@MOLECULE 50078832 30 30 1 SMALL USER_CHARGES @ATOM 1 S1 1.1078 4.5500 -2.5468 S.3 1 noname -0.0299 2 C1 2.2201 3.6301 -1.5931 C.2 1 noname 0.1298 3 C2 -0.3537 3.5566 -2.8887 C.3 1 noname 0.0008 4 O1 1.7950 2.7596 -0.8032 O.2 1 noname -0.2819 5 C3 3.6554 3.8705 -1.7110 C.3 1 noname 0.0445 6 C4 -1.3375 4.3701 -3.7321 C.3 1 noname -0.0439 7 C5 4.3503 3.5564 -0.3458 C.3 1 noname 0.0327 8 C6 4.1931 3.1912 -3.0155 C.3 1 noname 0.0327 9 C7 -2.5798 3.5257 -4.0228 C.3 1 noname -0.0553 10 C8 5.8167 3.0731 -0.5278 C.2 1 noname 0.0795 11 C9 5.0378 1.9202 -2.7235 C.2 1 noname 0.0795 12 C10 -3.5635 4.3393 -4.8662 C.3 1 noname -0.0653 13 O2 6.7551 3.5059 0.1754 O.2 1 noname -0.2894 14 N1 6.0274 2.0528 -1.6043 N.3 1 noname 0.0744 15 O3 4.9023 0.8622 -3.3752 O.2 1 noname -0.2894 16 H1 -0.0826 2.7218 -3.5351 H 1 noname 0.0384 17 H2 -0.8941 3.3735 -1.9599 H 1 noname 0.0384 18 H3 3.8303 4.9353 -1.8649 H 1 noname 0.0402 19 H4 -1.6634 5.2074 -3.1151 H 1 noname 0.0275 20 H5 -0.8519 4.5557 -4.6902 H 1 noname 0.0275 21 H6 4.4092 4.5027 0.1919 H 1 noname 0.0369 22 H7 3.8074 2.7163 0.0873 H 1 noname 0.0369 23 H8 3.3161 2.8483 -3.5645 H 1 noname 0.0369 24 H9 4.8767 3.9068 -3.4724 H 1 noname 0.0369 25 H10 -2.2539 2.6884 -4.6398 H 1 noname 0.0264 26 H11 -3.0653 3.3401 -3.0647 H 1 noname 0.0264 27 H12 -4.2337 4.8935 -4.2091 H 1 noname 0.0230 28 H13 -3.0117 5.0378 -5.4952 H 1 noname 0.0230 29 H14 -4.1461 3.6661 -5.4952 H 1 noname 0.0230 30 H15 6.8391 1.4524 -1.5754 H 1 noname 0.1400 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 9 12 1 12 10 13 2 13 10 14 1 14 11 15 2 15 11 14 1 16 3 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 6 20 1 21 7 21 1 22 7 22 1 23 8 23 1 24 8 24 1 25 9 25 1 26 9 26 1 27 12 27 1 28 12 28 1 29 12 29 1 30 14 30 1 @SUBSTRUCTURE 1 noname 1