@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446308 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 12.0699 -20.5269 -0.7840 O.3 1 noname -0.2600 2 C1 10.9829 -21.3398 -0.6950 C.2 1 noname 0.0400 3 C2 13.2859 -20.9298 -0.1460 C.3 1 noname 0.0930 4 C3 10.2158 -21.4008 0.4860 C.2 1 noname 0.0294 5 C4 10.5978 -22.0978 -1.8140 C.2 1 noname -0.0179 6 C5 14.2479 -19.8248 -0.1879 C.2 1 noname -0.0555 7 N1 10.5578 -20.6647 1.5730 N.2 1 noname -0.2197 8 C6 9.0668 -22.2278 0.5470 C.2 1 noname 0.0234 9 C7 9.4618 -22.9238 -1.7550 C.2 1 noname -0.0462 10 N2 14.0419 -18.6077 -0.7009 N.3 1 noname -0.0423 11 C8 15.5409 -19.8247 0.3170 C.2 1 noname 0.0195 12 C9 9.8748 -20.6517 2.7461 C.2 1 noname 0.0110 13 C10 8.3267 -22.2487 1.7431 C.2 1 noname -0.0326 14 C11 8.6957 -22.9898 -0.5779 C.2 1 noname -0.0454 15 C12 15.1559 -17.8836 -0.5248 C.2 1 noname -0.0502 16 N3 16.0899 -18.6197 0.1021 N.2 1 noname -0.2397 17 C13 10.3358 -19.8367 3.8151 C.2 1 noname -0.0584 18 C14 8.7237 -21.4667 2.8401 C.2 1 noname -0.0119 19 N4 11.4228 -19.0296 3.8652 N.3 1 noname -0.1051 20 C15 9.7307 -19.7126 5.0692 C.2 1 noname 0.0334 21 C16 11.4547 -18.4636 5.0942 C.2 1 noname 0.0129 22 C17 12.3787 -18.7546 2.9322 C.2 1 noname -0.0634 23 N5 10.4237 -18.8686 5.8463 N.2 1 noname -0.2185 24 C18 12.4687 -17.5735 5.4713 C.2 1 noname 0.0276 25 C19 13.4227 -17.8695 3.2512 C.2 1 noname -0.0170 26 C20 13.4717 -17.2735 4.5263 C.2 1 noname 0.0526 27 O2 14.5086 -16.4184 4.7703 O.3 1 noname -0.2656 28 C21 14.6776 -15.7564 6.0274 C.3 1 noname 0.0768 29 C22 15.9136 -14.8533 5.9574 C.3 1 noname 0.0703 30 O3 16.0736 -14.1783 7.2025 O.3 1 noname -0.3821 31 C23 17.1786 -13.2852 7.3066 C.3 1 noname 0.0357 32 H1 13.1039 -21.1938 0.8970 H 1 noname 0.0637 33 H2 13.7039 -21.7928 -0.6679 H 1 noname 0.0637 34 H3 11.1448 -22.0488 -2.6740 H 1 noname 0.0650 35 H4 9.1887 -23.4727 -2.5709 H 1 noname 0.0623 36 H5 13.2228 -18.3027 -1.1228 H 1 noname 0.1535 37 H6 15.9999 -20.6107 0.7801 H 1 noname 0.0857 38 H7 7.4927 -22.8327 1.8231 H 1 noname 0.0630 39 H8 7.8687 -23.5888 -0.5508 H 1 noname 0.0629 40 H9 15.2758 -16.9146 -0.8208 H 1 noname 0.1013 41 H10 8.1677 -21.4987 3.6952 H 1 noname 0.0646 42 H11 8.8806 -20.1916 5.3682 H 1 noname 0.0861 43 H12 12.3547 -19.1715 2.0042 H 1 noname 0.0797 44 H13 12.4737 -17.1595 6.4033 H 1 noname 0.0687 45 H14 14.1427 -17.6594 2.5592 H 1 noname 0.0663 46 H15 13.8035 -15.1413 6.2504 H 1 noname 0.0596 47 H16 14.8216 -16.4904 6.8225 H 1 noname 0.0596 48 H17 16.7936 -15.4633 5.7515 H 1 noname 0.0590 49 H18 15.7816 -14.1243 5.1564 H 1 noname 0.0590 50 H19 17.1795 -12.8292 8.2966 H 1 noname 0.0529 51 H20 18.1125 -13.8312 7.1636 H 1 noname 0.0529 52 H21 17.0955 -12.5022 6.5526 H 1 noname 0.0529 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 1 6 3 32 1 7 3 33 1 8 4 7 2 9 4 8 1 10 5 9 1 11 5 34 1 12 6 10 1 13 6 11 2 14 7 12 1 15 8 13 2 16 8 14 1 17 9 14 2 18 9 35 1 19 10 15 1 20 10 36 1 21 11 16 1 22 11 37 1 23 12 17 1 24 12 18 2 25 13 18 1 26 13 38 1 27 14 39 1 28 15 16 2 29 15 40 1 30 17 19 1 31 17 20 2 32 18 41 1 33 19 21 1 34 19 22 1 35 20 23 1 36 20 42 1 37 21 24 1 38 21 23 2 39 22 25 2 40 22 43 1 41 24 26 2 42 24 44 1 43 25 26 1 44 25 45 1 45 26 27 1 46 27 28 1 47 28 29 1 48 28 46 1 49 28 47 1 50 29 30 1 51 29 48 1 52 29 49 1 53 30 31 1 54 31 50 1 55 31 51 1 56 31 52 1 @SUBSTRUCTURE 1 noname 1