@MOLECULE DB02597 54 54 1 SMALL USER_CHARGES @ATOM 1 S1 -5.5215 -2.4451 -0.2543 S.3 1 noname -0.1664 2 C1 -4.3381 -3.6721 0.3237 C.3 1 noname 0.0753 3 C2 -2.9931 -3.1052 0.2889 C.2 1 noname 0.0470 4 C3 -4.3963 -4.9033 -0.5827 C.3 1 noname -0.0331 5 O1 -2.3240 -3.0184 1.3412 O.2 1 noname -0.2917 6 N1 -2.4759 -2.6779 -0.8711 N.3 1 noname -0.0677 7 C4 -3.3904 -5.9462 -0.0914 C.3 1 noname -0.0518 8 C5 -1.1770 -2.1305 -0.9047 C.3 1 noname 0.0918 9 C6 -3.4486 -7.1775 -0.9978 C.3 1 noname -0.0535 10 C7 -1.2402 -0.7573 -1.3967 C.2 1 noname 0.0497 11 C8 -0.2955 -2.9657 -1.8355 C.3 1 noname -0.0035 12 C9 -2.4427 -8.2204 -0.5066 C.3 1 noname -0.0561 13 O2 -0.8379 0.1831 -0.6783 O.2 1 noname -0.2899 14 N2 -1.7294 -0.5052 -2.6185 N.3 1 noname -0.0657 15 C10 1.0495 -2.3988 -1.8703 C.2 1 noname -0.0541 16 C11 -2.5008 -9.4516 -1.4130 C.3 1 noname -0.0654 17 C12 -1.7904 0.8209 -3.0937 C.3 1 noname 0.0971 18 C13 1.3716 -1.4310 -2.8146 C.2 1 noname -0.0567 19 C14 2.0080 -2.8270 -0.9591 C.2 1 noname -0.0567 20 C15 -2.6720 1.6561 -2.1629 C.2 1 noname 0.1439 21 C16 -2.3575 0.8302 -4.4390 C.3 1 noname -0.0397 22 C17 2.6521 -0.8913 -2.8477 C.2 1 noname -0.0604 23 C18 3.2885 -2.2873 -0.9923 C.2 1 noname -0.0604 24 O3 -2.1948 2.6520 -1.5773 O.2 1 noname -0.2495 25 O4 -3.9651 1.3174 -1.9742 O.3 1 noname -0.2139 26 C19 3.6106 -1.3195 -1.9366 C.2 1 noname -0.0616 27 H1 -6.0882 -1.8575 0.7830 H 1 noname 0.1030 28 H2 -4.4076 -4.0498 1.3438 H 1 noname 0.0509 29 H3 -5.3876 -5.3391 -0.4582 H 1 noname 0.0283 30 H4 -4.0615 -4.5836 -1.5695 H 1 noname 0.0283 31 H5 -3.0496 -2.7661 -1.6977 H 1 noname 0.1318 32 H6 -2.3991 -5.5104 -0.2159 H 1 noname 0.0267 33 H7 -3.7252 -6.2659 0.8954 H 1 noname 0.0267 34 H8 -0.8206 -2.1234 0.1253 H 1 noname 0.0569 35 H9 -4.4399 -7.6133 -0.8734 H 1 noname 0.0266 36 H10 -3.1138 -6.8578 -1.9847 H 1 noname 0.0266 37 H11 -0.1922 -3.9554 -1.3907 H 1 noname 0.0337 38 H12 -0.6912 -2.8607 -2.8456 H 1 noname 0.0337 39 H13 -1.4514 -7.7846 -0.6310 H 1 noname 0.0264 40 H14 -2.7775 -8.5401 0.4803 H 1 noname 0.0264 41 H15 -2.0437 -1.2934 -3.1664 H 1 noname 0.1319 42 H16 -2.5434 -10.3522 -0.8003 H 1 noname 0.0230 43 H17 -3.3893 -9.3980 -2.0422 H 1 noname 0.0230 44 H18 -1.6113 -9.4820 -2.0422 H 1 noname 0.0230 45 H19 -0.7616 1.1780 -3.1386 H 1 noname 0.0575 46 H20 0.6200 -1.0952 -3.5290 H 1 noname 0.0625 47 H21 1.7554 -3.5859 -0.2187 H 1 noname 0.0625 48 H22 -2.5011 -0.1952 -4.7799 H 1 noname 0.0252 49 H23 -3.3174 1.3463 -4.4252 H 1 noname 0.0252 50 H24 -1.6772 1.3463 -5.1165 H 1 noname 0.0252 51 H25 2.9047 -0.1323 -3.5882 H 1 noname 0.0622 52 H26 4.0401 -2.6230 -0.2778 H 1 noname 0.0622 53 H27 -4.1492 1.2692 -1.0332 H 1 noname 0.2213 54 H28 4.6147 -0.8962 -1.9626 H 1 noname 0.0622 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 8 6 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 10 14 1 14 11 15 1 15 12 16 1 16 17 14 1 17 15 18 2 18 15 19 1 19 17 20 1 20 17 21 1 21 18 22 1 22 19 23 2 23 20 24 2 24 20 25 1 25 22 26 2 26 23 26 1 27 1 27 1 28 2 28 1 29 4 29 1 30 4 30 1 31 6 31 1 32 7 32 1 33 7 33 1 34 8 34 1 35 9 35 1 36 9 36 1 37 11 37 1 38 11 38 1 39 12 39 1 40 12 40 1 41 14 41 1 42 16 42 1 43 16 43 1 44 16 44 1 45 17 45 1 46 18 46 1 47 19 47 1 48 21 48 1 49 21 49 1 50 21 50 1 51 22 51 1 52 23 52 1 53 25 53 1 54 26 54 1 @SUBSTRUCTURE 1 noname 1