@MOLECULE DB02458 51 51 1 SMALL USER_CHARGES @ATOM 1 S1 -1.0564 -1.4035 -0.2647 S.3 1 noname -0.0905 2 C1 0.0608 -0.2997 0.4608 C.2 1 noname 0.0853 3 C2 -2.4643 -0.4906 -0.9162 C.3 1 noname 0.0225 4 C3 1.0760 0.2641 -0.3030 C.2 1 noname 0.0762 5 C4 -0.0569 0.0233 1.8077 C.2 1 noname 0.0105 6 C5 -3.4524 -1.4668 -1.5579 C.3 1 noname 0.0970 7 N1 1.1864 -0.0393 -1.5675 N.2 1 noname -0.0065 8 C6 1.9737 1.1509 0.2799 C.2 1 noname 0.1132 9 C7 0.8408 0.9102 2.3906 C.2 1 noname 0.0631 10 N2 -4.5552 -0.7517 -2.0683 N.3 1 noname -0.0715 11 C8 -3.9138 -2.4220 -0.5547 C.2 1 noname 0.0492 12 O1 1.6266 0.7370 -2.3164 O.2 1 noname -0.1432 13 O2 0.8155 -1.1761 -1.9799 O.3 1 noname -0.1432 14 C9 1.8560 1.4740 1.6267 C.2 1 noname 0.0569 15 C10 -4.8433 -0.8081 -3.3757 C.2 1 noname 0.0407 16 O3 -3.7128 -3.6450 -0.7172 O.2 1 noname -0.2899 17 N3 -4.5527 -1.9876 0.5401 N.3 1 noname -0.0674 18 N4 2.6988 2.3066 2.1740 N.2 1 noname -0.0130 19 O4 -5.8210 -0.1742 -3.8282 O.2 1 noname -0.2961 20 C11 -4.0153 -1.6101 -4.2718 C.3 1 noname 0.0232 21 C12 -4.9983 -2.9101 1.5089 C.3 1 noname 0.0888 22 O5 3.1828 3.1508 1.5334 O.2 1 noname -0.1445 23 O6 2.9902 2.1971 3.4001 O.3 1 noname -0.1445 24 C13 -3.4055 -0.7080 -5.3466 C.3 1 noname -0.0201 25 C14 -5.6588 -2.1933 2.5959 C.2 1 noname 0.1423 26 C15 -2.5378 -1.5483 -6.2856 C.3 1 noname 0.0917 27 O7 -6.1312 -2.8255 3.5653 O.2 1 noname -0.2506 28 O8 -5.7592 -0.8477 2.5542 O.3 1 noname -0.2148 29 N5 -1.9551 -0.6863 -7.3127 N.3 1 noname -0.3194 30 C16 -3.3602 -2.5742 -6.9204 C.2 1 noname 0.1437 31 O9 -3.0875 -3.7831 -6.7574 O.2 1 noname -0.2496 32 O10 -4.4151 -2.2171 -7.6834 O.3 1 noname -0.2140 33 H1 -3.0268 -0.0530 -0.0915 H 1 noname 0.0405 34 H2 -2.1384 0.1358 -1.7466 H 1 noname 0.0405 35 H3 -0.8530 -0.4188 2.4067 H 1 noname 0.0635 36 H4 -3.0251 -2.0126 -2.3991 H 1 noname 0.0575 37 H5 2.7698 1.5930 -0.3191 H 1 noname 0.0672 38 H6 0.7486 1.1635 3.4467 H 1 noname 0.0647 39 H7 -5.1531 -0.1856 -1.4834 H 1 noname 0.1318 40 H8 -4.6945 -0.9919 0.6326 H 1 noname 0.1316 41 H9 -3.1978 -1.9937 -3.6614 H 1 noname 0.0361 42 H10 -4.6951 -2.3017 -4.7693 H 1 noname 0.0361 43 H11 -5.7530 -3.5247 1.0184 H 1 noname 0.0541 44 H12 -4.1022 -3.3734 1.9218 H 1 noname 0.0541 45 H13 -4.2337 -0.3244 -5.9425 H 1 noname 0.0293 46 H14 -2.7365 -0.0164 -4.8345 H 1 noname 0.0293 47 H15 -1.7252 -2.0448 -5.7552 H 1 noname 0.0571 48 H16 -5.7851 -0.5008 3.4490 H 1 noname 0.2213 49 H17 -1.0292 -0.8784 -7.6674 H 1 noname 0.1191 50 H18 -2.4785 0.1013 -7.6674 H 1 noname 0.1191 51 H19 -5.1496 -1.9684 -7.1176 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 2 9 6 10 1 10 6 11 1 11 7 12 2 12 7 13 1 13 8 14 2 14 9 14 1 15 10 15 1 16 11 16 2 17 11 17 1 18 14 18 1 19 15 19 2 20 15 20 1 21 17 21 1 22 18 22 2 23 18 23 1 24 20 24 1 25 21 25 1 26 24 26 1 27 25 27 2 28 25 28 1 29 26 29 1 30 26 30 1 31 30 31 2 32 30 32 1 33 3 33 1 34 3 34 1 35 5 35 1 36 6 36 1 37 8 37 1 38 9 38 1 39 10 39 1 40 17 40 1 41 20 41 1 42 20 42 1 43 21 43 1 44 21 44 1 45 24 45 1 46 24 46 1 47 26 47 1 48 28 48 1 49 29 49 1 50 29 50 1 51 32 51 1 @SUBSTRUCTURE 1 noname 1