@MOLECULE 4-{4-[bis(2-chloroethyl)amino]-2-iodophenyl}butanoic acid 38 38 0 0 0 SMALL USER_CHARGES @ATOM 1 I -1.5888 -2.1495 0.1583 I 1 UNL111111 -0.0148 2 CL 4.8812 -2.9194 0.5187 Cl 1 UNL111111 -0.1600 3 CL 4.4593 4.1755 0.5587 Cl 1 UNL111111 -0.1453 4 O -6.8384 2.0280 0.3534 O.3 1 UNL111111 -0.5772 5 O -5.0815 2.3759 1.6764 O.2 1 UNL111111 -0.5019 6 N 3.1151 0.5181 -0.4409 N.pl3 1 UNL111111 -0.4380 7 C 1.7225 0.5761 -0.5946 C.ar 1 UNL111111 0.2387 8 C -2.5224 0.7188 -1.4363 C.3 1 UNL111111 -0.2696 9 C -1.0627 0.6105 -1.1193 C.ar 1 UNL111111 -0.0726 10 C -3.2760 1.3200 -0.2412 C.3 1 UNL111111 -0.2462 11 C 3.6996 -0.5223 0.4223 C.3 1 UNL111111 -0.1012 12 C 3.8785 1.7722 -0.4606 C.3 1 UNL111111 -0.0925 13 C 0.9066 -0.5099 -0.2270 C.ar 1 UNL111111 -0.2960 14 C 1.1191 1.6876 -1.2205 C.ar 1 UNL111111 -0.2692 15 C -0.4599 -0.4722 -0.4850 C.ar 1 UNL111111 -0.0049 16 C -0.2410 1.6892 -1.4764 C.ar 1 UNL111111 -0.0875 17 C -4.7817 1.3303 -0.5116 C.3 1 UNL111111 -0.3468 18 C 4.0812 -1.6957 -0.4868 C.3 1 UNL111111 -0.1864 19 C 3.5799 2.6490 0.7594 C.3 1 UNL111111 -0.2264 20 C -5.5067 1.9597 0.6325 C.2 1 UNL111111 0.6467 21 H -2.9584 -0.2575 -1.7253 H 1 UNL111111 0.1546 22 H -2.6762 1.3545 -2.3346 H 1 UNL111111 0.1497 23 H -3.0588 0.7554 0.6879 H 1 UNL111111 0.1618 24 H -2.9093 2.3468 -0.0372 H 1 UNL111111 0.1569 25 H 3.0011 -0.8450 1.2296 H 1 UNL111111 0.1559 26 H 4.6003 -0.1349 0.9541 H 1 UNL111111 0.1571 27 H 3.6561 2.3151 -1.4123 H 1 UNL111111 0.1672 28 H 4.9665 1.5268 -0.5201 H 1 UNL111111 0.1619 29 H 1.3517 -1.3786 0.2557 H 1 UNL111111 0.1755 30 H 1.7125 2.5475 -1.5231 H 1 UNL111111 0.1681 31 H -0.6877 2.5576 -1.9666 H 1 UNL111111 0.1598 32 H -5.0164 1.8731 -1.4533 H 1 UNL111111 0.1804 33 H -5.1629 0.2967 -0.6724 H 1 UNL111111 0.1845 34 H 4.7906 -1.4013 -1.2773 H 1 UNL111111 0.1656 35 H 3.2072 -2.1755 -0.9564 H 1 UNL111111 0.1655 36 H 3.9189 2.1989 1.7050 H 1 UNL111111 0.1599 37 H 2.5086 2.8999 0.8491 H 1 UNL111111 0.1703 38 H -7.3765 2.4316 1.0760 H 1 UNL111111 0.3566 @BOND 1 22 8 1 2 31 16 1 3 21 8 1 4 30 14 1 5 16 14 ar 6 16 9 ar 7 32 17 1 8 8 9 1 9 8 10 1 10 27 12 1 11 34 18 1 12 14 7 ar 13 9 15 ar 14 35 18 1 15 33 17 1 16 7 6 1 17 7 13 ar 18 28 12 1 19 17 10 1 20 17 20 1 21 18 11 1 22 18 2 1 23 15 13 ar 24 15 1 1 25 12 6 1 26 12 19 1 27 6 11 1 28 10 24 1 29 10 23 1 30 13 29 1 31 4 20 1 32 4 38 1 33 11 26 1 34 11 25 1 35 3 19 1 36 20 5 2 37 19 37 1 38 19 36 1