@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446125 38 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.8504 -9.2924 -1.7824 Cl 1 noname -0.0729 2 C1 17.1865 -8.9953 -0.7762 C.2 1 noname 0.0198 3 C2 18.0905 -7.9222 -0.9782 C.2 1 noname 0.0182 4 C3 17.3855 -9.8734 0.3088 C.2 1 noname -0.0127 5 Cl2 17.9474 -6.8071 -2.2522 Cl 1 noname -0.0732 6 C4 19.1705 -7.7502 -0.0901 C.2 1 noname -0.0176 7 C5 18.4695 -9.7043 1.1929 C.2 1 noname -0.0395 8 C6 19.3575 -8.6312 0.9859 C.2 1 noname -0.0432 9 C7 18.6605 -10.6303 2.3290 C.3 1 noname 0.0468 10 C8 18.9955 -11.9914 1.8850 C.2 1 noname 0.1411 11 O1 18.1914 -12.9164 2.1411 O.2 1 noname -0.2725 12 N1 20.1615 -12.1994 1.2310 N.3 1 noname -0.0919 13 C9 20.5955 -13.3894 0.7660 C.2 1 noname 0.1165 14 S1 19.7294 -14.8865 0.9071 S.3 1 noname -0.1305 15 N2 21.7796 -13.4744 0.1400 N.2 1 noname -0.1712 16 C10 21.0555 -15.6155 0.0711 C.2 1 noname 0.0989 17 C11 22.0675 -14.7204 -0.2628 C.2 1 noname 0.0848 18 C12 23.2546 -15.0544 -0.9379 C.2 1 noname 0.1278 19 O2 23.4596 -16.2405 -1.2888 O.2 1 noname -0.2635 20 N3 24.1526 -14.0703 -1.1858 N.3 1 noname -0.0944 21 C13 25.3406 -14.2253 -1.8148 C.2 1 noname 0.0972 22 N4 25.8706 -15.3533 -2.3208 N.2 1 noname -0.1456 23 C14 26.2407 -13.1991 -2.0448 C.2 1 noname 0.0653 24 O3 27.0387 -15.0963 -2.8488 O.3 1 noname -0.3277 25 C15 27.3117 -13.7801 -2.7028 C.2 1 noname 0.0948 26 C16 28.5298 -13.1111 -3.1638 C.3 1 noname 0.0591 27 H1 16.7374 -10.6484 0.4638 H 1 noname 0.0641 28 H2 19.8305 -6.9811 -0.2181 H 1 noname 0.0638 29 H3 20.1455 -8.4901 1.6190 H 1 noname 0.0626 30 H4 19.4635 -10.2813 2.9811 H 1 noname 0.0411 31 H5 17.7414 -10.6573 2.9171 H 1 noname 0.0411 32 H6 20.7325 -11.4303 1.0831 H 1 noname 0.1394 33 H7 21.0894 -16.6115 -0.1498 H 1 noname 0.0765 34 H8 23.9226 -13.1782 -0.8807 H 1 noname 0.1391 35 H9 26.1386 -12.2190 -1.7827 H 1 noname 0.0682 36 H10 28.6197 -13.2330 -4.2429 H 1 noname 0.0301 37 H11 29.3938 -13.5631 -2.6767 H 1 noname 0.0301 38 H12 28.4977 -12.0469 -2.9237 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 27 1 8 6 8 2 9 6 28 1 10 7 9 1 11 7 8 1 12 8 29 1 13 9 10 1 14 9 30 1 15 9 31 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 32 1 20 13 14 1 21 13 15 2 22 14 16 1 23 15 17 1 24 16 17 2 25 16 33 1 26 17 18 1 27 18 19 2 28 18 20 1 29 20 21 1 30 20 34 1 31 21 22 2 32 21 23 1 33 22 24 1 34 23 25 2 35 23 35 1 36 24 25 1 37 25 26 1 38 26 36 1 39 26 37 1 40 26 38 1 @SUBSTRUCTURE 1 noname 1