@MOLECULE DB02814 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 0.4815 -0.1214 0.2003 S.3 1 noname -0.2021 2 C1 2.2164 0.2142 0.1240 C.2 1 noname 0.0795 3 C2 -0.2527 1.4254 -0.2269 C.2 1 noname 0.1597 4 C3 2.1229 1.5680 -0.2308 C.2 1 noname 0.1826 5 C4 3.3750 -0.6434 0.3560 C.3 1 noname 0.0122 6 N1 0.8901 2.1480 -0.3977 N.2 1 noname -0.0190 7 C5 3.3350 2.3590 -0.4223 C.3 1 noname 0.0879 8 C6 3.3488 -1.8135 -0.6294 C.3 1 noname 0.0675 9 C7 0.8082 3.5194 -0.7437 C.3 1 noname 0.1706 10 O1 4.4756 -2.6477 -0.4037 O.3 1 noname -0.1508 11 C8 0.7606 4.3413 0.4727 C.2 1 noname -0.0213 12 P1 4.4493 -3.8255 -1.3955 P 1 noname 0.0400 13 C9 1.7879 5.2983 0.7168 C.2 1 noname 0.0081 14 C10 -0.3045 4.1584 1.4124 C.2 1 noname 0.0189 15 O2 5.5920 -4.6713 -1.1667 O.2 1 noname -0.1913 16 O3 4.4917 -3.2841 -2.8366 O.3 1 noname -0.0947 17 O4 3.1584 -4.6400 -1.1909 O.3 1 noname -0.1612 18 N2 2.7781 5.4486 -0.1734 N.3 1 noname -0.1475 19 C11 1.7743 6.0959 1.8950 C.2 1 noname -0.0389 20 N3 -0.2835 4.9285 2.5430 N.2 1 noname -0.2943 21 P2 4.4653 -4.4619 -3.8284 P 1 noname -0.0793 22 C12 0.6917 5.8687 2.8025 C.2 1 noname 0.0050 23 O5 4.5050 -3.9558 -5.1759 O.2 1 noname -0.3168 24 O6 3.1745 -5.2765 -3.6238 O.3 1 noname -0.3483 25 O7 5.6874 -5.3665 -3.5837 O.3 1 noname -0.3168 26 C13 0.6175 6.6511 4.0330 C.3 1 noname 0.0319 27 H1 -1.2430 1.8602 -0.3622 H 1 noname 0.1392 28 H2 4.2492 -0.0358 0.1224 H 1 noname 0.0350 29 H3 3.2483 -1.0537 1.3578 H 1 noname 0.0350 30 H4 3.7495 2.6295 0.5488 H 1 noname 0.0337 31 H5 4.0665 1.7737 -0.9794 H 1 noname 0.0337 32 H6 3.0937 3.2643 -0.9794 H 1 noname 0.0337 33 H7 2.4799 -2.4299 -0.3986 H 1 noname 0.0580 34 H8 3.4808 -1.4120 -1.6341 H 1 noname 0.0580 35 H9 1.7392 3.7563 -1.2586 H 1 noname 0.0972 36 H10 -0.1454 3.6442 -1.2568 H 1 noname 0.0972 37 H11 -1.1167 3.4457 1.2695 H 1 noname 0.0845 38 H12 2.9919 -4.7451 -0.2514 H 1 noname 0.2283 39 H13 3.2826 4.6405 -0.5089 H 1 noname 0.1242 40 H14 3.0200 6.3701 -0.5089 H 1 noname 0.1242 41 H15 2.5484 6.8379 2.0908 H 1 noname 0.0658 42 H16 3.0080 -5.3816 -2.6842 H 1 noname 0.1815 43 H17 0.5658 5.9782 4.8889 H 1 noname 0.0295 44 H18 1.5039 7.2797 4.1179 H 1 noname 0.0295 45 H19 -0.2728 7.2797 4.0107 H 1 noname 0.0295 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 7 1 7 4 6 1 8 5 8 1 9 6 9 1 10 8 10 1 11 9 11 1 12 12 10 1 13 11 13 2 14 11 14 1 15 12 15 2 16 12 16 1 17 12 17 1 18 13 18 1 19 13 19 1 20 14 20 2 21 21 16 1 22 19 22 2 23 20 22 1 24 21 23 2 25 21 24 1 26 21 25 1 27 22 26 1 28 3 27 1 29 5 28 1 30 5 29 1 31 7 30 1 32 7 31 1 33 7 32 1 34 8 33 1 35 8 34 1 36 9 35 1 37 9 36 1 38 14 37 1 39 17 38 1 40 18 39 1 41 18 40 1 42 19 41 1 43 24 42 1 44 26 43 1 45 26 44 1 46 26 45 1 @SUBSTRUCTURE 1 noname 1