19 1 21 17 20 2 22 18 21 2 23 18 22 1 24 18 23 1 25 19 24 2 26 20 25 1 27 20 24 1 28 22 26 1 29 26 27 2 30 26 28 1 31 26 29 1 32 5 30 1 33 5 31 1 34 7 32 1 35 8 33 1 36 9 34 1 37 9 35 1 38 9 36 1 39 10 37 1 40 10 38 1 41 11 39 1 42 11 40 1 43 13 41 1 44 14 42 1 45 14 43 1 46 14 44 1 47 19 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 28 50 1 53 29 51 1 @SUBSTRUCTURE 1 noname 1