@MOLECULE 90478880 33 33 1 SMALL USER_CHARGES @ATOM 1 O1 0.1803 0.9526 -1.1103 O.3 1 noname -0.3425 2 O2 1.9676 3.3177 1.5284 O.3 1 noname -0.3883 3 O3 1.0232 4.5971 -1.2025 O.3 1 noname -0.3874 4 O4 1.4377 -0.8767 -0.1644 O.3 1 noname -0.3664 5 O5 -1.2066 1.7747 -3.4409 O.3 1 noname -0.3934 6 O6 4.6816 0.5020 -2.6940 O.2 1 noname -0.2960 7 N1 3.5676 0.9695 -0.7123 N.3 1 noname -0.0657 8 C1 2.3735 1.3139 0.1241 C.3 1 noname 0.0961 9 C2 2.0473 2.8616 0.1751 C.3 1 noname 0.1035 10 C3 0.7504 3.3612 -0.5397 C.3 1 noname 0.1102 11 C4 0.2515 2.3380 -1.5955 C.3 1 noname 0.1123 12 C5 1.0616 0.5043 -0.0435 C.3 1 noname 0.1736 13 C6 -1.0902 2.6753 -2.3359 C.3 1 noname 0.0722 14 C7 4.8602 1.1411 -0.0517 C.3 1 noname -0.0051 15 C8 3.6224 0.4959 -2.0223 C.2 1 noname 0.0424 16 C9 2.5756 -0.1743 -2.8106 C.3 1 noname 0.0097 17 H1 2.6613 1.0533 1.1434 H 1 noname 0.0553 18 H2 2.9091 3.3821 -0.2337 H 1 noname 0.0647 19 H3 -0.0439 3.5637 0.1669 H 1 noname 0.0656 20 H4 1.0180 2.3970 -2.3691 H 1 noname 0.0657 21 H5 0.4778 0.5579 0.8858 H 1 noname 0.0938 22 H6 -1.9465 2.5580 -1.6778 H 1 noname 0.0591 23 H7 -1.0639 3.6905 -2.7185 H 1 noname 0.0591 24 H8 1.1916 2.8690 1.9280 H 1 noname 0.2106 25 H9 1.3292 5.2336 -0.5283 H 1 noname 0.2106 26 H10 4.9531 2.1650 0.3130 H 1 noname 0.0399 27 H11 4.9524 0.4531 0.7974 H 1 noname 0.0399 28 H12 5.7492 0.9575 -0.6735 H 1 noname 0.0399 29 H13 0.6396 -1.3555 -0.4579 H 1 noname 0.2133 30 H14 -2.0406 2.0323 -3.8846 H 1 noname 0.2101 31 H15 1.7466 0.4901 -3.0774 H 1 noname 0.0324 32 H16 2.1917 -1.0285 -2.2530 H 1 noname 0.0324 33 H17 3.0148 -0.4971 -3.7546 H 1 noname 0.0324 @BOND 1 1 11 1 2 1 12 1 3 9 2 1 4 2 24 1 5 10 3 1 6 3 25 1 7 12 4 1 8 4 29 1 9 5 13 1 10 5 30 1 11 6 15 2 12 8 7 1 13 7 14 1 14 7 15 1 15 8 9 1 16 8 12 1 17 8 17 1 18 9 10 1 19 9 18 1 20 10 11 1 21 10 19 1 22 11 13 1 23 11 20 1 24 12 21 1 25 13 22 1 26 13 23 1 27 14 26 1 28 14 27 1 29 14 28 1 30 15 16 1 31 16 31 1 32 16 32 1 33 16 33 1 @SUBSTRUCTURE 1 noname 1