@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445234 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 16.6238 -22.6522 -1.1372 O.3 1 noname -0.2769 2 C1 15.8607 -23.7802 -1.0262 C.2 1 noname 0.0040 3 C2 17.8988 -22.5202 -0.5032 C.3 1 noname 0.0423 4 C3 16.2607 -24.9322 -0.3161 C.2 1 noname -0.0167 5 C4 14.6086 -23.7692 -1.6602 C.2 1 noname -0.0296 6 C5 15.4306 -26.0762 -0.2211 C.2 1 noname -0.0303 7 C6 13.7665 -24.8882 -1.5861 C.2 1 noname -0.0475 8 C7 15.8416 -27.2353 0.5099 C.2 1 noname -0.0363 9 C8 14.1736 -26.0272 -0.8720 C.2 1 noname -0.0581 10 C9 15.4145 -28.5393 0.1399 C.2 1 noname 0.0070 11 C10 16.6986 -27.1352 1.6360 C.2 1 noname -0.0162 12 N1 15.8115 -29.6413 0.8300 N.2 1 noname -0.2512 13 C11 17.0776 -28.2892 2.3441 C.2 1 noname -0.0019 14 C12 16.6235 -29.5273 1.9041 C.2 1 noname 0.0624 15 C13 17.8956 -28.5072 3.4592 C.2 1 noname -0.0147 16 N2 17.1305 -30.4802 2.6922 N.3 1 noname -0.0430 17 C14 18.5936 -27.5680 4.2652 C.2 1 noname -0.0295 18 C15 17.9006 -29.8982 3.6262 C.2 1 noname -0.1054 19 C16 18.0825 -26.2720 4.5023 C.2 1 noname -0.0138 20 C17 19.8216 -27.9190 4.8713 C.2 1 noname -0.0550 21 C18 18.7825 -25.3369 5.2944 C.2 1 noname 0.0047 22 C19 20.5236 -26.9999 5.6684 C.2 1 noname -0.0468 23 O2 18.3364 -24.0698 5.5455 O.3 1 noname -0.2769 24 C20 20.0055 -25.7119 5.8735 C.2 1 noname -0.0267 25 C21 17.1314 -23.5507 4.9765 C.3 1 noname 0.0423 26 H1 18.3018 -21.5321 -0.7241 H 1 noname 0.0535 27 H2 17.7968 -22.6251 0.5778 H 1 noname 0.0535 28 H3 18.5898 -23.2751 -0.8821 H 1 noname 0.0535 29 H4 17.1787 -24.9332 0.1278 H 1 noname 0.0656 30 H5 14.3076 -22.9431 -2.1772 H 1 noname 0.0650 31 H6 12.8554 -24.8721 -2.0461 H 1 noname 0.0623 32 H7 13.5315 -26.8192 -0.8220 H 1 noname 0.0629 33 H8 14.8095 -28.6753 -0.6700 H 1 noname 0.0846 34 H9 17.0426 -26.2251 1.9411 H 1 noname 0.0637 35 H10 16.9725 -31.4332 2.5992 H 1 noname 0.1537 36 H11 18.4035 -30.4032 4.3563 H 1 noname 0.0796 37 H12 17.1804 -26.0019 4.1133 H 1 noname 0.0656 38 H13 20.2245 -28.8460 4.7273 H 1 noname 0.0629 39 H14 21.4116 -27.2659 6.0944 H 1 noname 0.0623 40 H15 20.5205 -25.0448 6.4495 H 1 noname 0.0650 41 H16 16.9983 -22.5216 5.3115 H 1 noname 0.0535 42 H17 17.1913 -23.5617 3.8875 H 1 noname 0.0535 43 H18 16.2743 -24.1407 5.3035 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 26 1 6 3 27 1 7 3 28 1 8 4 6 1 9 4 29 1 10 5 7 2 11 5 30 1 12 6 8 1 13 6 9 2 14 7 9 1 15 7 31 1 16 8 10 2 17 8 11 1 18 9 32 1 19 10 12 1 20 10 33 1 21 11 13 2 22 11 34 1 23 12 14 2 24 13 15 1 25 13 14 1 26 14 16 1 27 15 17 1 28 15 18 2 29 16 18 1 30 16 35 1 31 17 19 2 32 17 20 1 33 18 36 1 34 19 21 1 35 19 37 1 36 20 22 2 37 20 38 1 38 21 23 1 39 21 24 2 40 22 24 1 41 22 39 1 42 23 25 1 43 24 40 1 44 25 41 1 45 25 42 1 46 25 43 1 @SUBSTRUCTURE 1 noname 1