@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445229 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 39.4334 -3.5720 4.7065 O.3 1 noname -0.2757 2 C1 38.5633 -4.5290 5.0995 C.2 1 noname 0.0272 3 C2 38.3593 -4.7730 6.4676 C.2 1 noname 0.0267 4 C3 37.8693 -5.2820 4.1376 C.2 1 noname -0.0065 5 O2 39.0283 -4.0469 7.3927 O.3 1 noname -0.2759 6 C4 37.4612 -5.7760 6.8697 C.2 1 noname -0.0191 7 C5 36.9502 -6.2860 4.5226 C.2 1 noname -0.0428 8 C6 36.7672 -6.5259 5.9047 C.2 1 noname -0.0462 9 C7 36.2422 -7.0540 3.5596 C.2 1 noname -0.0149 10 C8 35.7851 -6.6859 2.2896 C.2 1 noname -0.0016 11 C9 35.8491 -8.3900 3.7027 C.2 1 noname -0.1074 12 C10 35.1650 -7.7949 1.7247 C.2 1 noname 0.0649 13 C11 35.8141 -5.4798 1.5666 C.2 1 noname -0.0139 14 N1 35.2180 -8.8090 2.5937 N.3 1 noname -0.0440 15 N2 34.6180 -7.7478 0.4887 N.2 1 noname -0.2503 16 C12 35.2540 -5.4207 0.2676 C.2 1 noname -0.0347 17 C13 34.6529 -6.6017 -0.2412 C.2 1 noname 0.0095 18 C14 35.2780 -4.2167 -0.4943 C.2 1 noname -0.0257 19 C15 36.4270 -3.3846 -0.5492 C.2 1 noname 0.0188 20 C16 34.1319 -3.8166 -1.2232 C.2 1 noname -0.0308 21 O3 37.5740 -3.7136 0.0927 O.3 1 noname -0.2810 22 C17 36.4179 -2.1955 -1.3002 C.2 1 noname -0.0016 23 C18 34.1258 -2.6285 -1.9732 C.2 1 noname -0.0409 24 C19 35.2689 -1.8154 -2.0101 C.2 1 noname 0.0063 25 O4 35.2568 -0.6723 -2.7311 O.3 1 noname -0.2845 26 H1 39.8654 -3.1040 5.4516 H 1 noname 0.2183 27 H2 38.0572 -5.1010 3.1516 H 1 noname 0.0657 28 H3 38.8262 -4.2849 8.3218 H 1 noname 0.2183 29 H4 37.3102 -5.9599 7.8618 H 1 noname 0.0651 30 H5 36.1151 -7.2449 6.2238 H 1 noname 0.0630 31 H6 36.0281 -8.9739 4.5207 H 1 noname 0.0796 32 H7 36.2250 -4.6457 1.9867 H 1 noname 0.0637 33 H8 34.8560 -9.6969 2.4477 H 1 noname 0.1537 34 H9 34.2379 -6.6077 -1.1742 H 1 noname 0.0846 35 H10 33.2828 -4.3836 -1.2052 H 1 noname 0.0631 36 H11 38.3049 -3.0695 -0.0151 H 1 noname 0.2182 37 H12 37.2509 -1.6084 -1.3331 H 1 noname 0.0677 38 H13 33.2888 -2.3554 -2.4882 H 1 noname 0.0650 39 H14 36.0918 -0.1613 -2.7001 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 24 1 40 23 38 1 41 24 25 1 42 25 39 1 @SUBSTRUCTURE 1 noname 1