@MOLECULE DB04799 48 49 1 SMALL USER_CHARGES @ATOM 1 S1 1.7896 -0.0473 -0.1749 S.3 1 noname -0.1204 2 C1 0.1240 0.0096 0.3801 C.2 1 noname 0.1281 3 C2 2.0298 1.6848 -0.4327 C.2 1 noname 0.0957 4 C3 -0.8197 -1.0956 0.6809 C.2 1 noname 0.1323 5 C4 -0.2070 1.3800 0.2711 C.2 1 noname 0.1070 6 N1 0.8126 2.2191 -0.1297 N.2 1 noname -0.1819 7 O1 -0.5444 -2.1836 1.2315 O.2 1 noname -0.2743 8 C5 -2.1408 -0.6618 0.2053 C.2 1 noname 0.0695 9 C6 -1.6500 1.7461 0.4909 C.2 1 noname 0.1253 10 O2 -3.0061 -1.5941 -0.1477 O.3 1 noname -0.2666 11 C7 -2.5281 0.6306 0.1055 C.2 1 noname 0.1051 12 O3 -2.0467 2.8439 0.9381 O.2 1 noname -0.2818 13 C8 -3.8366 0.9225 -0.3918 C.3 1 noname -0.0212 14 C9 -3.7809 1.0794 -1.9127 C.3 1 noname -0.0490 15 C10 -5.1810 1.3917 -2.4448 C.3 1 noname -0.0530 16 C11 -5.1253 1.5487 -3.9657 C.3 1 noname -0.0533 17 C12 -6.5254 1.8610 -4.4979 C.3 1 noname -0.0533 18 C13 -6.4696 2.0179 -6.0188 C.3 1 noname -0.0533 19 C14 -7.8697 2.3302 -6.5509 C.3 1 noname -0.0533 20 C15 -7.8140 2.4872 -8.0718 C.3 1 noname -0.0533 21 C16 -9.2141 2.7994 -8.6039 C.3 1 noname -0.0535 22 C17 -9.1584 2.9564 -10.1248 C.3 1 noname -0.0561 23 C18 -10.5585 3.2687 -10.6569 C.3 1 noname -0.0654 24 H1 2.8370 2.3483 -0.7433 H 1 noname 0.0959 25 H2 -3.3805 -1.9974 0.6389 H 1 noname 0.2183 26 H3 -4.4386 0.0420 -0.1672 H 1 noname 0.0318 27 H4 -4.1038 1.8889 0.0357 H 1 noname 0.0318 28 H5 -3.1644 1.9550 -2.1163 H 1 noname 0.0270 29 H6 -3.4992 0.1081 -2.3192 H 1 noname 0.0270 30 H7 -5.7975 0.5162 -2.2412 H 1 noname 0.0267 31 H8 -5.4627 2.3631 -2.0384 H 1 noname 0.0267 32 H9 -4.5088 2.4242 -4.1693 H 1 noname 0.0266 33 H10 -4.8436 0.5773 -4.3722 H 1 noname 0.0266 34 H11 -7.1419 0.9854 -4.2943 H 1 noname 0.0266 35 H12 -6.8071 2.8323 -4.0914 H 1 noname 0.0266 36 H13 -5.8531 2.8935 -6.2223 H 1 noname 0.0266 37 H14 -6.1880 1.0466 -6.4252 H 1 noname 0.0266 38 H15 -8.4862 1.4547 -6.3473 H 1 noname 0.0266 39 H16 -8.1514 3.3016 -6.1444 H 1 noname 0.0266 40 H17 -7.1975 3.3627 -8.2754 H 1 noname 0.0266 41 H18 -7.5323 1.5158 -8.4782 H 1 noname 0.0266 42 H19 -9.8306 1.9239 -8.4003 H 1 noname 0.0266 43 H20 -9.4958 3.7708 -8.1974 H 1 noname 0.0266 44 H21 -8.5419 3.8320 -10.3284 H 1 noname 0.0264 45 H22 -8.8767 1.9851 -10.5313 H 1 noname 0.0264 46 H23 -11.2398 3.4206 -9.8198 H 1 noname 0.0230 47 H24 -10.5228 4.1726 -11.2650 H 1 noname 0.0230 48 H25 -10.9103 2.4353 -11.2650 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 4 7 2 7 4 8 1 8 5 9 1 9 5 6 1 10 8 10 1 11 8 11 2 12 9 12 2 13 9 11 1 14 11 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 3 24 1 26 10 25 1 27 13 26 1 28 13 27 1 29 14 28 1 30 14 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 22 45 1 47 23 46 1 48 23 47 1 49 23 48 1 @SUBSTRUCTURE 1 noname 1