@MOLECULE 50315452 33 36 1 SMALL USER_CHARGES @ATOM 1 O1 1.9528 -1.4562 0.0262 O.2 1 noname -0.2792 2 C1 1.3515 -0.3762 -0.1590 C.2 1 noname 0.1082 3 C2 0.2203 0.2207 0.5237 C.2 1 noname 0.0287 4 C3 1.5588 0.6778 -1.1201 C.2 1 noname 0.0599 5 C4 -0.5045 -0.2577 1.6509 C.2 1 noname 0.0574 6 C5 -0.1237 1.4243 -0.1262 C.2 1 noname 0.0608 7 O2 0.6918 1.6989 -1.1504 O.3 1 noname -0.1810 8 C6 2.6321 0.6636 -1.9131 C.2 1 noname 0.0277 9 O3 -0.1620 -1.3994 2.2849 O.3 1 noname -0.2747 10 C7 -1.6148 0.5361 2.0755 C.2 1 noname 0.0003 11 C8 -1.2271 2.2235 0.2825 C.2 1 noname 0.0030 12 C9 3.1188 1.7114 -2.6786 C.2 1 noname -0.0212 13 C10 -1.9718 1.7487 1.4017 C.2 1 noname 0.0353 14 C11 4.2110 1.6447 -3.5253 C.2 1 noname -0.0264 15 C12 2.8036 3.0789 -2.5671 C.2 1 noname -0.0966 16 O4 -3.0360 2.4570 1.8357 O.3 1 noname -0.2805 17 C13 4.4893 2.9760 -3.9250 C.2 1 noname -0.0863 18 C14 5.0514 0.5539 -3.8896 C.2 1 noname -0.0378 19 N1 3.6297 3.8140 -3.3356 N.3 1 noname -0.0703 20 C15 5.6260 3.3114 -4.7114 C.2 1 noname -0.0437 21 C16 6.1865 0.8818 -4.6830 C.2 1 noname -0.0537 22 C17 6.4803 2.2246 -5.0574 C.2 1 noname -0.0511 23 H1 3.1590 -0.2903 -1.9378 H 1 noname 0.0658 24 H2 -0.2030 -1.2628 3.2342 H 1 noname 0.2182 25 H3 -2.2030 0.2092 2.9329 H 1 noname 0.0677 26 H4 -1.4874 3.1479 -0.2330 H 1 noname 0.0678 27 H5 2.0132 3.5170 -1.9577 H 1 noname 0.0795 28 H6 -3.0460 2.4636 2.7957 H 1 noname 0.2181 29 H7 4.8390 -0.4694 -3.5800 H 1 noname 0.0629 30 H8 3.6084 4.8173 -3.4497 H 1 noname 0.1522 31 H9 5.8290 4.3343 -5.0283 H 1 noname 0.0642 32 H10 6.8494 0.0821 -5.0133 H 1 noname 0.0622 33 H11 7.3876 2.4270 -5.6265 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 10 13 2 14 11 13 1 15 12 14 1 16 12 15 2 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 17 20 1 22 17 19 1 23 18 21 2 24 20 22 2 25 21 22 1 26 8 23 1 27 9 24 1 28 10 25 1 29 11 26 1 30 15 27 1 31 16 28 1 32 18 29 1 33 19 30 1 34 20 31 1 35 21 32 1 36 22 33 1 @SUBSTRUCTURE 1 noname 1