@MOLECULE DB01658 45 46 1 SMALL USER_CHARGES @ATOM 1 S1 0.4827 -0.1294 0.2023 S.3 1 noname -0.2021 2 C1 2.2166 0.2102 0.1243 C.2 1 noname 0.0795 3 C2 -0.2540 1.4178 -0.2348 C.2 1 noname 0.1597 4 C3 2.1224 1.5641 -0.2345 C.2 1 noname 0.1826 5 C4 3.3764 -0.6451 0.3584 C.3 1 noname 0.0122 6 N1 0.8876 2.1408 -0.4033 N.2 1 noname -0.0190 7 C5 3.3333 2.3566 -0.4276 C.3 1 noname 0.0879 8 C6 3.3518 -1.8180 -0.6238 C.3 1 noname 0.0675 9 C7 0.8024 3.5140 -0.7516 C.3 1 noname 0.1701 10 O1 4.4798 -2.6498 -0.3961 O.3 1 noname -0.1508 11 C8 0.7748 4.3616 0.4710 C.2 1 noname -0.0238 12 P1 4.4550 -3.8304 -1.3847 P 1 noname 0.0400 13 C9 1.8175 5.3014 0.6808 C.2 1 noname 0.0454 14 C10 -0.2774 4.2064 1.4368 C.2 1 noname -0.0203 15 O2 5.5990 -4.6740 -1.1538 O.2 1 noname -0.1913 16 O3 4.4963 -3.2929 -2.8272 O.3 1 noname -0.0947 17 O4 3.1654 -4.6463 -1.1776 O.3 1 noname -0.1612 18 N2 1.7358 6.0317 1.8433 N.2 1 noname -0.2748 19 N3 2.8166 5.4665 -0.1968 N.3 1 noname -0.1141 20 C11 -0.3233 4.9566 2.6280 C.2 1 noname -0.0642 21 P2 4.4715 -4.4735 -3.8158 P 1 noname -0.0793 22 C12 0.7386 5.8971 2.7917 C.2 1 noname 0.0027 23 O5 4.5101 -3.9709 -5.1647 O.2 1 noname -0.3168 24 O6 3.1819 -5.2894 -3.6087 O.3 1 noname -0.3483 25 O7 5.6949 -5.3756 -3.5689 O.3 1 noname -0.3168 26 C13 0.7721 6.7350 3.9869 C.3 1 noname 0.0317 27 H1 -1.2437 1.8520 -0.3763 H 1 noname 0.1392 28 H2 4.2498 -0.0369 0.1229 H 1 noname 0.0350 29 H3 3.2506 -1.0529 1.3613 H 1 noname 0.0350 30 H4 3.7484 2.6282 0.5430 H 1 noname 0.0337 31 H5 4.0652 1.7719 -0.9850 H 1 noname 0.0337 32 H6 3.0905 3.2613 -0.9850 H 1 noname 0.0337 33 H7 2.4838 -2.4350 -0.3912 H 1 noname 0.0580 34 H8 3.4830 -1.4190 -1.6296 H 1 noname 0.0580 35 H9 1.7257 3.7412 -1.2846 H 1 noname 0.0972 36 H10 -0.1589 3.6325 -1.2517 H 1 noname 0.0972 37 H11 -1.0767 3.4872 1.2577 H 1 noname 0.0629 38 H12 3.0003 -4.7507 -0.2377 H 1 noname 0.2283 39 H13 3.3357 4.6657 -0.5275 H 1 noname 0.1258 40 H14 3.0505 6.3917 -0.5275 H 1 noname 0.1258 41 H15 -1.1163 4.8204 3.3633 H 1 noname 0.0641 42 H16 3.0167 -5.3938 -2.6688 H 1 noname 0.1815 43 H17 0.7971 6.1020 4.8739 H 1 noname 0.0295 44 H18 1.6618 7.3643 3.9645 H 1 noname 0.0295 45 H19 -0.1174 7.3643 4.0145 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 18 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 19 39 1 41 19 40 1 42 20 41 1 43 24 42 1 44 26 43 1 45 26 44 1 46 26 45 1 @SUBSTRUCTURE 1 noname 1