@MOLECULE DB01813 45 45 1 SMALL USER_CHARGES @ATOM 1 P1 -2.2872 -2.7739 -0.5888 P 1 noname 0.0155 2 O1 -3.1849 -2.9437 -1.7019 O.2 1 noname -0.1965 3 O2 -1.5541 -1.4261 -0.7215 O.3 1 noname -0.1510 4 O3 -1.2580 -3.9194 -0.5801 O.3 1 noname -0.1644 5 O4 -3.0896 -2.7947 0.7255 O.3 1 noname -0.1644 6 C1 -0.6689 -1.2587 0.3762 C.3 1 noname 0.0933 7 C2 0.0261 0.0190 0.2504 C.2 1 noname 0.0433 8 C3 1.4582 0.0751 0.1567 C.2 1 noname 0.0344 9 C4 -0.7019 1.2554 0.2169 C.2 1 noname 0.1319 10 C5 2.1630 1.3192 0.0325 C.2 1 noname 0.0799 11 C6 2.2195 -1.1703 0.1887 C.3 1 noname 0.0247 12 N1 0.0015 2.4444 0.0963 N.2 1 noname -0.0593 13 O5 3.5098 1.3533 -0.0545 O.3 1 noname -0.2646 14 C7 1.3877 2.5232 0.0040 C.2 1 noname 0.1629 15 N2 2.9853 -1.3053 -1.0493 N.3 1 noname -0.3011 16 C8 2.0456 3.8206 -0.1207 C.3 1 noname 0.0893 17 C9 3.7476 -2.5524 -1.0173 C.3 1 noname 0.0945 18 C10 4.5124 -2.6872 -2.2536 C.2 1 noname 0.1438 19 C11 2.7861 -3.7346 -0.8809 C.3 1 noname -0.0188 20 O6 5.7592 -2.7664 -2.2118 O.2 1 noname -0.2496 21 O7 3.8730 -2.7263 -3.4419 O.3 1 noname -0.2139 22 C12 3.5839 -5.0397 -0.8473 C.3 1 noname 0.0355 23 C13 2.6663 -6.1678 -0.7171 C.2 1 noname 0.1348 24 O8 3.1128 -7.3344 -0.6703 O.2 1 noname -0.2559 25 O9 1.3356 -5.9510 -0.6473 O.3 1 noname -0.2189 26 H1 -1.0475 -4.1536 0.3268 H 1 noname 0.2283 27 H2 -3.2499 -3.7040 0.9882 H 1 noname 0.2283 28 H3 -1.2941 -1.2004 1.2671 H 1 noname 0.0630 29 H4 0.0809 -2.0448 0.2870 H 1 noname 0.0630 30 H5 -1.7893 1.2914 0.2830 H 1 noname 0.1266 31 H6 2.9433 -1.0753 0.9982 H 1 noname 0.0480 32 H7 1.4928 -1.9826 0.1999 H 1 noname 0.0480 33 H8 -0.5275 3.3045 0.0744 H 1 noname 0.2932 34 H9 3.8873 1.3629 0.8281 H 1 noname 0.2184 35 H10 2.9873 -0.6400 -1.8092 H 1 noname 0.1233 36 H11 2.2490 4.2218 0.8722 H 1 noname 0.0338 37 H12 2.9832 3.7019 -0.6637 H 1 noname 0.0338 38 H13 1.3957 4.5068 -0.6637 H 1 noname 0.0338 39 H14 4.4515 -2.5010 -0.1866 H 1 noname 0.0574 40 H15 2.3025 -3.6363 0.0910 H 1 noname 0.0293 41 H16 2.1841 -3.7570 -1.7893 H 1 noname 0.0293 42 H17 3.7338 -3.6403 -3.7005 H 1 noname 0.2213 43 H18 4.0660 -5.1559 -1.8179 H 1 noname 0.0373 44 H19 4.1843 -5.0352 0.0624 H 1 noname 0.0373 45 H20 1.0664 -5.9071 0.2731 H 1 noname 0.2213 @BOND 1 1 2 2 2 1 3 1 3 1 4 1 4 1 5 1 5 3 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 10 13 1 13 10 14 2 14 11 15 1 15 12 14 1 16 14 16 1 17 17 15 1 18 17 18 1 19 17 19 1 20 18 20 2 21 18 21 1 22 19 22 1 23 22 23 1 24 23 24 2 25 23 25 1 26 4 26 1 27 5 27 1 28 6 28 1 29 6 29 1 30 9 30 1 31 11 31 1 32 11 32 1 33 12 33 1 34 13 34 1 35 15 35 1 36 16 36 1 37 16 37 1 38 16 38 1 39 17 39 1 40 19 40 1 41 19 41 1 42 21 42 1 43 22 43 1 44 22 44 1 45 25 45 1 @SUBSTRUCTURE 1 noname 1