@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445227 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 15.2213 -6.6284 0.3481 O.3 1 noname -0.2757 2 C1 15.3533 -7.7894 -0.3328 C.2 1 noname 0.0266 3 C2 15.3752 -7.7783 -1.7367 C.2 1 noname 0.0240 4 C3 15.4653 -9.0074 0.3612 C.2 1 noname -0.0095 5 O2 15.2692 -6.6103 -2.4077 O.3 1 noname -0.2761 6 C4 15.5082 -8.9833 -2.4427 C.2 1 noname -0.0198 7 C5 15.5992 -10.2363 -0.3297 C.2 1 noname -0.0436 8 C6 15.6192 -10.1983 -1.7457 C.2 1 noname -0.0495 9 C7 15.7112 -11.4723 0.3772 C.2 1 noname -0.0365 10 C8 15.1581 -12.6722 -0.1396 C.2 1 noname 0.0060 11 C9 16.3821 -11.5512 1.6243 C.2 1 noname -0.0172 12 N1 15.2721 -13.8522 0.5263 N.2 1 noname -0.2514 13 C10 16.4681 -12.7802 2.3013 C.2 1 noname -0.0020 14 C11 15.9131 -13.9121 1.7143 C.2 1 noname 0.0613 15 C12 17.0560 -13.1732 3.5104 C.2 1 noname -0.0149 16 N2 16.1430 -14.9671 2.5024 N.3 1 noname -0.0445 17 C13 17.7350 -12.3911 4.4834 C.2 1 noname -0.0428 18 C14 16.8320 -14.5541 3.5794 C.2 1 noname -0.1073 19 C15 17.3750 -11.0471 4.7335 C.2 1 noname -0.0065 20 C16 18.7820 -12.9541 5.2515 C.2 1 noname -0.0462 21 C17 18.0499 -10.2850 5.7035 C.2 1 noname 0.0272 22 C18 19.4579 -12.1950 6.2215 C.2 1 noname -0.0191 23 O3 17.6859 -9.0029 5.9235 O.3 1 noname -0.2757 24 C19 19.0949 -10.8580 6.4476 C.2 1 noname 0.0267 25 O4 19.7418 -10.1229 7.3806 O.3 1 noname -0.2759 26 H1 15.2103 -6.7264 1.3231 H 1 noname 0.2183 27 H2 15.4352 -8.9903 1.3812 H 1 noname 0.0657 28 H3 15.1801 -5.8273 -1.8236 H 1 noname 0.2183 29 H4 15.5271 -8.9773 -3.4627 H 1 noname 0.0651 30 H5 15.7261 -11.0573 -2.2866 H 1 noname 0.0630 31 H6 14.6541 -12.6692 -1.0276 H 1 noname 0.0846 32 H7 16.8241 -10.7232 2.0243 H 1 noname 0.0637 33 H8 15.8620 -15.8780 2.3234 H 1 noname 0.1537 34 H9 17.1309 -15.1641 4.3414 H 1 noname 0.0796 35 H10 16.6029 -10.6130 4.2275 H 1 noname 0.0657 36 H11 19.0699 -13.9230 5.1035 H 1 noname 0.0630 37 H12 20.2139 -12.6180 6.7605 H 1 noname 0.0651 38 H13 18.2108 -8.5609 6.6255 H 1 noname 0.2183 39 H14 20.4548 -10.5999 7.8537 H 1 noname 0.2183 @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 2 16 9 11 1 17 10 12 1 18 10 31 1 19 11 13 2 20 11 32 1 21 12 14 2 22 13 15 1 23 13 14 1 24 14 16 1 25 15 17 1 26 15 18 2 27 16 18 1 28 16 33 1 29 17 19 2 30 17 20 1 31 18 34 1 32 19 21 1 33 19 35 1 34 20 22 2 35 20 36 1 36 21 23 1 37 21 24 2 38 22 24 1 39 22 37 1 40 23 38 1 41 24 25 1 42 25 39 1 @SUBSTRUCTURE 1 noname 1