@MOLECULE benzoylphenylalanine 35 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.9405 -1.9399 0.4500 O.3 1 PHE111111111 -0.5552 2 OXT -2.7988 -2.2959 -1.4368 O.2 1 PHE111111111 -0.4946 3 O 0.0690 -0.7293 1.9857 O.2 0 UNK0 -0.4996 4 N -0.6295 -0.9785 -0.1548 N.am 1 PHE1 -0.6029 5 CA -2.0025 -0.6272 0.1808 C.3 1 PHE1 0.0392 6 CB -2.4297 0.7225 -0.4495 C.3 1 PHE1 -0.3228 7 CG -1.3686 1.7582 -0.2341 C.ar 1 PHE1 0.0133 8 C -2.9060 -1.7121 -0.3934 C.2 1 PHE1 0.6078 9 CD1 -1.0590 2.1927 1.0570 C.ar 1 PHE1 -0.1546 10 CD2 -0.6614 2.2663 -1.3257 C.ar 1 PHE1 -0.1785 11 C 0.3567 -0.8899 0.8202 C.2 0 UNK0 0.5905 12 C 1.7466 -1.0030 0.3042 C.ar 0 UNK0 -0.1302 13 CE1 -0.0366 3.1173 1.2540 C.ar 1 PHE1 -0.1323 14 CE2 0.3591 3.1932 -1.1247 C.ar 1 PHE1 -0.1488 15 CZ 0.6759 3.6162 0.1645 C.ar 1 PHE1 -0.1632 16 C 2.4447 -2.2007 0.4290 C.ar 0 UNK0 -0.0998 17 C 2.3419 0.1220 -0.2644 C.ar 0 UNK0 -0.1233 18 C 3.7586 -2.2734 -0.0309 C.ar 0 UNK0 -0.1550 19 C 3.6555 0.0435 -0.7193 C.ar 0 UNK0 -0.1537 20 C 4.3612 -1.1542 -0.6036 C.ar 0 UNK0 -0.1209 21 HA -2.1177 -0.5798 1.3063 H 1 PHE1 0.2111 22 HB1 -3.3903 1.0514 0.0012 H 1 PHE1 0.1708 23 HB2 -2.6427 0.5929 -1.5314 H 1 PHE1 0.1632 24 H -0.4011 -1.0616 -1.1354 H 1 PHE1 0.3268 25 HD1 -1.6002 1.7928 1.9140 H 1 PHE1 0.1632 26 HD2 -0.9018 1.9393 -2.3351 H 1 PHE1 0.1524 27 HE1 0.2113 3.4436 2.2629 H 1 PHE1 0.1536 28 HE2 0.9086 3.5880 -1.9770 H 1 PHE1 0.1490 29 HZ 1.4766 4.3358 0.3213 H 1 PHE1 0.1515 30 H 1.9701 -3.0694 0.8862 H 0 UNK0 0.1635 31 H 1.7854 1.0587 -0.3434 H 0 UNK0 0.1667 32 H 4.3147 -3.2043 0.0611 H 0 UNK0 0.1538 33 H 4.1300 0.9174 -1.1618 H 0 UNK0 0.1540 34 H -4.5668 -2.6395 0.1392 H 1 PHE1 0.3568 35 H 5.3881 -1.2136 -0.9604 H 0 UNK0 0.1485 @BOND 1 1 8 1 2 1 34 1 3 2 8 2 4 3 11 2 5 4 5 1 6 4 11 am 7 4 24 1 8 5 6 1 9 5 8 1 10 5 21 1 11 6 7 1 12 6 22 1 13 6 23 1 14 7 9 ar 15 7 10 ar 16 9 13 ar 17 9 25 1 18 10 14 ar 19 10 26 1 20 11 12 1 21 12 16 ar 22 12 17 ar 23 13 15 ar 24 13 27 1 25 14 15 ar 26 14 28 1 27 15 29 1 28 16 18 ar 29 16 30 1 30 17 19 ar 31 17 31 1 32 18 20 ar 33 18 32 1 34 19 20 ar 35 19 33 1 36 20 35 1