@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439490 52 55 1 SMALL USER_CHARGES @ATOM 1 O1 20.3970 -6.9735 0.2642 O.2 1 noname -0.2791 2 C1 19.7320 -6.3005 -0.5097 C.2 1 noname 0.1086 3 C2 18.6059 -5.6154 -0.2057 C.2 1 noname 0.0323 4 C3 19.9849 -6.0975 -1.8177 C.2 1 noname 0.0579 5 C4 17.8788 -5.4664 0.9853 C.2 1 noname 0.0589 6 C5 18.2038 -4.9964 -1.3796 C.2 1 noname 0.0623 7 O2 19.0629 -5.3004 -2.3807 O.3 1 noname -0.1811 8 C6 21.0179 -6.6414 -2.4786 C.2 1 noname 0.0160 9 O3 18.2738 -6.0733 2.1264 O.3 1 noname -0.2746 10 C7 16.7208 -4.6623 0.9583 C.2 1 noname 0.0054 11 C8 17.0558 -4.1933 -1.4146 C.2 1 noname 0.0081 12 C9 21.2719 -6.4504 -3.8226 C.2 1 noname -0.0459 13 C10 16.3037 -4.0192 -0.2285 C.2 1 noname 0.0390 14 C11 21.1698 -5.1803 -4.4316 C.2 1 noname -0.0078 15 C12 21.6748 -7.5504 -4.6066 C.2 1 noname -0.0475 16 O4 15.1657 -3.2642 -0.1445 O.3 1 noname -0.2465 17 C13 21.4428 -5.0163 -5.8016 C.2 1 noname 0.0263 18 C14 21.9488 -7.3903 -5.9756 C.2 1 noname -0.0200 19 C15 14.7206 -2.3271 -1.1345 C.3 1 noname 0.1922 20 O5 21.3258 -3.7823 -6.3435 O.3 1 noname -0.2758 21 C16 21.8307 -6.1263 -6.5765 C.2 1 noname 0.0271 22 O6 14.5286 -2.9641 -2.3984 O.3 1 noname -0.3409 23 C17 15.6826 -1.1290 -1.2654 C.3 1 noname 0.1338 24 O7 22.0987 -6.0062 -7.8975 O.3 1 noname -0.2760 25 C18 14.0596 -2.1510 -3.4724 C.3 1 noname 0.1124 26 O8 15.7366 -0.4130 -0.0383 O.3 1 noname -0.3849 27 C19 15.1946 -0.1900 -2.3784 C.3 1 noname 0.1134 28 C20 15.0275 -0.9729 -3.6914 C.3 1 noname 0.1112 29 C21 13.9585 -3.0280 -4.7304 C.3 1 noname 0.0722 30 O9 16.1385 0.8600 -2.5543 O.3 1 noname -0.3873 31 O10 14.5235 -0.1079 -4.7014 O.3 1 noname -0.3874 32 O11 13.3545 -2.3079 -5.7974 O.3 1 noname -0.3934 33 H1 21.6259 -7.2434 -1.9756 H 1 noname 0.0658 34 H2 17.6978 -5.9063 2.9004 H 1 noname 0.2182 35 H3 16.1758 -4.5392 1.8124 H 1 noname 0.0677 36 H4 16.7798 -3.7473 -2.2886 H 1 noname 0.0678 37 H5 20.8987 -4.3663 -3.8796 H 1 noname 0.0657 38 H6 21.7658 -8.4763 -4.1855 H 1 noname 0.0629 39 H7 22.2338 -8.1953 -6.5335 H 1 noname 0.0651 40 H8 13.7546 -1.9431 -0.8024 H 1 noname 0.0956 41 H9 21.5327 -3.7232 -7.2965 H 1 noname 0.2183 42 H10 16.6836 -1.4800 -1.5143 H 1 noname 0.0682 43 H11 21.9937 -5.1072 -8.2665 H 1 noname 0.2183 44 H12 13.0685 -1.7670 -3.2243 H 1 noname 0.0657 45 H13 16.2956 0.3920 -0.0723 H 1 noname 0.2108 46 H14 14.2345 0.2410 -2.0913 H 1 noname 0.0658 47 H15 15.9985 -1.3589 -4.0053 H 1 noname 0.0657 48 H16 14.9545 -3.3539 -5.0303 H 1 noname 0.0591 49 H17 13.3505 -3.9060 -4.5083 H 1 noname 0.0591 50 H18 17.0175 0.5660 -2.8703 H 1 noname 0.2106 51 H19 14.3844 -0.5468 -5.5673 H 1 noname 0.2106 52 H20 12.4334 -2.0219 -5.6193 H 1 noname 0.2101 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 7 1 12 8 12 1 13 8 33 1 14 9 34 1 15 10 13 2 16 10 35 1 17 11 13 1 18 11 36 1 19 12 14 2 20 12 15 1 21 13 16 1 22 14 17 1 23 14 37 1 24 15 18 2 25 15 38 1 26 16 19 1 27 17 20 1 28 17 21 2 29 18 21 1 30 18 39 1 31 19 22 1 32 19 23 1 33 19 40 1 34 20 41 1 35 21 24 1 36 22 25 1 37 23 26 1 38 23 27 1 39 23 42 1 40 24 43 1 41 25 28 1 42 25 29 1 43 25 44 1 44 26 45 1 45 27 30 1 46 27 28 1 47 27 46 1 48 28 31 1 49 28 47 1 50 29 32 1 51 29 48 1 52 29 49 1 53 30 50 1 54 31 51 1 55 32 52 1 @SUBSTRUCTURE 1 noname 1