@MOLECULE n-({4-[bis(2-chloroethyl)amino]phenyl}acetyl)-l-phenylalanine 52 53 0 0 0 SMALL GASTEIGER @ATOM 1 CL 5.9609 1.5105 -0.1035 Cl 1 UNL1111111111 -0.1657 2 CL 3.2676 -2.8655 -0.2013 Cl 1 UNL1111111111 -0.1718 3 O -3.3235 2.0590 1.4979 O.2 1 UNL1111111111 -0.5343 4 O -5.5141 -0.2398 -1.8368 O.3 1 UNL1111111111 -0.5675 5 OXT -6.7269 -0.2234 0.0358 O.2 1 UNL1111111111 -0.4838 6 N 3.0756 0.3605 -0.4098 N.pl3 1 UNL1111111111 -0.4426 7 N -3.4888 0.8924 -0.4336 N.am 1 UNL1111111111 -0.5980 8 CA -4.2754 -0.1628 0.1870 C.3 1 UNL1111111111 0.0392 9 CB -3.6329 -1.5543 0.0144 C.3 1 UNL1111111111 -0.3239 10 C 1.8023 0.9248 -0.3876 C.ar 1 UNL1111111111 0.2673 11 C -0.6956 2.2193 -0.3970 C.ar 1 UNL1111111111 -0.0987 12 C -2.0403 2.8717 -0.3725 C.3 1 UNL1111111111 -0.3513 13 C 3.8232 0.1839 0.8402 C.3 1 UNL1111111111 -0.0855 14 C 3.4724 -0.5162 -1.5112 C.3 1 UNL1111111111 -0.0828 15 CG -2.2349 -1.6636 0.5456 C.ar 1 UNL1111111111 0.0189 16 C -2.9935 1.9328 0.3384 C.2 0 ACE0 0.6081 17 C 1.3290 1.5863 0.7670 C.ar 1 UNL1 -0.2955 18 C 0.9953 0.9272 -1.5458 C.ar 1 UNL1 -0.2988 19 C 0.0971 2.2214 0.7528 C.ar 1 UNL1 -0.0619 20 C -0.2341 1.5711 -1.5417 C.ar 1 UNL1 -0.0793 21 C -5.6480 -0.2000 -0.4857 C.2 1 UNL1 0.6049 22 C 4.6573 1.4377 1.1079 C.3 1 UNL1 -0.1941 23 C 2.7060 -1.8373 -1.5417 C.3 1 UNL1 -0.2181 24 CD1 -1.3690 -2.5780 -0.0631 C.ar 1 UNL1 -0.1846 25 CD2 -1.7920 -0.9267 1.6439 C.ar 1 UNL1 -0.1655 26 CE1 -0.0834 -2.7668 0.4355 C.ar 1 UNL1 -0.1473 27 CE2 -0.4960 -1.1007 2.1261 C.ar 1 UNL1 -0.1327 28 CZ 0.3584 -2.0250 1.5295 C.ar 1 UNL1 -0.1607 29 HA -4.4329 0.0692 1.2856 H 1 UNL1 0.2081 30 HB1 -4.2669 -2.3126 0.5297 H 1 UNL1 0.1737 31 HB2 -3.6540 -1.8363 -1.0625 H 1 UNL1 0.1686 32 H -2.4001 3.1328 -1.3871 H 1 UNL1 0.1690 33 H -2.0065 3.8385 0.1803 H 1 UNL1 0.1876 34 H 3.1407 -0.0207 1.7004 H 1 UNL1 0.1550 35 H 4.4886 -0.7112 0.7843 H 1 UNL1 0.1688 36 H 3.3241 0.0305 -2.4773 H 1 UNL1 0.1623 37 H 4.5756 -0.6943 -1.4579 H 1 UNL1 0.1727 38 H -3.1462 0.7120 -1.3657 H 1 UNL1 0.3230 39 H 1.9161 1.6068 1.6789 H 1 UNL1 0.1588 40 H 1.3262 0.4403 -2.4565 H 1 UNL1 0.1569 41 H -0.2638 2.7206 1.6553 H 1 UNL1 0.1623 42 H -0.8399 1.5648 -2.4478 H 1 UNL1 0.1458 43 H 5.1418 1.4178 2.0954 H 1 UNL1 0.1547 44 H 4.0767 2.3688 0.9919 H 1 UNL1 0.1703 45 H 2.8823 -2.4052 -2.4682 H 1 UNL1 0.1608 46 H 1.6185 -1.7028 -1.3911 H 1 UNL1 0.1756 47 HD1 -1.7013 -3.1564 -0.9222 H 1 UNL1 0.1495 48 HD2 -2.4490 -0.2043 2.1321 H 1 UNL1 0.1722 49 HE1 0.5684 -3.5098 -0.0199 H 1 UNL1 0.1519 50 HE2 -0.1548 -0.5131 2.9766 H 1 UNL1 0.1503 51 HZ 1.3618 -2.1743 1.9211 H 1 UNL1 0.1522 52 H -6.3751 -0.2398 -2.3217 H 1 UNL1 0.3558 @BOND 1 1 22 1 2 2 23 1 3 3 16 2 4 4 21 1 5 4 52 1 6 5 21 2 7 6 10 1 8 6 13 1 9 6 14 1 10 7 8 1 11 7 16 am 12 7 38 1 13 8 9 1 14 8 21 1 15 8 29 1 16 9 15 1 17 9 30 1 18 9 31 1 19 10 17 ar 20 10 18 ar 21 11 12 1 22 11 19 ar 23 11 20 ar 24 12 16 1 25 12 32 1 26 12 33 1 27 13 22 1 28 13 34 1 29 13 35 1 30 14 23 1 31 14 36 1 32 14 37 1 33 15 24 ar 34 15 25 ar 35 17 19 ar 36 17 39 1 37 18 20 ar 38 18 40 1 39 19 41 1 40 20 42 1 41 22 43 1 42 22 44 1 43 23 45 1 44 23 46 1 45 24 26 ar 46 24 47 1 47 25 27 ar 48 25 48 1 49 26 28 ar 50 26 49 1 51 27 28 ar 52 27 50 1 53 28 51 1