@MOLECULE 71586795 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 -5.1632 -6.6046 3.7584 S 1 noname 0.0211 2 O1 -2.6184 -3.6068 -0.6400 O.3 1 noname -0.3813 3 O2 2.5210 -4.9598 -0.2479 O.2 1 noname -0.2977 4 O3 -3.0558 -6.3609 -0.3051 O.2 1 noname -0.2773 5 O4 -3.8984 -6.3753 2.6612 O.3 1 noname -0.1018 6 O5 5.3235 1.0223 -1.6510 O.2 1 noname -0.3012 7 O6 -4.7443 -5.9295 5.2500 O.3 1 noname -0.1167 8 O7 -5.4331 -8.1611 3.9383 O.2 1 noname -0.1286 9 O8 -6.4772 -5.8989 3.2075 O.2 1 noname -0.1286 10 C1 -0.6199 -2.7876 1.3969 C.3 1 noname -0.0287 11 C2 -0.8764 -4.2920 1.0242 C.3 1 noname 0.0135 12 C3 0.9080 -2.3871 1.6441 C.3 1 noname -0.0270 13 C4 1.6357 -2.6900 0.2555 C.3 1 noname 0.0299 14 C5 -2.4189 -4.2051 0.6406 C.3 1 noname 0.1312 15 C6 -1.8211 -2.4269 2.3062 C.3 1 noname -0.0463 16 C7 3.0398 -1.9817 -0.0567 C.3 1 noname -0.0007 17 C8 0.0540 -4.7276 -0.1551 C.3 1 noname 0.0152 18 C9 -3.0129 -3.2286 1.6879 C.3 1 noname -0.0160 19 C10 1.1361 -0.8939 2.0419 C.3 1 noname -0.0456 20 C11 1.5279 -4.2214 -0.0718 C.2 1 noname 0.1360 21 C12 -0.5212 -5.3164 2.1798 C.3 1 noname -0.0557 22 C13 3.1188 -0.6280 0.5811 C.2 1 noname -0.0338 23 C14 2.6132 -0.4104 1.9276 C.3 1 noname -0.0307 24 C15 3.2372 -1.9505 -1.6352 C.3 1 noname -0.0361 25 C16 -3.2919 -5.4962 0.5661 C.2 1 noname 0.1758 26 C17 4.2836 -2.7781 0.4221 C.3 1 noname -0.0551 27 C18 3.5539 -0.5740 -2.2945 C.3 1 noname 0.0110 28 C19 3.6372 0.4459 -0.0335 C.2 1 noname 0.0228 29 C20 4.2945 0.3819 -1.3455 C.2 1 noname 0.0936 30 C21 -4.3846 -5.6943 1.5140 C.3 1 noname 0.1338 31 H1 -0.8836 -2.1699 0.5109 H 1 noname 0.0312 32 H2 1.3328 -3.0102 2.4458 H 1 noname 0.0313 33 H3 0.9846 -2.1946 -0.4606 H 1 noname 0.0394 34 H4 -2.0247 -1.3586 2.2324 H 1 noname 0.0271 35 H5 -1.6302 -2.7827 3.3187 H 1 noname 0.0271 36 H6 -0.3859 -4.4113 -1.1009 H 1 noname 0.0353 37 H7 0.0532 -5.8122 -0.2639 H 1 noname 0.0353 38 H8 -3.6976 -2.5389 1.1943 H 1 noname 0.0301 39 H9 -3.5247 -3.7560 2.4929 H 1 noname 0.0301 40 H10 0.4963 -0.2542 1.4339 H 1 noname 0.0273 41 H11 0.7867 -0.7480 3.0640 H 1 noname 0.0273 42 H12 -0.7271 -6.3318 1.8412 H 1 noname 0.0237 43 H13 -1.1271 -5.0967 3.0589 H 1 noname 0.0237 44 H14 0.5347 -5.2253 2.4343 H 1 noname 0.0237 45 H15 2.6677 0.6511 2.1691 H 1 noname 0.0313 46 H16 3.1843 -1.0509 2.5997 H 1 noname 0.0313 47 H17 2.3667 -2.3935 -2.1190 H 1 noname 0.0280 48 H18 4.0779 -2.6172 -1.8274 H 1 noname 0.0280 49 H19 5.1883 -2.2251 0.1697 H 1 noname 0.0239 50 H20 4.3033 -3.7509 -0.0692 H 1 noname 0.0239 51 H21 4.2322 -2.9173 1.5020 H 1 noname 0.0239 52 H22 -3.5774 -3.5719 -0.8384 H 1 noname 0.2114 53 H23 2.6262 -0.1088 -2.6276 H 1 noname 0.0350 54 H24 4.1110 -0.6899 -3.2241 H 1 noname 0.0350 55 H25 3.5737 1.3240 0.4192 H 1 noname 0.0659 56 H26 -5.1695 -6.2875 1.0448 H 1 noname 0.0671 57 H27 -4.7887 -4.7262 1.8101 H 1 noname 0.0671 58 H28 -4.2418 -5.1009 5.1040 H 1 noname 0.2408 @BOND 1 1 5 1 2 1 7 1 3 1 8 2 4 1 9 2 5 14 2 1 6 2 52 1 7 3 20 2 8 4 25 2 9 5 30 1 10 6 29 2 11 7 58 1 12 10 11 1 13 10 12 1 14 10 15 1 15 10 31 1 16 11 14 1 17 11 17 1 18 11 21 1 19 12 13 1 20 12 19 1 21 12 32 1 22 13 16 1 23 13 20 1 24 13 33 1 25 14 18 1 26 14 25 1 27 15 18 1 28 15 34 1 29 15 35 1 30 16 22 1 31 16 24 1 32 16 26 1 33 17 20 1 34 17 36 1 35 17 37 1 36 18 38 1 37 18 39 1 38 19 23 1 39 19 40 1 40 19 41 1 41 21 42 1 42 21 43 1 43 21 44 1 44 22 23 1 45 22 28 2 46 23 45 1 47 23 46 1 48 24 27 1 49 24 47 1 50 24 48 1 51 25 30 1 52 26 49 1 53 26 50 1 54 26 51 1 55 27 29 1 56 27 53 1 57 27 54 1 58 28 29 1 59 28 55 1 60 30 56 1 61 30 57 1 @SUBSTRUCTURE 1 noname 1