@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439520 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 8.9029 -16.9717 2.5506 O.2 1 noname -0.2747 2 C1 8.9419 -17.3957 1.3756 C.2 1 noname 0.0382 3 N1 8.3538 -16.7666 0.3246 N.3 1 noname -0.1346 4 N2 9.6169 -18.5457 1.1827 N.3 1 noname -0.0587 5 C2 7.6448 -15.6025 0.2977 C.2 1 noname -0.0062 6 C3 9.7669 -19.1617 -0.0873 C.3 1 noname 0.0011 7 C4 7.1607 -15.2095 -0.9643 C.2 1 noname -0.0227 8 C5 7.3657 -14.7754 1.4077 C.2 1 noname -0.0227 9 C6 10.5889 -20.4467 0.0607 C.3 1 noname -0.0521 10 C7 6.4246 -14.0234 -1.1202 C.2 1 noname -0.0148 11 C8 6.6296 -13.5883 1.2528 C.2 1 noname -0.0148 12 C9 6.1486 -13.1903 -0.0142 C.2 1 noname -0.0189 13 C10 5.4135 -11.9892 -0.1721 C.2 1 noname 0.0375 14 N3 4.9605 -11.6041 -1.3961 N.2 1 noname -0.2404 15 N4 5.1574 -11.1741 0.8839 N.2 1 noname -0.2507 16 C11 4.2604 -10.4640 -1.6501 C.2 1 noname 0.0362 17 C12 4.4364 -10.0480 0.7059 C.2 1 noname 0.0394 18 N5 4.0343 -10.1660 -2.9721 N.3 1 noname -0.0863 19 C13 3.9253 -9.6650 -0.5320 C.2 1 noname -0.0017 20 C14 4.0263 -9.1199 1.6460 C.2 1 noname 0.0009 21 C15 3.9873 -11.2070 -3.9651 C.3 1 noname 0.0366 22 C16 4.0243 -8.8199 -3.4681 C.3 1 noname 0.0285 23 N6 3.1252 -8.5879 -0.3329 N.3 1 noname -0.0409 24 C17 3.2122 -8.2268 0.9650 C.2 1 noname -0.0873 25 C18 5.1123 -10.9970 -4.9921 C.3 1 noname 0.0625 26 C19 2.6192 -11.2150 -4.6681 C.3 1 noname -0.0469 27 C20 5.1233 -8.6398 -4.5281 C.3 1 noname 0.0599 28 C21 2.1822 -7.9938 -1.2189 C.3 1 noname -0.0641 29 O2 5.0412 -9.6699 -5.5091 O.3 1 noname -0.3783 30 H1 8.4588 -17.2116 -0.5303 H 1 noname 0.1384 31 H2 10.0219 -18.9687 1.9547 H 1 noname 0.1323 32 H3 8.7878 -19.4117 -0.4992 H 1 noname 0.0430 33 H4 10.2848 -18.4856 -0.7703 H 1 noname 0.0430 34 H5 7.3457 -15.7895 -1.7843 H 1 noname 0.0639 35 H6 7.6947 -15.0204 2.3398 H 1 noname 0.0639 36 H7 10.7038 -20.9167 -0.9162 H 1 noname 0.0243 37 H8 11.5749 -20.2107 0.4627 H 1 noname 0.0243 38 H9 10.0778 -21.1367 0.7327 H 1 noname 0.0243 39 H10 6.0926 -13.7723 -2.0533 H 1 noname 0.0630 40 H11 6.4496 -13.0132 2.0778 H 1 noname 0.0630 41 H12 4.2302 -9.1269 2.6451 H 1 noname 0.0659 42 H13 4.1172 -12.1990 -3.5281 H 1 noname 0.0492 43 H14 4.2302 -8.0898 -2.6870 H 1 noname 0.0459 44 H15 3.0592 -8.5958 -3.9220 H 1 noname 0.0459 45 H16 2.6981 -7.4587 1.3990 H 1 noname 0.0792 46 H17 6.0773 -11.1489 -4.5081 H 1 noname 0.0582 47 H18 5.0083 -11.7119 -5.8091 H 1 noname 0.0582 48 H19 2.5641 -12.0680 -5.3441 H 1 noname 0.0247 49 H20 1.8271 -11.2989 -3.9230 H 1 noname 0.0247 50 H21 2.4791 -10.2989 -5.2421 H 1 noname 0.0247 51 H22 6.1013 -8.6788 -4.0450 H 1 noname 0.0580 52 H23 5.0063 -7.6708 -5.0121 H 1 noname 0.0580 53 H24 1.2551 -7.7718 -0.6869 H 1 noname 0.0436 54 H25 2.5841 -7.0627 -1.6209 H 1 noname 0.0436 55 H26 1.9331 -8.6728 -2.0339 H 1 noname 0.0436 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 30 1 6 4 6 1 7 4 31 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 32 1 12 6 33 1 13 7 10 1 14 7 34 1 15 8 11 2 16 8 35 1 17 9 36 1 18 9 37 1 19 9 38 1 20 10 12 2 21 10 39 1 22 11 12 1 23 11 40 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 20 41 1 38 21 25 1 39 21 26 1 40 21 42 1 41 22 27 1 42 22 43 1 43 22 44 1 44 23 28 1 45 23 24 1 46 24 45 1 47 25 29 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 26 50 1 53 27 29 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @SUBSTRUCTURE 1 noname 1