@MOLECULE 71300925 43 46 1 SMALL USER_CHARGES @ATOM 1 S1 -0.2184 -1.0688 0.8098 S.3 1 noname -0.1351 2 S2 3.9701 -3.0120 2.8450 S.3 1 noname -0.0352 3 S3 5.8012 -4.5536 4.8185 S.3 1 noname -0.1383 4 O1 3.0899 1.4375 -1.5067 O.2 1 noname -0.2823 5 O2 4.8234 0.1305 0.2146 O.3 1 noname -0.2142 6 O3 4.7095 -2.0716 -0.2439 O.2 1 noname -0.2530 7 O4 -1.5502 2.5414 0.0966 O.2 1 noname -0.2892 8 N1 2.0942 0.0363 0.2794 N.3 1 noname 0.0603 9 N2 -0.0828 1.3022 -1.3270 N.3 1 noname -0.0641 10 N3 -3.7485 2.1153 -1.7282 N.3 1 noname 0.0640 11 N4 -4.6961 2.2222 -2.6016 N.2 1 noname -0.1630 12 N5 4.7358 -5.7374 2.9729 N.2 1 noname -0.1397 13 N6 -5.6054 2.1228 -0.6590 N.2 1 noname -0.1173 14 N7 -5.8127 2.1591 -1.9384 N.2 1 noname -0.0836 15 N8 5.2683 -6.6466 3.7799 N.2 1 noname -0.1572 16 C1 0.8728 0.4033 0.8818 C.3 1 noname 0.0924 17 C2 0.8439 1.5057 -0.1998 C.3 1 noname 0.1141 18 C3 2.2367 1.0636 -0.6732 C.2 1 noname 0.0861 19 C4 2.8166 -1.0599 0.4672 C.2 1 noname 0.0336 20 C5 2.3108 -2.2062 0.9714 C.2 1 noname 0.0146 21 C6 0.9118 -2.4271 1.3237 C.3 1 noname 0.0189 22 C7 3.2211 -3.2878 1.2046 C.3 1 noname 0.0243 23 C8 4.1351 -1.0281 0.1351 C.2 1 noname 0.1010 24 C9 -1.3449 1.9591 -0.9903 C.2 1 noname 0.0509 25 C10 -2.3935 1.8602 -2.1104 C.3 1 noname 0.1111 26 C11 4.8319 -4.4480 3.3623 C.2 1 noname 0.1205 27 C12 -4.2871 2.1882 -0.4867 C.2 1 noname 0.0460 28 C13 5.8931 -6.3092 4.9367 C.2 1 noname 0.1059 29 C14 6.4726 -7.1548 5.9763 C.3 1 noname 0.0681 30 H1 1.0203 0.7789 1.8984 H 1 noname 0.0615 31 H2 0.8888 2.5228 0.2125 H 1 noname 0.0592 32 H3 0.5716 -3.3669 0.8889 H 1 noname 0.0428 33 H4 0.8869 -2.5671 2.4044 H 1 noname 0.0428 34 H5 0.1099 0.8190 -2.1458 H 1 noname 0.1319 35 H6 2.6727 -4.2297 1.2093 H 1 noname 0.0432 36 H7 4.0425 -3.2964 0.4880 H 1 noname 0.0432 37 H8 -2.3279 0.8807 -2.5841 H 1 noname 0.0588 38 H9 -2.1100 2.4852 -2.9572 H 1 noname 0.0588 39 H10 5.7830 0.1177 0.4130 H 1 noname 0.2217 40 H11 -3.7858 2.2753 0.3974 H 1 noname 0.1051 41 H12 5.9727 -6.9587 6.9248 H 1 noname 0.0305 42 H13 6.3422 -8.2029 5.7067 H 1 noname 0.0305 43 H14 7.5356 -6.9342 6.0734 H 1 noname 0.0305 @BOND 1 1 16 1 2 1 21 1 3 2 22 1 4 2 26 1 5 3 26 1 6 3 28 1 7 4 18 2 8 5 23 1 9 5 39 1 10 6 23 2 11 7 24 2 12 8 16 1 13 8 18 1 14 8 19 1 15 17 9 1 16 9 24 1 17 9 34 1 18 10 11 1 19 10 25 1 20 10 27 1 21 11 14 2 22 12 15 1 23 12 26 2 24 13 14 1 25 13 27 2 26 15 28 2 27 16 17 1 28 16 30 1 29 17 18 1 30 17 31 1 31 19 20 2 32 19 23 1 33 20 21 1 34 20 22 1 35 21 32 1 36 21 33 1 37 22 35 1 38 22 36 1 39 24 25 1 40 25 37 1 41 25 38 1 42 27 40 1 43 28 29 1 44 29 41 1 45 29 42 1 46 29 43 1 @SUBSTRUCTURE 1 noname 1