@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4180 48 51 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.3247 1.4180 0.5315 Cl 1 noname -0.0766 2 C1 4.8666 2.0020 2.0605 C.2 1 noname 0.0158 3 C2 3.5746 1.7980 2.6186 C.2 1 noname 0.0269 4 C3 5.8396 2.7190 2.7836 C.2 1 noname -0.0208 5 C4 2.5846 1.0751 1.9016 C.2 1 noname 0.0579 6 C5 3.2876 2.3251 3.9086 C.2 1 noname 0.0158 7 C6 5.5455 3.2360 4.0526 C.2 1 noname -0.0362 8 C7 2.4486 -0.3327 2.0237 C.2 1 noname 0.1043 9 C8 1.7076 1.7611 1.0517 C.2 1 noname 0.0084 10 Cl2 1.7836 2.1401 4.6796 Cl 1 noname -0.0766 11 C9 4.2765 3.0391 4.6126 C.2 1 noname -0.0208 12 O1 3.2345 -0.9497 2.7807 O.2 1 noname -0.2741 13 N1 1.4685 -1.0157 1.3258 N.3 1 noname -0.1269 14 C10 0.7076 1.0692 0.3398 C.2 1 noname -0.0202 15 C11 0.5905 -0.3376 0.4868 C.2 1 noname 0.0051 16 C12 1.3635 -2.4426 1.4778 C.3 1 noname -0.0003 17 C13 -0.1793 1.7552 -0.5101 C.2 1 noname 0.0105 18 C14 -0.4314 -0.9996 -0.2320 C.2 1 noname -0.0086 19 N2 -1.1393 1.0702 -1.1730 N.2 1 noname -0.2660 20 C15 -1.2975 -0.2715 -1.0629 C.2 1 noname 0.0304 21 N3 -2.2775 -0.9135 -1.7328 N.3 1 noname -0.1085 22 C16 -3.1925 -0.2404 -2.5838 C.3 1 noname 0.0029 23 C17 -4.2015 -1.2463 -3.1527 C.3 1 noname -0.0239 24 C18 -5.2006 -0.5373 -4.0816 C.3 1 noname -0.0551 25 N4 -6.1876 -1.4433 -4.5626 N.3 1 noname -0.0452 26 C19 -5.9757 -2.5072 -5.3575 C.2 1 noname -0.0490 27 C20 -7.5046 -1.3902 -4.3176 C.2 1 noname -0.0717 28 N5 -7.1307 -3.1401 -5.6234 N.2 1 noname -0.2423 29 C21 -8.0906 -2.4571 -4.9825 C.2 1 noname 0.0080 30 H1 6.7705 2.8721 2.3926 H 1 noname 0.0638 31 H2 6.2564 3.7541 4.5696 H 1 noname 0.0623 32 H3 1.7906 2.7761 0.9497 H 1 noname 0.0638 33 H4 4.0815 3.4231 5.5386 H 1 noname 0.0638 34 H5 1.4975 -2.9255 0.5079 H 1 noname 0.0403 35 H6 0.3785 -2.6985 1.8718 H 1 noname 0.0403 36 H7 2.1094 -2.8555 2.1578 H 1 noname 0.0403 37 H8 -0.1104 2.7672 -0.6320 H 1 noname 0.0846 38 H9 -0.5515 -2.0085 -0.1519 H 1 noname 0.0673 39 H10 -2.3635 -1.8724 -1.6238 H 1 noname 0.1296 40 H11 -3.7296 0.5235 -2.0167 H 1 noname 0.0433 41 H12 -2.6516 0.2335 -3.4047 H 1 noname 0.0433 42 H13 -3.6666 -2.0153 -3.7117 H 1 noname 0.0296 43 H14 -4.7466 -1.7143 -2.3307 H 1 noname 0.0296 44 H15 -5.6756 0.2746 -3.5266 H 1 noname 0.0473 45 H16 -4.6636 -0.1063 -4.9285 H 1 noname 0.0473 46 H17 -5.0627 -2.7971 -5.7114 H 1 noname 0.1015 47 H18 -7.9876 -0.6972 -3.7465 H 1 noname 0.0808 48 H19 -9.0856 -2.6831 -4.9834 H 1 noname 0.0853 @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 30 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 31 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 32 1 18 11 33 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 34 1 25 16 35 1 26 16 36 1 27 17 19 2 28 17 37 1 29 18 20 2 30 18 38 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 39 1 35 22 23 1 36 22 40 1 37 22 41 1 38 23 24 1 39 23 42 1 40 23 43 1 41 24 25 1 42 24 44 1 43 24 45 1 44 25 26 1 45 25 27 1 46 26 28 2 47 26 46 1 48 27 29 2 49 27 47 1 50 28 29 1 51 29 48 1 @SUBSTRUCTURE 1 noname 1