@MOLECULE 119026019 46 47 1 SMALL USER_CHARGES @ATOM 1 S1 3.4655 -3.7732 -1.3492 S 1 noname -0.1235 2 O1 -0.9576 0.8061 -0.5926 O.2 1 noname -0.2933 3 O2 -2.0502 -1.5694 -0.6945 O.3 1 noname -0.2655 4 O3 4.5427 -2.6119 -1.2111 O.2 1 noname -0.1998 5 O4 3.7259 -4.8733 -0.2312 O.2 1 noname -0.1998 6 N1 1.4530 4.2298 -3.6464 N.3 1 noname -0.2993 7 N2 0.8652 0.8988 -2.1597 N.3 1 noname -0.0745 8 N3 3.5976 -4.4997 -2.9159 N.3 1 noname -0.0108 9 C1 1.5890 2.8171 -3.2767 C.3 1 noname 0.0226 10 C2 1.4198 2.1447 -4.6476 C.3 1 noname -0.0351 11 C3 2.3534 2.9629 -5.5202 C.3 1 noname -0.0389 12 C4 2.2410 4.3609 -4.8913 C.3 1 noname -0.0014 13 C5 0.5506 2.3189 -2.2796 C.3 1 noname 0.0187 14 C6 2.0462 5.0656 -2.6038 C.3 1 noname -0.0043 15 C7 1.9043 6.5394 -2.9895 C.3 1 noname -0.0524 16 C8 -0.0393 0.2393 -1.2234 C.2 1 noname 0.0250 17 C9 0.2896 -1.1903 -1.1322 C.2 1 noname 0.0398 18 C10 1.6353 -1.7184 -1.2924 C.2 1 noname 0.0608 19 C11 -0.8024 -2.0662 -0.8306 C.2 1 noname 0.0646 20 C12 1.8783 -3.1140 -1.1511 C.2 1 noname 0.0200 21 C13 -0.5680 -3.4706 -0.6737 C.2 1 noname 0.0077 22 C14 0.7658 -3.9472 -0.8405 C.2 1 noname 0.0359 23 C15 -2.7030 -1.5774 -1.9555 C.3 1 noname 0.0423 24 H1 2.5772 2.6578 -2.8298 H 1 noname 0.0480 25 H2 0.3937 2.2746 -4.9918 H 1 noname 0.0283 26 H3 1.6506 1.0794 -4.6419 H 1 noname 0.0283 27 H4 1.9673 2.9907 -6.5391 H 1 noname 0.0280 28 H5 3.3738 2.5922 -5.4230 H 1 noname 0.0280 29 H6 1.7235 5.0286 -5.5802 H 1 noname 0.0430 30 H7 3.2346 4.7668 -4.7014 H 1 noname 0.0430 31 H8 -0.4464 2.4355 -2.7045 H 1 noname 0.0449 32 H9 0.5890 2.7876 -1.2963 H 1 noname 0.0449 33 H10 1.5335 4.8863 -1.6588 H 1 noname 0.0427 34 H11 3.1024 4.8181 -2.4968 H 1 noname 0.0427 35 H12 1.5808 0.4524 -2.6389 H 1 noname 0.1313 36 H13 2.3466 7.1626 -2.2122 H 1 noname 0.0243 37 H14 0.8482 6.7869 -3.0964 H 1 noname 0.0243 38 H15 2.4171 6.7187 -3.9345 H 1 noname 0.0243 39 H16 2.4071 -1.0870 -1.5067 H 1 noname 0.0648 40 H17 -1.3309 -4.1096 -0.4498 H 1 noname 0.0650 41 H18 0.9334 -4.9473 -0.7305 H 1 noname 0.0640 42 H19 2.6628 -4.6735 -3.2907 H 1 noname 0.1404 43 H20 4.1039 -5.3842 -2.8397 H 1 noname 0.1404 44 H21 -3.7106 -1.1763 -1.8456 H 1 noname 0.0535 45 H22 -2.7578 -2.5996 -2.3298 H 1 noname 0.0535 46 H23 -2.1419 -0.9624 -2.6590 H 1 noname 0.0535 @BOND 1 1 4 2 2 1 5 2 3 1 8 1 4 1 20 1 5 2 16 2 6 3 19 1 7 3 23 1 8 6 9 1 9 6 12 1 10 6 14 1 11 7 13 1 12 7 16 1 13 7 35 1 14 8 42 1 15 8 43 1 16 9 10 1 17 9 13 1 18 9 24 1 19 10 11 1 20 10 25 1 21 10 26 1 22 11 12 1 23 11 27 1 24 11 28 1 25 12 29 1 26 12 30 1 27 13 31 1 28 13 32 1 29 14 15 1 30 14 33 1 31 14 34 1 32 15 36 1 33 15 37 1 34 15 38 1 35 16 17 1 36 17 18 1 37 17 19 2 38 18 20 2 39 18 39 1 40 19 21 1 41 20 22 1 42 21 22 2 43 21 40 1 44 22 41 1 45 23 44 1 46 23 45 1 47 23 46 1 @SUBSTRUCTURE 1 noname 1