@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446112 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.0895 -4.7551 -0.3583 Cl 1 noname -0.0651 2 C1 1.6225 -5.0100 0.3206 C.2 1 noname 0.0361 3 C2 1.7934 -5.7300 1.5236 C.2 1 noname 0.0530 4 C3 2.7504 -4.4890 -0.3412 C.2 1 noname -0.0127 5 F1 0.7804 -6.2359 2.1757 F 1 noname -0.1575 6 C4 3.0843 -5.9179 2.0497 C.2 1 noname 0.0067 7 C5 4.0363 -4.6819 0.1887 C.2 1 noname -0.0486 8 C6 4.2152 -5.3939 1.3907 C.2 1 noname -0.0345 9 C7 5.5702 -5.6039 1.9447 C.3 1 noname 0.0468 10 C8 5.7631 -4.9038 3.2238 C.2 1 noname 0.1312 11 O1 5.9790 -5.5967 4.2428 O.2 1 noname -0.2746 12 N1 5.7191 -3.5458 3.2308 N.3 1 noname -0.1348 13 C9 5.8800 -2.6788 4.2709 C.2 1 noname 0.0086 14 C10 5.7950 -1.3097 3.9469 C.2 1 noname -0.0115 15 C11 6.1230 -3.0357 5.6179 C.2 1 noname -0.0115 16 C12 5.9529 -0.3217 4.9340 C.2 1 noname 0.0217 17 C13 6.2819 -2.0487 6.6049 C.2 1 noname 0.0217 18 C14 6.2018 -0.6867 6.2670 C.2 1 noname 0.0181 19 S1 6.4018 0.5403 7.4830 S 1 noname -0.0900 20 O2 7.1637 1.7583 6.8021 O.2 1 noname -0.1941 21 O3 6.8677 -0.1256 8.8500 O.2 1 noname -0.1941 22 N2 4.8857 1.2143 7.7540 N.3 1 noname 0.1173 23 C15 3.8927 0.5113 8.3181 C.2 1 noname 0.0957 24 N3 3.9517 -0.7725 8.7061 N.2 1 noname -0.1682 25 C16 2.6237 0.9874 8.5961 C.2 1 noname 0.0669 26 O4 2.7996 -1.1284 9.2131 O.3 1 noname -0.3529 27 C17 1.9497 -0.0785 9.1681 C.2 1 noname 0.0898 28 C18 0.5656 -0.0884 9.6472 C.3 1 noname 0.0587 29 H1 2.6453 -3.9670 -1.2132 H 1 noname 0.0639 30 H2 3.2043 -6.4409 2.9187 H 1 noname 0.0656 31 H3 4.8443 -4.2999 -0.3042 H 1 noname 0.0626 32 H4 6.3301 -5.2458 1.2478 H 1 noname 0.0411 33 H5 5.7271 -6.6748 2.0888 H 1 noname 0.0411 34 H6 5.5520 -3.1368 2.3669 H 1 noname 0.1371 35 H7 5.6189 -1.0237 2.9830 H 1 noname 0.0639 36 H8 6.1869 -4.0127 5.8979 H 1 noname 0.0639 37 H9 5.8909 0.6653 4.6800 H 1 noname 0.0639 38 H10 6.4549 -2.3226 7.5729 H 1 noname 0.0639 39 H11 4.7357 2.1383 7.5051 H 1 noname 0.1523 40 H12 2.2616 1.9244 8.4201 H 1 noname 0.0682 41 H13 0.1006 0.8875 9.4992 H 1 noname 0.0301 42 H14 0.0016 -0.8423 9.0992 H 1 noname 0.0301 43 H15 0.5556 -0.3324 10.7092 H 1 noname 0.0301 @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 29 1 8 6 8 2 9 6 30 1 10 7 8 1 11 7 31 1 12 8 9 1 13 9 10 1 14 9 32 1 15 9 33 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 34 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 35 1 24 15 17 2 25 15 36 1 26 16 18 2 27 16 37 1 28 17 18 1 29 17 38 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 39 1 36 23 24 2 37 23 25 1 38 24 26 1 39 25 27 2 40 25 40 1 41 26 27 1 42 27 28 1 43 28 41 1 44 28 42 1 45 28 43 1 @SUBSTRUCTURE 1 noname 1