@MOLECULE 101324722 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 1.9685 1.0922 -0.6357 O.3 1 noname -0.2638 2 O2 -1.9621 0.9071 -0.3815 O.2 1 noname -0.2938 3 C1 1.2900 2.3778 -0.5449 C.3 1 noname 0.0896 4 C2 -0.0975 2.4257 0.1498 C.3 1 noname 0.0414 5 C3 0.0892 -0.0645 0.4250 C.2 1 noname 0.0066 6 C4 1.4691 -0.0024 0.0492 C.2 1 noname 0.0281 7 C5 -0.7881 1.0562 0.0208 C.2 1 noname 0.1067 8 C6 -0.4845 -1.2603 0.9610 C.2 1 noname -0.0164 9 C7 2.2298 3.3331 0.1926 C.2 1 noname -0.0696 10 C8 0.3609 -2.4043 1.0802 C.2 1 noname -0.0574 11 C9 2.3154 -1.1405 0.2006 C.2 1 noname -0.0203 12 C10 1.7408 -2.3447 0.7051 C.2 1 noname -0.0379 13 C11 3.4321 3.6019 -0.3086 C.2 1 noname -0.0786 14 C12 -0.1908 -3.6550 1.5930 C.3 1 noname -0.0032 15 C13 4.3108 4.4949 0.3809 C.3 1 noname -0.0469 16 H1 1.2047 2.7864 -1.5530 H 1 noname 0.0658 17 H2 -0.7145 3.1897 -0.3232 H 1 noname 0.0380 18 H3 0.1038 2.5995 1.2069 H 1 noname 0.0380 19 H4 -1.4627 -1.2943 1.2478 H 1 noname 0.0633 20 H5 1.9432 3.7512 1.0429 H 1 noname 0.0599 21 H6 3.3043 -1.0945 -0.0452 H 1 noname 0.0650 22 H7 2.3229 -3.1769 0.8000 H 1 noname 0.0626 23 H8 3.7187 3.1837 -1.1589 H 1 noname 0.0570 24 H9 -1.0020 -3.9869 0.9450 H 1 noname 0.0279 25 H10 -0.5728 -3.4971 2.6016 H 1 noname 0.0279 26 H11 0.5905 -4.4147 1.6152 H 1 noname 0.0279 27 H12 4.5461 5.3423 -0.2631 H 1 noname 0.0273 28 H13 3.8259 4.8525 1.2892 H 1 noname 0.0273 29 H14 5.2300 3.9707 0.6419 H 1 noname 0.0273 @BOND 1 1 3 1 2 1 6 1 3 2 7 2 4 3 4 1 5 3 9 1 6 3 16 1 7 4 7 1 8 4 17 1 9 4 18 1 10 5 6 2 11 5 7 1 12 5 8 1 13 6 11 1 14 8 10 2 15 8 19 1 16 9 13 2 17 9 20 1 18 10 12 1 19 10 14 1 20 11 12 2 21 11 21 1 22 12 22 1 23 13 15 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 15 28 1 30 15 29 1 @SUBSTRUCTURE 1 noname 1