@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4181 42 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8603 2.2149 4.7885 Cl 1 noname -0.0766 2 C1 3.3553 2.3470 3.9895 C.2 1 noname 0.0158 3 C2 3.6033 1.7970 2.7015 C.2 1 noname 0.0269 4 C3 4.3753 3.0420 4.6666 C.2 1 noname -0.0208 5 C4 2.5812 1.0940 2.0095 C.2 1 noname 0.0579 6 C5 4.8903 1.9581 2.1185 C.2 1 noname 0.0158 7 C6 5.6393 3.1971 4.0806 C.2 1 noname -0.0362 8 C7 2.4091 -0.3079 2.1516 C.2 1 noname 0.1043 9 C8 1.7111 1.7931 1.1625 C.2 1 noname 0.0092 10 Cl2 5.3053 1.3421 0.5885 Cl 1 noname -0.0766 11 C9 5.8953 2.6571 2.8136 C.2 1 noname -0.0208 12 O1 3.1851 -0.9369 2.9097 O.2 1 noname -0.2741 13 N1 1.4050 -0.9729 1.4696 N.3 1 noname -0.1268 14 C10 0.6890 1.1191 0.4665 C.2 1 noname -0.0127 15 C11 0.5399 -0.2829 0.6266 C.2 1 noname 0.0067 16 C12 1.2600 -2.3950 1.6436 C.3 1 noname -0.0003 17 C13 -0.1870 1.8172 -0.3834 C.2 1 noname 0.0119 18 C14 -0.4951 -0.9279 -0.0873 C.2 1 noname 0.0001 19 N2 -1.1611 1.1452 -1.0414 N.2 1 noname -0.2570 20 C15 -1.3472 -0.1948 -0.9303 C.2 1 noname 0.0334 21 N3 -2.3333 -0.8558 -1.5903 N.3 1 noname 0.0010 22 C16 -3.2464 -0.3107 -2.4342 C.2 1 noname -0.0316 23 C17 -4.5795 -0.7537 -2.3362 C.2 1 noname -0.0584 24 C18 -2.9084 0.6333 -3.4292 C.2 1 noname -0.0584 25 C19 -5.5666 -0.2436 -3.1972 C.2 1 noname -0.0630 26 C20 -3.8945 1.1434 -4.2912 C.2 1 noname -0.0630 27 C21 -5.2246 0.7074 -4.1731 C.2 1 noname -0.0833 28 H1 4.2083 3.4421 5.5917 H 1 noname 0.0638 29 H2 6.3733 3.7032 4.5777 H 1 noname 0.0623 30 H3 1.8201 2.8042 1.0486 H 1 noname 0.0638 31 H4 6.8233 2.7782 2.4046 H 1 noname 0.0638 32 H5 1.3739 -2.8969 0.6816 H 1 noname 0.0403 33 H6 0.2709 -2.6159 2.0487 H 1 noname 0.0403 34 H7 1.9990 -2.8190 2.3257 H 1 noname 0.0403 35 H8 -0.1000 2.8273 -0.5103 H 1 noname 0.0846 36 H9 -0.6341 -1.9349 0.0017 H 1 noname 0.0673 37 H10 -2.4233 -1.8028 -1.4042 H 1 noname 0.1357 38 H11 -4.8375 -1.4467 -1.6321 H 1 noname 0.0639 39 H12 -1.9434 0.9474 -3.5322 H 1 noname 0.0639 40 H13 -6.5317 -0.5646 -3.1141 H 1 noname 0.0623 41 H14 -3.6435 1.8284 -5.0052 H 1 noname 0.0623 42 H15 -5.9417 1.0784 -4.7981 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 28 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 29 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 30 1 18 11 31 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 32 1 25 16 33 1 26 16 34 1 27 17 19 2 28 17 35 1 29 18 20 2 30 18 36 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 37 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 38 1 39 24 26 2 40 24 39 1 41 25 27 2 42 25 40 1 43 26 27 1 44 26 41 1 45 27 42 1 @SUBSTRUCTURE 1 noname 1