@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446091 40 42 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.0079 -13.5843 -2.9467 Cl 1 noname -0.0729 2 C1 7.1979 -13.1823 -1.3068 C.2 1 noname 0.0198 3 C2 8.2248 -13.7172 -0.4887 C.2 1 noname 0.0182 4 C3 6.2779 -12.2683 -0.7558 C.2 1 noname -0.0127 5 Cl2 9.3866 -14.8231 -1.0486 Cl 1 noname -0.0732 6 C4 8.3067 -13.3262 0.8621 C.2 1 noname -0.0176 7 C5 6.3658 -11.8723 0.5931 C.2 1 noname -0.0395 8 C6 7.3857 -12.4132 1.3981 C.2 1 noname -0.0432 9 C7 5.3968 -10.9103 1.1611 C.3 1 noname 0.0468 10 C8 6.0357 -9.6383 1.5331 C.2 1 noname 0.1312 11 O1 6.0297 -9.3123 2.7411 O.2 1 noname -0.2746 12 N1 6.5887 -8.8803 0.5493 N.3 1 noname -0.1348 13 C9 7.2326 -7.6813 0.6373 C.2 1 noname 0.0087 14 C10 7.6885 -7.1413 -0.5815 C.2 1 noname -0.0115 15 C11 7.4735 -6.9553 1.8273 C.2 1 noname -0.0115 16 C12 8.3644 -5.9104 -0.6184 C.2 1 noname 0.0218 17 C13 8.1504 -5.7244 1.7913 C.2 1 noname 0.0218 18 C14 8.5963 -5.1944 0.5684 C.2 1 noname 0.0182 19 S1 9.4392 -3.6774 0.5195 S 1 noname -0.0874 20 O2 9.1722 -2.9934 -0.8913 O.2 1 noname -0.1936 21 O3 9.2792 -2.9254 1.9124 O.2 1 noname -0.1936 22 N2 11.0540 -4.1303 0.4545 N.3 1 noname 0.1251 23 C15 12.0269 -3.2104 0.4236 C.2 1 noname 0.1022 24 S2 11.7148 -1.5044 0.4496 S.3 1 noname -0.1788 25 N3 13.3177 -3.5683 0.3687 N.2 1 noname -0.2129 26 C16 13.4306 -1.3014 0.3827 C.2 1 noname 0.0337 27 C17 14.1247 -2.5013 0.3447 C.2 1 noname 0.0311 28 H1 5.5329 -11.8793 -1.3386 H 1 noname 0.0641 29 H2 9.0386 -13.7032 1.4681 H 1 noname 0.0638 30 H3 7.4617 -12.1412 2.3791 H 1 noname 0.0626 31 H4 4.6048 -10.6913 0.4432 H 1 noname 0.0411 32 H5 4.9348 -11.3572 2.0431 H 1 noname 0.0411 33 H6 6.5146 -9.2512 -0.3435 H 1 noname 0.1371 34 H7 7.5294 -7.6463 -1.4544 H 1 noname 0.0639 35 H8 7.1635 -7.3093 2.7293 H 1 noname 0.0639 36 H9 8.6873 -5.5343 -1.5104 H 1 noname 0.0639 37 H10 8.3193 -5.2144 2.6583 H 1 noname 0.0639 38 H11 11.2859 -5.0702 0.4376 H 1 noname 0.1530 39 H12 13.8865 -0.3894 0.3717 H 1 noname 0.0756 40 H13 15.1416 -2.5643 0.3028 H 1 noname 0.0848 @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 1 37 23 25 2 38 24 26 1 39 25 27 1 40 26 27 2 41 26 39 1 42 27 40 1 @SUBSTRUCTURE 1 noname 1