@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442814 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 10.5557 -7.0285 -4.3009 O.2 1 noname -0.2583 2 C1 11.3167 -7.4185 -5.1778 C.2 1 noname 0.0879 3 O2 10.8206 -7.7375 -6.3758 O.3 1 noname -0.2076 4 C2 12.6767 -7.5315 -4.9358 C.2 1 noname 0.0015 5 C3 9.4215 -7.6024 -6.6348 C.3 1 noname 0.0565 6 C4 13.2056 -7.3524 -3.6367 C.2 1 noname 0.0087 7 C5 13.5696 -7.8294 -5.9878 C.2 1 noname -0.0038 8 C6 9.1195 -8.0343 -8.0758 C.3 1 noname -0.0318 9 C7 14.5896 -7.4724 -3.3797 C.2 1 noname -0.0212 10 C8 14.9486 -7.9434 -5.7497 C.2 1 noname -0.0380 11 C9 9.8464 -7.1363 -9.0848 C.3 1 noname -0.0632 12 C10 15.0986 -7.2773 -2.0706 C.2 1 noname -0.0156 13 C11 15.4566 -7.7623 -4.4547 C.2 1 noname -0.0207 14 C12 15.8506 -8.2663 -1.3795 C.2 1 noname -0.0129 15 C13 14.8595 -6.0333 -1.4405 C.2 1 noname 0.0035 16 C14 16.3625 -7.9703 -0.1004 C.2 1 noname -0.0322 17 C15 16.1076 -9.6253 -1.9055 C.3 1 noname 0.0185 18 C16 15.3585 -5.7422 -0.1514 C.2 1 noname -0.0051 19 C17 16.1225 -6.7282 0.5045 C.2 1 noname -0.0090 20 N1 17.5266 -9.7773 -2.2334 N.3 1 noname -0.3264 21 C18 15.1095 -4.4922 0.4666 C.2 1 noname 0.0853 22 O3 15.9005 -4.0911 1.3516 O.2 1 noname -0.2775 23 N2 14.0204 -3.7611 0.0916 N.3 1 noname -0.1369 24 C19 13.5853 -2.5470 0.5386 C.2 1 noname -0.0021 25 C20 14.2003 -1.7599 1.5387 C.2 1 noname -0.0020 26 C21 12.4133 -2.0600 -0.0732 C.2 1 noname -0.0020 27 C22 13.6363 -0.5249 1.8937 C.2 1 noname 0.0044 28 C23 11.8862 -0.8189 0.3127 C.2 1 noname 0.0044 29 N3 12.5082 -0.0958 1.2758 N.2 1 noname -0.2556 30 H1 8.8585 -8.2364 -5.9477 H 1 noname 0.0573 31 H2 9.1155 -6.5633 -6.4957 H 1 noname 0.0573 32 H3 12.5696 -7.1384 -2.8656 H 1 noname 0.0637 33 H4 13.2206 -7.9634 -6.9378 H 1 noname 0.0631 34 H5 9.4384 -9.0673 -8.2157 H 1 noname 0.0287 35 H6 8.0444 -7.9683 -8.2487 H 1 noname 0.0287 36 H7 15.5826 -8.1563 -6.5207 H 1 noname 0.0623 37 H8 9.6014 -7.4572 -10.0978 H 1 noname 0.0231 38 H9 9.5324 -6.1002 -8.9507 H 1 noname 0.0231 39 H10 10.9244 -7.2102 -8.9357 H 1 noname 0.0231 40 H11 16.4626 -7.8403 -4.2996 H 1 noname 0.0629 41 H12 14.3225 -5.3192 -1.9385 H 1 noname 0.0637 42 H13 16.9085 -8.6712 0.4015 H 1 noname 0.0626 43 H14 15.8385 -10.3643 -1.1485 H 1 noname 0.0476 44 H15 15.5195 -9.8413 -2.7955 H 1 noname 0.0476 45 H16 16.5035 -6.5521 1.4366 H 1 noname 0.0630 46 H17 17.6415 -10.7133 -2.6284 H 1 noname 0.1187 47 H18 17.7305 -9.1122 -2.9824 H 1 noname 0.1187 48 H19 13.4713 -4.1661 -0.5963 H 1 noname 0.1374 49 H20 15.0473 -2.0669 2.0127 H 1 noname 0.0655 50 H21 11.9442 -2.6029 -0.7992 H 1 noname 0.0655 51 H22 14.0732 0.0501 2.6138 H 1 noname 0.0839 52 H23 11.0392 -0.4599 -0.1282 H 1 noname 0.0839 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 30 1 9 5 31 1 10 6 9 1 11 6 32 1 12 7 10 2 13 7 33 1 14 8 11 1 15 8 34 1 16 8 35 1 17 9 12 1 18 9 13 2 19 10 13 1 20 10 36 1 21 11 37 1 22 11 38 1 23 11 39 1 24 12 14 2 25 12 15 1 26 13 40 1 27 14 16 1 28 14 17 1 29 15 18 2 30 15 41 1 31 16 19 2 32 16 42 1 33 17 20 1 34 17 43 1 35 17 44 1 36 18 21 1 37 18 19 1 38 19 45 1 39 20 46 1 40 20 47 1 41 21 22 2 42 21 23 1 43 23 24 1 44 23 48 1 45 24 25 2 46 24 26 1 47 25 27 1 48 25 49 1 49 26 28 2 50 26 50 1 51 27 29 2 52 27 51 1 53 28 29 1 54 28 52 1 @SUBSTRUCTURE 1 noname 1