@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443930 47 52 1 SMALL USER_CHARGES @ATOM 1 O1 8.5411 -5.5720 -1.3909 O.3 1 noname -0.3598 2 C1 9.7270 -5.5040 -0.7349 C.2 1 noname 0.0606 3 C2 7.5900 -5.5010 -0.4259 C.2 1 noname 0.0986 4 C3 11.0390 -5.5319 -1.2248 C.2 1 noname 0.0953 5 C4 9.5370 -5.3869 0.6390 C.2 1 noname 0.1149 6 C5 8.1670 -5.3849 0.8351 C.2 1 noname 0.1003 7 C6 6.1940 -5.5279 -0.5418 C.2 1 noname 0.0318 8 N1 12.0519 -5.4379 -0.3178 N.2 1 noname -0.2068 9 N2 11.2349 -5.6359 -2.5628 N.3 1 noname 0.0148 10 N3 10.5709 -5.3009 1.5061 N.2 1 noname -0.2098 11 N4 7.4119 -5.2959 1.9541 N.2 1 noname -0.2097 12 C7 5.3850 -5.4409 0.6211 C.2 1 noname 0.0131 13 C8 11.8389 -5.3269 1.0211 C.2 1 noname 0.0652 14 C9 12.4309 -5.6668 -3.2047 C.2 1 noname -0.0414 15 C10 6.0539 -5.3198 1.8701 C.2 1 noname 0.0190 16 C11 3.9599 -5.4818 0.5411 C.2 1 noname -0.0388 17 C12 13.5448 -6.3938 -2.7337 C.2 1 noname -0.0458 18 C13 12.5358 -4.9758 -4.4267 C.2 1 noname -0.0458 19 C14 3.1549 -4.7598 1.4602 C.2 1 noname -0.0003 20 C15 3.3059 -6.2538 -0.4577 C.2 1 noname -0.0419 21 C16 14.7488 -6.4037 -3.4586 C.2 1 noname -0.0310 22 C17 13.7397 -4.9868 -5.1516 C.2 1 noname -0.0310 23 C18 1.7569 -4.8268 1.3652 C.2 1 noname 0.0355 24 C19 1.9009 -6.3128 -0.5427 C.2 1 noname -0.0132 25 C20 14.8557 -5.6957 -4.6746 C.2 1 noname -0.0223 26 O2 0.8338 -4.2247 2.1333 O.3 1 noname -0.2447 27 C21 1.1428 -5.5867 0.3843 C.2 1 noname 0.0353 28 O3 15.9907 -5.6557 -5.4335 O.3 1 noname -0.2811 29 C22 -0.4401 -4.6467 1.6233 C.3 1 noname 0.1587 30 O4 -0.1931 -5.4987 0.4943 O.3 1 noname -0.2449 31 C23 17.1976 -6.3156 -5.0455 C.3 1 noname 0.0423 32 H1 5.7769 -5.6039 -1.4708 H 1 noname 0.0658 33 H2 10.4409 -5.6418 -3.1187 H 1 noname 0.1358 34 H3 12.6318 -5.2618 1.6601 H 1 noname 0.1062 35 H4 5.5209 -5.2618 2.7382 H 1 noname 0.0846 36 H5 13.4828 -6.9227 -1.8636 H 1 noname 0.0640 37 H6 11.7357 -4.4568 -4.7906 H 1 noname 0.0640 38 H7 3.5719 -4.1807 2.1902 H 1 noname 0.0657 39 H8 3.8499 -6.7978 -1.1286 H 1 noname 0.0630 40 H9 15.5427 -6.9307 -3.0986 H 1 noname 0.0650 41 H10 13.8027 -4.4747 -6.0316 H 1 noname 0.0650 42 H11 1.4439 -6.8747 -1.2606 H 1 noname 0.0651 43 H12 -1.0252 -3.7786 1.3154 H 1 noname 0.0892 44 H13 -0.9821 -5.1996 2.3934 H 1 noname 0.0892 45 H14 17.9576 -6.1356 -5.8055 H 1 noname 0.0535 46 H15 17.5526 -5.9235 -4.0914 H 1 noname 0.0535 47 H16 17.0316 -7.3905 -4.9614 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 32 1 14 8 13 2 15 9 14 1 16 9 33 1 17 10 13 1 18 11 15 2 19 12 16 1 20 12 15 1 21 13 34 1 22 14 17 2 23 14 18 1 24 15 35 1 25 16 19 2 26 16 20 1 27 17 21 1 28 17 36 1 29 18 22 2 30 18 37 1 31 19 23 1 32 19 38 1 33 20 24 2 34 20 39 1 35 21 25 2 36 21 40 1 37 22 25 1 38 22 41 1 39 23 26 1 40 23 27 2 41 24 27 1 42 24 42 1 43 25 28 1 44 26 29 1 45 27 30 1 46 28 31 1 47 29 30 1 48 29 43 1 49 29 44 1 50 31 45 1 51 31 46 1 52 31 47 1 @SUBSTRUCTURE 1 noname 1