@MOLECULE 91800184 49 50 1 SMALL USER_CHARGES @ATOM 1 S1 -0.9601 -5.7735 -1.3247 S.3 1 noname -0.1287 2 O1 -3.6276 -4.3253 -5.1387 O.3 1 noname -0.2065 3 O2 -4.4709 -0.8971 -11.3986 O.2 1 noname -0.2988 4 O3 -2.6598 -6.0101 -4.2934 O.2 1 noname -0.2600 5 C1 -3.0832 -1.7763 -7.8653 C.3 1 noname -0.0051 6 C2 -2.6388 -2.4872 -6.4886 C.3 1 noname -0.0080 7 C3 -2.2408 -2.4593 -8.9969 C.3 1 noname -0.0298 8 C4 -4.5464 -1.9020 -8.2040 C.2 1 noname -0.0333 9 C5 -3.8428 -3.0138 -5.6245 C.3 1 noname 0.0713 10 C6 -5.5475 -2.0722 -7.1779 C.3 1 noname -0.0285 11 C7 -5.1249 -3.3075 -6.4147 C.3 1 noname -0.0220 12 C8 -2.7977 -2.3699 -10.4559 C.3 1 noname 0.0430 13 C9 -2.7982 -0.2379 -7.9579 C.3 1 noname -0.0555 14 C10 -1.5543 -1.7873 -5.6198 C.3 1 noname -0.0592 15 C11 -5.0275 -1.8408 -9.4650 C.2 1 noname 0.0250 16 C12 -4.1380 -1.6924 -10.4996 C.2 1 noname 0.0967 17 C13 -1.8011 -1.8209 -11.4196 C.2 1 noname -0.0800 18 C14 -1.8094 -2.3188 -12.7827 C.3 1 noname -0.0435 19 C15 -2.8171 -4.7949 -4.1730 C.2 1 noname 0.0988 20 C16 -0.8971 -0.8490 -11.1153 C.2 1 noname -0.0890 21 C17 -2.2913 -4.0360 -3.1448 C.2 1 noname 0.0679 22 C18 -1.5765 -4.3280 -2.0556 C.2 1 noname 0.0010 23 C19 -1.3035 -7.3422 -2.1918 C.3 1 noname -0.0142 24 H1 -2.0639 -3.3973 -6.7061 H 1 noname 0.0335 25 H2 -2.0645 -3.5035 -8.7387 H 1 noname 0.0286 26 H3 -1.2094 -2.1069 -8.9932 H 1 noname 0.0286 27 H4 -4.1071 -2.3163 -4.8259 H 1 noname 0.0613 28 H5 -6.5180 -2.2465 -7.6425 H 1 noname 0.0314 29 H6 -5.4992 -1.2328 -6.4843 H 1 noname 0.0314 30 H7 -5.9179 -3.5979 -5.7255 H 1 noname 0.0296 31 H8 -4.9651 -4.1051 -7.1402 H 1 noname 0.0296 32 H9 -3.0205 -3.4192 -10.7035 H 1 noname 0.0433 33 H10 -3.1363 0.1367 -8.9241 H 1 noname 0.0239 34 H11 -3.3321 0.2791 -7.1607 H 1 noname 0.0239 35 H12 -1.7279 -0.0598 -7.8535 H 1 noname 0.0239 36 H13 -1.3621 -2.3841 -4.7283 H 1 noname 0.0234 37 H14 -1.9065 -0.7984 -5.3261 H 1 noname 0.0234 38 H15 -0.6346 -1.6890 -6.1965 H 1 noname 0.0234 39 H16 -6.0067 -1.8751 -9.6857 H 1 noname 0.0659 40 H17 -2.7785 -2.1150 -13.2380 H 1 noname 0.0276 41 H18 -1.6290 -3.3937 -12.7779 H 1 noname 0.0276 42 H19 -1.0269 -1.8216 -13.3558 H 1 noname 0.0276 43 H20 -0.8539 -0.4559 -10.2019 H 1 noname 0.0537 44 H21 -0.2362 -0.4827 -11.7641 H 1 noname 0.0537 45 H22 -2.5093 -3.0753 -3.2466 H 1 noname 0.0691 46 H23 -1.3229 -3.5624 -1.4955 H 1 noname 0.0698 47 H24 -0.8653 -8.1695 -1.6334 H 1 noname 0.0347 48 H25 -2.3811 -7.4864 -2.2689 H 1 noname 0.0347 49 H26 -0.8691 -7.3078 -3.1909 H 1 noname 0.0347 @BOND 1 1 22 1 2 1 23 1 3 9 2 1 4 2 19 1 5 3 16 2 6 4 19 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 13 1 11 6 9 1 12 6 14 1 13 6 24 1 14 7 12 1 15 7 25 1 16 7 26 1 17 8 10 1 18 8 15 2 19 9 11 1 20 9 27 1 21 10 11 1 22 10 28 1 23 10 29 1 24 11 30 1 25 11 31 1 26 12 16 1 27 12 17 1 28 12 32 1 29 13 33 1 30 13 34 1 31 13 35 1 32 14 36 1 33 14 37 1 34 14 38 1 35 15 16 1 36 15 39 1 37 17 18 1 38 17 20 2 39 18 40 1 40 18 41 1 41 18 42 1 42 19 21 1 43 20 43 1 44 20 44 1 45 21 22 2 46 21 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 23 49 1 @SUBSTRUCTURE 1 noname 1