@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4182 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3985 1.2372 0.7068 Cl 1 noname -0.0766 2 C1 4.9405 1.8802 2.2128 C.2 1 noname 0.0158 3 C2 3.6265 1.7633 2.7448 C.2 1 noname 0.0269 4 C3 5.9374 2.5553 2.9419 C.2 1 noname -0.0208 5 C4 2.6125 1.0833 2.0189 C.2 1 noname 0.0579 6 C5 3.3434 2.3343 4.0169 C.2 1 noname 0.0158 7 C6 5.6474 3.1143 4.1939 C.2 1 noname -0.0362 8 C7 2.3684 -0.3045 2.1929 C.2 1 noname 0.1043 9 C8 1.8264 1.7914 1.1000 C.2 1 noname 0.0092 10 Cl2 1.8134 2.2594 4.7539 Cl 1 noname -0.0766 11 C9 4.3564 3.0053 4.7279 C.2 1 noname -0.0208 12 O1 3.0693 -0.9404 3.0140 O.2 1 noname -0.2741 13 N1 1.3773 -0.9474 1.4720 N.3 1 noname -0.1268 14 C10 0.8164 1.1384 0.3650 C.2 1 noname -0.0126 15 C11 0.5953 -0.2494 0.5591 C.2 1 noname 0.0067 16 C12 1.1633 -2.3564 1.6761 C.3 1 noname -0.0003 17 C13 0.0264 1.8435 -0.5608 C.2 1 noname 0.0119 18 C14 -0.4256 -0.8713 -0.1968 C.2 1 noname 0.0002 19 N2 -0.9336 1.1905 -1.2548 N.2 1 noname -0.2569 20 C15 -1.1946 -0.1333 -1.1137 C.2 1 noname 0.0334 21 N3 -2.1557 -0.7992 -1.8067 N.3 1 noname 0.0036 22 C16 -3.0357 -0.3482 -2.7486 C.2 1 noname -0.0114 23 C17 -3.9077 -1.3221 -3.2736 C.2 1 noname -0.0235 24 C18 -3.1397 0.9777 -3.2285 C.2 1 noname -0.0235 25 C19 -4.8517 -0.9641 -4.2485 C.2 1 noname -0.0039 26 C20 -4.0987 1.2887 -4.2055 C.2 1 noname -0.0039 27 N4 -4.9168 0.3178 -4.6804 N.2 1 noname -0.2788 28 H1 6.8843 2.6463 2.5689 H 1 noname 0.0638 29 H2 6.3763 3.6014 4.7169 H 1 noname 0.0623 30 H3 1.9874 2.7914 0.9610 H 1 noname 0.0638 31 H4 4.1643 3.4194 5.6420 H 1 noname 0.0638 32 H5 1.3202 -2.8903 0.7371 H 1 noname 0.0403 33 H6 0.1413 -2.5263 2.0181 H 1 noname 0.0403 34 H7 1.8362 -2.7883 2.4181 H 1 noname 0.0403 35 H8 0.1683 2.8425 -0.7178 H 1 noname 0.0846 36 H9 -0.6136 -1.8673 -0.0837 H 1 noname 0.0673 37 H10 -2.2267 -1.7441 -1.5996 H 1 noname 0.1357 38 H11 -3.8597 -2.2891 -2.9505 H 1 noname 0.0655 39 H12 -2.5358 1.7198 -2.8855 H 1 noname 0.0655 40 H13 -5.4857 -1.6660 -4.6314 H 1 noname 0.0839 41 H14 -4.1807 2.2418 -4.5584 H 1 noname 0.0839 @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 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 29 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 30 1 18 11 31 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 32 1 25 16 33 1 26 16 34 1 27 17 19 2 28 17 35 1 29 18 20 2 30 18 36 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 37 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 38 1 39 24 26 2 40 24 39 1 41 25 27 2 42 25 40 1 43 26 27 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1