@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446100 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.0849 -0.8136 4.7978 Cl 1 noname -0.0729 2 C1 -1.7240 -2.2376 4.1268 C.2 1 noname 0.0198 3 C2 -2.7020 -3.0336 4.7748 C.2 1 noname 0.0182 4 C3 -1.2410 -2.6266 2.8618 C.2 1 noname -0.0127 5 Cl2 -3.3541 -2.6575 6.2979 Cl 1 noname -0.0732 6 C4 -3.1731 -4.2006 4.1419 C.2 1 noname -0.0176 7 C5 -1.7080 -3.7985 2.2318 C.2 1 noname -0.0395 8 C6 -2.6821 -4.5785 2.8819 C.2 1 noname -0.0432 9 C7 -1.1950 -4.1905 0.9018 C.3 1 noname 0.0468 10 C8 0.2329 -4.5424 0.9359 C.2 1 noname 0.1312 11 O1 0.5778 -5.5414 1.6059 O.2 1 noname -0.2746 12 N1 1.1019 -3.7744 0.2289 N.3 1 noname -0.1348 13 C9 2.4559 -3.8873 0.1049 C.2 1 noname 0.0086 14 C10 3.0799 -2.9182 -0.7059 C.2 1 noname -0.0115 15 C11 3.2649 -4.8743 0.7160 C.2 1 noname -0.0115 16 C12 4.4709 -2.9271 -0.9039 C.2 1 noname 0.0217 17 C13 4.6559 -4.8852 0.5180 C.2 1 noname 0.0217 18 C14 5.2649 -3.9131 -0.2929 C.2 1 noname 0.0181 19 S1 6.9869 -3.9150 -0.5198 S 1 noname -0.0900 20 O2 7.5648 -5.3560 -0.1757 O.2 1 noname -0.1941 21 O3 7.3418 -3.1120 -1.8468 O.2 1 noname -0.1941 22 N2 7.5379 -2.9310 0.7252 N.3 1 noname 0.1174 23 C15 8.8429 -2.6659 0.9002 C.2 1 noname 0.1005 24 N3 9.3338 -1.8898 1.8793 N.2 1 noname -0.1479 25 C16 9.9068 -3.1208 0.1383 C.2 1 noname 0.0789 26 O4 10.6378 -1.8297 1.7794 O.3 1 noname -0.3346 27 C17 11.0338 -2.5727 0.7223 C.2 1 noname 0.0911 28 H1 -0.5380 -2.0575 2.3858 H 1 noname 0.0641 29 H2 -3.8782 -4.7866 4.5919 H 1 noname 0.0638 30 H3 -3.0362 -5.4275 2.4399 H 1 noname 0.0626 31 H4 -1.7421 -5.0555 0.5199 H 1 noname 0.0411 32 H5 -1.3551 -3.3624 0.2088 H 1 noname 0.0411 33 H6 0.6988 -3.0363 -0.2540 H 1 noname 0.1371 34 H7 2.5198 -2.1941 -1.1589 H 1 noname 0.0639 35 H8 2.8568 -5.5922 1.3101 H 1 noname 0.0639 36 H9 4.9058 -2.2151 -1.4929 H 1 noname 0.0639 37 H10 5.2258 -5.6022 0.9671 H 1 noname 0.0639 38 H11 6.8948 -2.5429 1.3372 H 1 noname 0.1523 39 H12 9.8688 -3.7298 -0.6786 H 1 noname 0.0679 40 H13 11.9958 -2.7057 0.4094 H 1 noname 0.0925 @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 6 8 2 9 6 29 1 10 7 9 1 11 7 8 1 12 8 30 1 13 9 10 1 14 9 31 1 15 9 32 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 33 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 34 1 24 15 17 2 25 15 35 1 26 16 18 2 27 16 36 1 28 17 18 1 29 17 37 1 30 18 19 1 31 19 20 2 32 19 21 2 33 19 22 1 34 22 23 1 35 22 38 1 36 23 24 2 37 23 25 1 38 24 26 1 39 25 27 2 40 25 39 1 41 26 27 1 42 27 40 1 @SUBSTRUCTURE 1 noname 1