@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445228 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 8.6405 -9.6914 5.4924 O.3 1 noname -0.2757 2 C1 7.6015 -10.5473 5.6095 C.2 1 noname 0.0272 3 C2 7.1494 -10.9353 6.8815 C.2 1 noname 0.0267 4 C3 6.9774 -11.0523 4.4555 C.2 1 noname -0.0065 5 O2 7.7524 -10.4503 7.9905 O.3 1 noname -0.2759 6 C4 6.0744 -11.8323 6.9955 C.2 1 noname -0.0191 7 C5 5.8844 -11.9453 4.5495 C.2 1 noname -0.0428 8 C6 5.4513 -12.3332 5.8396 C.2 1 noname -0.0462 9 C7 5.2433 -12.4602 3.3916 C.2 1 noname -0.0149 10 C8 5.0483 -11.8612 2.1416 C.2 1 noname -0.0015 11 C9 4.6553 -13.7262 3.2716 C.2 1 noname -0.1074 12 C10 4.3813 -12.7752 1.3327 C.2 1 noname 0.0669 13 C11 5.3553 -10.5912 1.6246 C.2 1 noname -0.0119 14 N1 4.1563 -13.8912 2.0346 N.3 1 noname -0.0438 15 N2 4.0462 -12.4791 0.0567 N.2 1 noname -0.2500 16 C12 5.0182 -10.2722 0.2857 C.2 1 noname -0.0343 17 C13 4.3502 -11.2661 -0.4761 C.2 1 noname 0.0114 18 C14 5.3222 -8.9961 -0.2672 C.2 1 noname -0.0033 19 C15 6.5691 -8.3571 -0.0431 C.2 1 noname -0.0040 20 C16 4.3651 -8.3241 -1.0651 C.2 1 noname -0.0117 21 O3 7.5511 -8.9491 0.6798 O.3 1 noname -0.2849 22 C17 6.8361 -7.0901 -0.5921 C.2 1 noname -0.0191 23 C18 4.6331 -7.0591 -1.6131 C.2 1 noname -0.0111 24 C19 5.8701 -6.4401 -1.3750 C.2 1 noname -0.0244 25 O4 3.6960 -6.4420 -2.3660 O.3 1 noname -0.2877 26 H1 9.0035 -9.3954 6.3545 H 1 noname 0.2183 27 H2 7.3434 -10.7743 3.5455 H 1 noname 0.0657 28 H3 7.3783 -10.7792 8.8346 H 1 noname 0.2183 29 H4 5.7433 -12.1192 7.9166 H 1 noname 0.0651 30 H5 4.6663 -12.9772 5.9506 H 1 noname 0.0630 31 H6 4.6203 -14.4332 4.0066 H 1 noname 0.0796 32 H7 5.8032 -9.8952 2.2197 H 1 noname 0.0637 33 H8 3.7052 -14.6831 1.7057 H 1 noname 0.1537 34 H9 4.0901 -11.0830 -1.4461 H 1 noname 0.0846 35 H10 3.4531 -8.7481 -1.2441 H 1 noname 0.0657 36 H11 8.3721 -8.4210 0.7659 H 1 noname 0.2182 37 H12 7.7371 -6.6410 -0.4261 H 1 noname 0.0651 38 H13 6.0700 -5.5210 -1.7710 H 1 noname 0.0650 39 H14 3.9610 -5.5630 -2.7100 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 26 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 2 8 4 27 1 9 5 28 1 10 6 8 2 11 6 29 1 12 7 9 1 13 7 8 1 14 8 30 1 15 9 10 1 16 9 11 2 17 10 12 2 18 10 13 1 19 11 14 1 20 11 31 1 21 12 15 1 22 12 14 1 23 13 16 2 24 13 32 1 25 14 33 1 26 15 17 2 27 16 18 1 28 16 17 1 29 17 34 1 30 18 19 2 31 18 20 1 32 19 21 1 33 19 22 1 34 20 23 2 35 20 35 1 36 21 36 1 37 22 24 2 38 22 37 1 39 23 25 1 40 23 24 1 41 24 38 1 42 25 39 1 @SUBSTRUCTURE 1 noname 1