@MOLECULE isovalerylglutamic acid 33 32 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1342 -1.0659 -1.4616 O.2 1 UNL1111111111 -0.5318 2 O 1.8580 -3.1328 -0.3504 O.3 1 UNL1111111111 -0.5416 3 OXT 1.4241 -2.1327 1.6005 O.2 1 UNL1111111111 -0.5143 4 OE1 2.7421 2.8420 0.7138 O.3 1 UNL1111111111 -0.5684 5 OE2 3.3812 1.7971 -1.1481 O.2 1 UNL1111111111 -0.5019 6 N -0.7778 -0.9172 0.3315 N.am 1 UNL1111111111 -0.6266 7 CA 0.3936 -1.2850 -0.4550 C.3 1 UNL1111111111 0.0301 8 C -3.4014 1.1310 0.5620 C.3 1 UNL1111111111 -0.0388 9 C -3.1604 -0.3920 0.6124 C.3 1 UNL1111111111 -0.3827 10 CB 1.2361 -0.0687 -0.8870 C.3 1 UNL1111111111 -0.2888 11 C -2.0192 -0.8065 -0.2829 C.2 0 ACE0 0.6126 12 CG 1.6733 0.8073 0.2859 C.3 1 UNL1 -0.3526 13 C -3.7826 1.5724 -0.8527 C.3 1 UNL1 -0.4625 14 C -2.1755 1.9074 1.0532 C.3 1 UNL1 -0.4620 15 C 1.2532 -2.1968 0.4118 C.2 1 UNL1 0.6113 16 CD 2.6806 1.8120 -0.1719 C.2 1 UNL1 0.6479 17 HA 0.0580 -1.8422 -1.3857 H 1 UNL1 0.2115 18 H -4.2590 1.3555 1.2469 H 1 UNL1 0.1349 19 H -3.0048 -0.7187 1.6578 H 1 UNL1 0.1604 20 H -4.0779 -0.9194 0.2674 H 1 UNL1 0.1803 21 HB1 2.1231 -0.4195 -1.4621 H 1 UNL1 0.1823 22 HB2 0.6460 0.5329 -1.6125 H 1 UNL1 0.1738 23 H -0.6256 -0.6619 1.2958 H 1 UNL1 0.3251 24 HG1 2.1162 0.1983 1.1099 H 1 UNL1 0.1968 25 HG2 0.8021 1.3192 0.7522 H 1 UNL1 0.1832 26 H -3.9417 2.6542 -0.9070 H 1 UNL1 0.1461 27 H -4.7026 1.0833 -1.1931 H 1 UNL1 0.1501 28 H -3.0032 1.3152 -1.5834 H 1 UNL1 0.1647 29 H -2.3974 2.9789 1.1327 H 1 UNL1 0.1515 30 H -1.8493 1.5705 2.0420 H 1 UNL1 0.1415 31 H -1.3318 1.8096 0.3601 H 1 UNL1 0.1508 32 H 2.4448 -3.7490 0.1582 H 1 UNL1 0.3594 33 HE1 3.4076 3.5330 0.4767 H 1 UNL1 0.3574 @BOND 1 1 11 2 2 2 15 1 3 2 32 1 4 3 15 2 5 4 16 1 6 4 33 1 7 5 16 2 8 6 7 1 9 6 11 am 10 6 23 1 11 7 10 1 12 7 15 1 13 7 17 1 14 8 9 1 15 8 13 1 16 8 14 1 17 8 18 1 18 9 11 1 19 9 19 1 20 9 20 1 21 10 12 1 22 10 21 1 23 10 22 1 24 12 16 1 25 12 24 1 26 12 25 1 27 13 26 1 28 13 27 1 29 13 28 1 30 14 29 1 31 14 30 1 32 14 31 1