@MOLECULE n-acetyl-4-[bis(2-chloroethyl)amino]-l-phenylalanine 42 42 0 0 0 SMALL GASTEIGER @ATOM 1 CL 2.4688 -3.9835 -0.0897 Cl 1 UNL11111111 -0.1537 2 CL 4.3848 2.9962 -0.9268 Cl 1 UNL11111111 -0.1760 3 O -5.3787 1.3382 -0.6309 O.3 1 UNL11111111 -0.5741 4 OXT -5.8382 -0.1587 0.9589 O.2 1 UNL11111111 -0.4771 5 O -1.6316 -1.6634 -0.6336 O.2 1 UNL11111111 -0.5316 6 N 2.6768 -0.0694 0.8750 N.pl3 1 UNL11111111 -0.4299 7 N -3.0850 -0.0024 -1.1538 N.am 1 UNL11111111 -0.6106 8 C -2.8482 1.3551 0.9392 C.3 1 UNL11111111 -0.3079 9 C -1.3751 1.1097 1.0043 C.ar 1 UNL11111111 -0.0426 10 CA -3.5177 0.1480 0.2306 C.3 1 UNL11111111 0.0409 11 C 1.3238 0.3704 0.8990 C.ar 1 UNL11111111 0.1885 12 C 2.8355 -1.5371 0.9272 C.3 1 UNL11111111 -0.1028 13 C 3.5630 0.5693 -0.1202 C.3 1 UNL11111111 -0.1162 14 C -0.5171 1.7161 0.0903 C.ar 1 UNL11111111 -0.1167 15 C -0.8602 0.1997 1.9334 C.ar 1 UNL11111111 -0.0973 16 C 0.8251 1.3513 0.0305 C.ar 1 UNL11111111 -0.2651 17 C 0.4759 -0.1647 1.8893 C.ar 1 UNL11111111 -0.2155 18 C 2.0679 -2.2574 -0.1844 C.3 1 UNL11111111 -0.2283 19 C 3.9690 1.9357 0.4405 C.3 1 UNL11111111 -0.1767 20 C -5.0242 0.3730 0.2574 C.2 1 UNL11111111 0.6018 21 C -2.0721 -0.9020 -1.4683 C.2 1 UNL11111111 0.6233 22 C -1.6046 -0.8695 -2.8949 C.3 1 UNL11111111 -0.5273 23 H -3.0835 2.2957 0.4009 H 1 UNL11111111 0.1639 24 H -3.2766 1.4808 1.9550 H 1 UNL11111111 0.1653 25 HA -3.2811 -0.8039 0.7990 H 1 UNL11111111 0.2082 26 H 2.4910 -1.8860 1.9308 H 1 UNL11111111 0.1657 27 H 3.9227 -1.7817 0.8919 H 1 UNL11111111 0.1588 28 H 3.0879 0.6565 -1.1243 H 1 UNL11111111 0.1460 29 H 4.4705 -0.0596 -0.2743 H 1 UNL11111111 0.1545 30 H -0.8964 2.4671 -0.6005 H 1 UNL11111111 0.1493 31 H -1.5164 -0.2454 2.6817 H 1 UNL11111111 0.1571 32 H 1.4615 1.8286 -0.7101 H 1 UNL11111111 0.1633 33 H 0.8650 -0.8742 2.6169 H 1 UNL11111111 0.1647 34 H -3.3862 0.7107 -1.7998 H 1 UNL11111111 0.3218 35 H 2.3454 -1.9167 -1.1919 H 1 UNL11111111 0.1535 36 H 0.9686 -2.1711 -0.0700 H 1 UNL11111111 0.1875 37 H 4.8549 1.8814 1.0915 H 1 UNL11111111 0.1612 38 H 3.1530 2.4311 0.9959 H 1 UNL11111111 0.1728 39 H -0.9489 -0.0069 -3.0784 H 1 UNL11111111 0.1768 40 H -1.0187 -1.7766 -3.1203 H 1 UNL11111111 0.1895 41 H -2.4319 -0.8304 -3.6147 H 1 UNL11111111 0.1745 42 H -6.3506 1.5194 -0.6568 H 1 UNL11111111 0.3605 @BOND 1 1 18 1 2 2 19 1 3 3 20 1 4 3 42 1 5 4 20 2 6 5 21 2 7 6 11 1 8 6 12 1 9 6 13 1 10 7 10 1 11 7 21 am 12 7 34 1 13 8 9 1 14 8 10 1 15 8 23 1 16 8 24 1 17 9 14 ar 18 9 15 ar 19 10 20 1 20 10 25 1 21 11 16 ar 22 11 17 ar 23 12 18 1 24 12 26 1 25 12 27 1 26 13 19 1 27 13 28 1 28 13 29 1 29 14 16 ar 30 14 30 1 31 15 17 ar 32 15 31 1 33 16 32 1 34 17 33 1 35 18 35 1 36 18 36 1 37 19 37 1 38 19 38 1 39 21 22 1 40 22 39 1 41 22 40 1 42 22 41 1