@MOLECULE 14-ethyl-12-oxo-BLAHe-11-carboxylic acid 30 32 0 0 0 SMALL USER_CHARGES @ATOM 1 C -3.6885 0.5853 -0.0368 C.2 1 UNL11111111 0.6768 2 O -4.6141 -0.1926 0.0730 O.2 1 UNL11111111 -0.5734 3 C -2.2790 0.2214 -0.0559 C.3 1 UNL11111111 -0.4154 4 C -1.9864 -1.1075 -0.2254 C.3 1 UNL11111111 0.1810 5 N -0.7079 -1.5794 -0.3201 N.4 1 UNL11111111 -0.3137 6 C -1.2258 1.2112 0.1173 C.2 1 UNL11111111 0.5107 7 O -1.4063 2.3832 0.3499 O.2 1 UNL11111111 -0.4316 8 C 0.1508 0.6627 0.0129 C.3 1 UNL11111111 -0.2311 9 C 0.3885 -0.7075 -0.1860 C.3 1 UNL11111111 0.2211 10 C 1.7134 -1.2187 -0.2658 C.3 1 UNL11111111 -0.3165 11 C 1.2119 1.5885 0.1372 C.3 1 UNL11111111 -0.0773 12 C 2.7208 -0.3003 -0.1418 C.3 1 UNL11111111 0.2094 13 C 2.4793 1.0850 0.0577 C.3 1 UNL11111111 0.0599 14 O 3.6730 1.7612 0.1519 O.3 1 UNL11111111 -0.3174 15 O 4.0633 -0.5427 -0.1802 O.3 1 UNL11111111 -0.3349 16 C 4.6929 0.7515 0.0056 C.3 1 UNL11111111 0.1561 17 C -0.5100 -3.0395 -0.4086 C.3 1 UNL11111111 -0.0608 18 C -0.2517 -3.6414 0.9720 C.3 1 UNL11111111 -0.4691 19 O -3.9213 1.9058 -0.1937 O.3 1 UNL11111111 -0.4803 20 H -2.8005 -1.8527 -0.3114 H 1 UNL11111111 0.1893 21 H 1.9289 -2.2699 -0.4144 H 1 UNL11111111 0.1849 22 H 0.9977 2.6510 0.2922 H 1 UNL11111111 0.2076 23 H 5.2644 0.9747 -0.9060 H 1 UNL11111111 0.1441 24 H 5.2664 0.7088 0.9420 H 1 UNL11111111 0.1440 25 H -1.4121 -3.5036 -0.8733 H 1 UNL11111111 0.1526 26 H 0.3305 -3.2583 -1.1079 H 1 UNL11111111 0.1555 27 H 0.6301 -3.1986 1.4555 H 1 UNL11111111 0.1660 28 H -1.0989 -3.4829 1.6526 H 1 UNL11111111 0.1648 29 H -0.0801 -4.7225 0.9065 H 1 UNL11111111 0.1576 30 H -4.8907 2.1209 -0.1633 H 1 UNL11111111 0.3400 @BOND 1 26 17 1 2 23 16 1 3 25 17 1 4 21 10 1 5 17 5 1 6 17 18 1 7 5 4 1 8 5 9 1 9 20 4 1 10 10 9 1 11 10 12 1 12 4 3 1 13 19 30 1 14 19 1 1 15 9 8 1 16 15 12 1 17 15 16 1 18 12 13 1 19 3 1 1 20 3 6 1 21 1 2 2 22 16 14 1 23 16 24 1 24 8 6 1 25 8 11 1 26 13 11 1 27 13 14 1 28 6 7 2 29 11 22 1 30 29 18 1 31 18 27 1 32 18 28 1