@MOLECULE 2-{[bis(2-chloroethyl)amino]methyl}-l-phenylalanine 40 40 0 0 0 SMALL GASTEIGER @ATOM 1 CL 2.9494 -3.5916 0.6948 Cl 1 UNL1111111111 -0.1674 2 CL 3.5776 2.8344 -1.3065 Cl 1 UNL1111111111 -0.1692 3 O -3.8355 -1.2424 0.6553 O.3 1 UNL1111111111 -0.5447 4 OXT -4.0892 -1.5486 -1.5448 O.2 1 UNL1111111111 -0.5110 5 N 1.3604 0.0653 0.5048 N.3 1 UNL1111111111 -0.4372 6 N -1.4503 -2.6495 -1.4205 N.3 1 UNL1111111111 -0.6366 7 C 0.2481 0.1482 1.4866 C.3 1 UNL1111111111 -0.1206 8 C -0.8192 1.1235 1.0558 C.ar 1 UNL1111111111 -0.0343 9 C -1.5534 0.9630 -0.1265 C.ar 1 UNL1111111111 0.0169 10 C -1.2881 -0.1535 -1.0871 C.3 1 UNL1111111111 -0.3430 11 C 2.3216 -0.9981 0.8927 C.3 1 UNL1111111111 -0.1384 12 C 2.0459 1.3685 0.3254 C.3 1 UNL1111111111 -0.1377 13 CA -1.8419 -1.5034 -0.5812 C.3 1 UNL1111111111 0.0022 14 C -1.0957 2.2025 1.9004 C.ar 1 UNL1111111111 -0.1629 15 C -2.5527 1.8866 -0.4444 C.ar 1 UNL1111111111 -0.1687 16 C 1.8615 -2.2788 0.1946 C.3 1 UNL1111111111 -0.1755 17 C 2.5287 1.4081 -1.1226 C.3 1 UNL1111111111 -0.1719 18 C -2.0899 3.1194 1.5706 C.ar 1 UNL1111111111 -0.1477 19 C -2.8235 2.9598 0.3981 C.ar 1 UNL1111111111 -0.1334 20 C -3.3597 -1.4460 -0.5943 C.2 1 UNL1111111111 0.6303 21 H 0.6196 0.4060 2.5071 H 1 UNL1111111111 0.1291 22 H -0.2031 -0.8703 1.5792 H 1 UNL1111111111 0.1556 23 H -0.1853 -0.2510 -1.2476 H 1 UNL1111111111 0.1899 24 H -1.7086 0.0727 -2.0884 H 1 UNL1111111111 0.1623 25 H 3.3517 -0.7349 0.5613 H 1 UNL1111111111 0.1547 26 H 2.3879 -1.1425 1.9945 H 1 UNL1111111111 0.1416 27 H 1.3290 2.2062 0.5065 H 1 UNL1111111111 0.1660 28 H 2.8804 1.5260 1.0426 H 1 UNL1111111111 0.1406 29 HA -1.4756 -1.7079 0.4674 H 1 UNL1111111111 0.1788 30 H -0.5337 2.3318 2.8236 H 1 UNL1111111111 0.1502 31 H -3.1293 1.7664 -1.3617 H 1 UNL1111111111 0.1581 32 H 0.8366 -2.5797 0.4662 H 1 UNL1111111111 0.1648 33 H 1.9336 -2.2011 -0.9026 H 1 UNL1111111111 0.1553 34 H 1.6981 1.5197 -1.8384 H 1 UNL1111111111 0.1611 35 H 3.1325 0.5307 -1.4049 H 1 UNL1111111111 0.1571 36 H -2.2947 3.9593 2.2320 H 1 UNL1111111111 0.1517 37 H -3.6062 3.6699 0.1377 H 1 UNL1111111111 0.1526 38 H1 -1.9710 -2.6885 -2.2867 H 1 UNL1111111111 0.2703 39 H2 -0.4636 -2.6384 -1.6229 H 1 UNL1111111111 0.2562 40 H -4.8231 -1.1935 0.7015 H 1 UNL1111111111 0.3549 @BOND 1 1 16 1 2 2 17 1 3 3 20 1 4 3 40 1 5 4 20 2 6 5 7 1 7 5 11 1 8 5 12 1 9 6 13 1 10 6 38 1 11 6 39 1 12 7 8 1 13 7 21 1 14 7 22 1 15 8 9 ar 16 8 14 ar 17 9 10 1 18 9 15 ar 19 10 13 1 20 10 23 1 21 10 24 1 22 11 16 1 23 11 25 1 24 11 26 1 25 12 17 1 26 12 27 1 27 12 28 1 28 13 20 1 29 13 29 1 30 14 18 ar 31 14 30 1 32 15 19 ar 33 15 31 1 34 16 32 1 35 16 33 1 36 17 34 1 37 17 35 1 38 18 19 ar 39 18 36 1 40 19 37 1