@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446119 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.7046 -5.9121 1.2333 Cl 1 noname -0.0729 2 C1 2.3415 -5.8630 0.7834 C.2 1 noname 0.0198 3 C2 2.7845 -5.9710 -0.5584 C.2 1 noname 0.0182 4 C3 3.2885 -5.7050 1.8144 C.2 1 noname -0.0127 5 Cl2 1.7314 -6.1639 -1.8774 Cl 1 noname -0.0732 6 C4 4.1634 -5.9169 -0.8384 C.2 1 noname -0.0176 7 C5 4.6694 -5.6569 1.5355 C.2 1 noname -0.0395 8 C6 5.0973 -5.7599 0.1985 C.2 1 noname -0.0432 9 C7 5.6493 -5.4828 2.6285 C.3 1 noname 0.0468 10 C8 5.6763 -6.6338 3.5435 C.2 1 noname 0.1311 11 O1 5.3482 -6.4407 4.7346 O.2 1 noname -0.2746 12 N1 6.0712 -7.8397 3.0556 N.3 1 noname -0.1359 13 C9 6.1862 -9.0377 3.6976 C.2 1 noname 0.0000 14 C10 5.9021 -9.2796 5.0606 C.2 1 noname -0.0207 15 C11 6.6321 -10.1156 2.9107 C.2 1 noname -0.0207 16 C12 6.0631 -10.5615 5.6127 C.2 1 noname -0.0040 17 C13 6.7951 -11.3975 3.4637 C.2 1 noname -0.0040 18 C14 6.5160 -11.6445 4.8257 C.2 1 noname -0.0114 19 C15 6.6890 -12.9424 5.3758 C.2 1 noname 0.0900 20 O2 7.0949 -13.8713 4.6369 O.2 1 noname -0.2764 21 N2 6.4219 -13.1853 6.6878 N.3 1 noname -0.1021 22 C16 6.5579 -14.3763 7.3168 C.2 1 noname 0.0971 23 N3 6.9758 -15.5462 6.7989 N.2 1 noname -0.1462 24 C17 6.2778 -14.5892 8.6559 C.2 1 noname 0.0652 25 O3 6.9728 -16.4691 7.7259 O.3 1 noname -0.3283 26 C18 6.5487 -15.9271 8.8889 C.2 1 noname 0.0947 27 C19 6.4087 -16.6461 10.1570 C.3 1 noname 0.0591 28 H1 2.9794 -5.6229 2.7855 H 1 noname 0.0641 29 H2 4.5024 -5.9899 -1.7993 H 1 noname 0.0638 30 H3 6.0922 -5.7208 -0.0253 H 1 noname 0.0626 31 H4 5.3913 -4.5808 3.1875 H 1 noname 0.0411 32 H5 6.6543 -5.3488 2.2255 H 1 noname 0.0411 33 H6 6.3022 -7.8457 2.1146 H 1 noname 0.1371 34 H7 5.5741 -8.5306 5.6667 H 1 noname 0.0639 35 H8 6.8440 -9.9716 1.9228 H 1 noname 0.0639 36 H9 5.8470 -10.6925 6.6017 H 1 noname 0.0631 37 H10 7.1230 -12.1524 2.8588 H 1 noname 0.0631 38 H11 6.1079 -12.4423 7.2239 H 1 noname 0.1390 39 H12 5.9397 -13.9042 9.3309 H 1 noname 0.0682 40 H13 6.0467 -15.9771 10.9390 H 1 noname 0.0301 41 H14 5.7026 -17.4661 10.0290 H 1 noname 0.0301 42 H15 7.3786 -17.0491 10.4500 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 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 1 33 21 22 1 34 21 38 1 35 22 23 2 36 22 24 1 37 23 25 1 38 24 26 2 39 24 39 1 40 25 26 1 41 26 27 1 42 27 40 1 43 27 41 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1