@MOLECULE aspartylphenylalanine 36 36 0 0 0 SMALL GASTEIGER @ATOM 1 O -0.1382 0.5630 2.0708 O.2 1 ASP1111111111 -0.5379 2 O 1.0869 -2.9629 -0.8367 O.3 2 PHE2222222222 -0.5556 3 OXT 0.5454 -3.7935 1.1626 O.2 2 PHE2222222222 -0.4816 4 OD1 4.5394 0.9880 -0.7661 O.3 1 ASP1111111111 -0.5471 5 OD2 2.5447 0.4251 -1.5784 O.2 1 ASP1111111111 -0.5428 6 N 0.4165 -0.5042 0.1461 N.am 2 PHE2222222222 -0.5906 7 N 0.8680 2.9837 1.3613 N.3 1 ASP1111111111 -0.6154 8 CA -0.4227 -1.6588 0.4383 C.3 2 PHE2222222222 0.0393 9 CB -1.5910 -1.7770 -0.5690 C.3 2 PHE2222222222 -0.3164 10 CA 1.1850 1.8278 0.5100 C.3 1 ASP1111111111 -0.0068 11 CG -2.3763 -0.5009 -0.5735 C.ar 2 PHE2222222222 0.0133 12 C 0.4265 0.5753 0.9960 C.2 1 ASP1111111111 0.5225 13 CB 2.7042 1.5858 0.5574 C.3 1 ASP1111111111 -0.3653 14 C 0.4329 -2.9193 0.3495 C.2 2 PHE2222222222 0.6020 15 CD1 -3.2437 -0.2081 0.4812 C.ar 2 PHE2222222222 -0.1586 16 CD2 -2.2087 0.4179 -1.6112 C.ar 2 PHE2222222222 -0.1727 17 CE1 -3.9259 1.0057 0.5037 C.ar 2 PHE2222222222 -0.1352 18 CE2 -2.8940 1.6307 -1.5860 C.ar 2 PHE2222222222 -0.1465 19 CG 3.1883 0.9383 -0.6960 C.2 1 ASP1111111111 0.6603 20 CZ -3.7494 1.9277 -0.5270 C.ar 2 PHE2222222222 -0.1618 21 HA -0.8310 -1.5755 1.4924 H 2 PHE2222222222 0.2062 22 HB1 -2.2369 -2.6375 -0.2968 H 2 PHE2222222222 0.1676 23 HB2 -1.1998 -2.0102 -1.5826 H 2 PHE2222222222 0.1722 24 HA 0.8665 2.0707 -0.5421 H 1 ASP1111111111 0.1764 25 H 0.8820 -0.4757 -0.7596 H 2 PHE2222222222 0.3516 26 HB1 2.9965 0.9818 1.4452 H 1 ASP1111111111 0.1966 27 HB2 3.2287 2.5653 0.7099 H 1 ASP1111111111 0.2179 28 HD1 -3.3773 -0.9201 1.2939 H 2 PHE2222222222 0.1574 29 HD2 -1.5392 0.1920 -2.4391 H 2 PHE2222222222 0.1547 30 H1 0.9826 2.7666 2.3445 H 1 ASP1111111111 0.2677 31 H2 -0.0838 3.2951 1.2233 H 1 ASP1111111111 0.2613 32 HE1 -4.5949 1.2362 1.3310 H 2 PHE2222222222 0.1510 33 HE2 -2.7607 2.3461 -2.3950 H 2 PHE2222222222 0.1493 34 HZ -4.2815 2.8762 -0.5051 H 2 PHE2222222222 0.1503 35 H 1.6775 -3.7495 -0.9401 H 2 PHE2222222222 0.3568 36 HD1 4.9107 0.5612 -1.5800 H 1 ASP1111111111 0.3598 @BOND 1 1 12 2 2 2 14 1 3 2 35 1 4 3 14 2 5 4 19 1 6 4 36 1 7 5 19 2 8 6 8 1 9 6 12 am 10 6 25 1 11 7 10 1 12 7 30 1 13 7 31 1 14 8 9 1 15 8 14 1 16 8 21 1 17 9 11 1 18 9 22 1 19 9 23 1 20 10 12 1 21 10 13 1 22 10 24 1 23 11 15 ar 24 11 16 ar 25 13 19 1 26 13 26 1 27 13 27 1 28 15 17 ar 29 15 28 1 30 16 18 ar 31 16 29 1 32 17 20 ar 33 17 32 1 34 18 20 ar 35 18 33 1 36 20 34 1