@MOLECULE 68088610 53 55 1 SMALL USER_CHARGES @ATOM 1 S1 4.9728 1.0512 -3.3848 S 1 noname 0.0438 2 O1 6.2502 1.7294 -2.6751 O.2 1 noname -0.1925 3 O2 5.2479 -0.5237 -3.5700 O.2 1 noname -0.1925 4 O3 0.1692 3.2967 -1.7878 O.2 1 noname -0.2841 5 O4 0.9097 -1.1383 -1.1492 O.2 1 noname -0.2856 6 O5 1.2291 2.3096 -7.4179 O.3 1 noname -0.2652 7 O6 1.3656 5.0229 -6.7455 O.3 1 noname -0.2759 8 O7 -1.6793 6.2631 0.8646 O.2 1 noname -0.2772 9 N1 1.0543 1.1072 -1.7131 N.3 1 noname 0.0878 10 N2 -0.8575 4.1690 0.7182 N.3 1 noname -0.1316 11 C1 2.0742 1.0496 -2.7639 C.3 1 noname 0.0668 12 C2 3.5349 1.1991 -2.2090 C.3 1 noname 0.0776 13 C3 1.8328 2.0674 -3.8218 C.2 1 noname -0.0495 14 C4 0.3707 2.1968 -1.2474 C.2 1 noname 0.0717 15 C5 0.6433 0.0622 -0.9411 C.2 1 noname 0.0660 16 C6 -0.1820 1.9399 -0.0255 C.2 1 noname 0.0504 17 C7 -0.1018 0.5631 0.1301 C.2 1 noname 0.0355 18 C8 1.4292 1.7004 -5.1149 C.2 1 noname -0.0130 19 C9 -0.7519 2.8118 0.9304 C.2 1 noname 0.0326 20 C10 2.0623 3.4440 -3.5566 C.2 1 noname -0.0541 21 C11 4.8682 1.8299 -5.0563 C.3 1 noname 0.0460 22 C12 -0.7060 -0.0661 1.2204 C.2 1 noname -0.0059 23 C13 1.3303 2.6908 -6.1243 C.2 1 noname 0.0262 24 C14 -1.2246 2.1787 2.0987 C.2 1 noname -0.0072 25 C15 1.7704 4.4371 -4.4842 C.2 1 noname -0.0212 26 C16 -1.2833 0.7794 2.2019 C.2 1 noname -0.0237 27 C17 1.4401 4.0605 -5.7943 C.2 1 noname 0.0244 28 C18 -1.8506 5.0409 1.0807 C.2 1 noname 0.1279 29 C19 -0.1550 2.1408 -7.7265 C.3 1 noname 0.0507 30 C20 -3.1328 4.6455 1.6946 C.3 1 noname 0.0098 31 C21 -0.3225 1.7184 -9.1816 C.3 1 noname -0.0410 32 H1 2.0223 0.0493 -3.2024 H 1 noname 0.0541 33 H2 3.6334 2.1274 -1.6520 H 1 noname 0.0483 34 H3 3.6783 0.4423 -1.4449 H 1 noname 0.0483 35 H4 1.3120 0.7042 -5.3735 H 1 noname 0.0654 36 H5 2.3828 3.7419 -2.6293 H 1 noname 0.0627 37 H6 3.8656 1.7608 -5.4251 H 1 noname 0.0426 38 H7 5.1585 2.8783 -4.9876 H 1 noname 0.0426 39 H8 5.5415 1.3121 -5.7395 H 1 noname 0.0426 40 H9 -0.7170 -1.0911 1.2965 H 1 noname 0.0630 41 H10 -1.5552 2.7902 2.8504 H 1 noname 0.0639 42 H11 1.8580 5.4170 -4.2166 H 1 noname 0.0651 43 H12 -1.7518 0.3435 2.9886 H 1 noname 0.0623 44 H13 -0.1371 4.5706 0.2098 H 1 noname 0.1371 45 H14 -0.6821 3.0798 -7.5578 H 1 noname 0.0569 46 H15 -0.5856 1.3992 -7.0536 H 1 noname 0.0569 47 H16 1.4627 5.9038 -6.3273 H 1 noname 0.2183 48 H17 -3.6599 3.9633 1.0276 H 1 noname 0.0324 49 H18 -3.7434 5.5325 1.8637 H 1 noname 0.0324 50 H19 -2.9423 4.1488 2.6459 H 1 noname 0.0324 51 H20 -1.3822 1.5931 -9.4039 H 1 noname 0.0254 52 H21 0.0972 2.4849 -9.8330 H 1 noname 0.0254 53 H22 0.1977 0.7752 -9.3483 H 1 noname 0.0254 @BOND 1 1 2 2 2 1 3 2 3 1 12 1 4 1 21 1 5 4 14 2 6 5 15 2 7 6 23 1 8 6 29 1 9 7 27 1 10 7 47 1 11 8 28 2 12 9 11 1 13 9 14 1 14 9 15 1 15 10 19 1 16 10 28 1 17 10 44 1 18 11 12 1 19 11 13 1 20 11 32 1 21 12 33 1 22 12 34 1 23 13 18 2 24 13 20 1 25 14 16 1 26 15 17 1 27 16 17 2 28 16 19 1 29 17 22 1 30 18 23 1 31 18 35 1 32 19 24 2 33 20 25 2 34 20 36 1 35 21 37 1 36 21 38 1 37 21 39 1 38 22 26 2 39 22 40 1 40 23 27 2 41 24 26 1 42 24 41 1 43 25 27 1 44 25 42 1 45 26 43 1 46 28 30 1 47 29 31 1 48 29 45 1 49 29 46 1 50 30 48 1 51 30 49 1 52 30 50 1 53 31 51 1 54 31 52 1 55 31 53 1 @SUBSTRUCTURE 1 noname 1