@MOLECULE (e)-ethyl caffeate 27 27 0 0 0 SMALL USER_CHARGES @ATOM 1 O -3.7542 0.4184 -0.1777 O.3 1 UNL11111111 -0.4273 2 O 4.2788 -1.5760 -0.3747 O.3 1 UNL11111111 -0.4443 3 O 4.9369 1.0534 -0.0853 O.3 1 UNL11111111 -0.4866 4 O -3.0814 -1.6487 0.3830 O.2 1 UNL11111111 -0.5186 5 C 0.9872 -0.1550 0.1719 C.ar 1 UNL11111111 -0.0366 6 C 2.0117 -1.0848 -0.0626 C.ar 1 UNL11111111 -0.1879 7 C 1.2883 1.1995 0.3283 C.ar 1 UNL11111111 -0.1276 8 C 3.3247 -0.6400 -0.1476 C.ar 1 UNL11111111 0.1983 9 C 3.6172 0.7311 0.0074 C.ar 1 UNL11111111 0.1529 10 C -0.3843 -0.6470 0.2653 C.2 1 UNL11111111 -0.0284 11 C 2.6069 1.6517 0.2465 C.ar 1 UNL11111111 -0.2413 12 C -1.4653 0.0751 -0.0636 C.2 1 UNL11111111 -0.2915 13 C -5.1165 -0.0242 -0.0680 C.3 1 UNL11111111 0.0070 14 C -2.8030 -0.5133 0.0791 C.2 1 UNL11111111 0.6033 15 C -5.9343 1.2241 -0.3566 C.3 1 UNL11111111 -0.4630 16 H 1.7958 -2.1465 -0.1839 H 1 UNL11111111 0.1837 17 H 0.4910 1.9161 0.5253 H 1 UNL11111111 0.1626 18 H -0.4940 -1.6811 0.6274 H 1 UNL11111111 0.1766 19 H 2.8328 2.7067 0.3715 H 1 UNL11111111 0.1618 20 H -1.4251 1.0940 -0.4449 H 1 UNL11111111 0.1829 21 H -5.2812 -0.8290 -0.8058 H 1 UNL11111111 0.1342 22 H -5.2774 -0.4211 0.9499 H 1 UNL11111111 0.1348 23 H -7.0083 1.0120 -0.3106 H 1 UNL11111111 0.1542 24 H -5.7139 2.0215 0.3650 H 1 UNL11111111 0.1587 25 H -5.7094 1.6254 -1.3539 H 1 UNL11111111 0.1596 26 H 5.1798 -1.1588 -0.4338 H 1 UNL11111111 0.3418 27 H 5.0814 2.0293 -0.0301 H 1 UNL11111111 0.3403 @BOND 1 25 15 1 2 21 13 1 3 20 12 1 4 26 2 1 5 2 8 1 6 15 23 1 7 15 13 1 8 15 24 1 9 16 6 1 10 1 13 1 11 1 14 1 12 8 6 ar 13 8 9 ar 14 3 27 1 15 3 9 1 16 13 22 1 17 12 14 1 18 12 10 2 19 6 5 ar 20 9 11 ar 21 14 4 2 22 5 10 1 23 5 7 ar 24 11 7 ar 25 11 19 1 26 10 18 1 27 7 17 1