@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439428 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 8.3575 -14.2543 -2.4844 O.2 1 noname -0.2956 2 C1 7.2294 -14.2673 -1.9383 C.2 1 noname 0.0143 3 N1 6.3834 -15.2852 -2.2373 N.3 1 noname -0.0711 4 C2 6.8564 -13.2352 -1.0393 C.2 1 noname -0.0040 5 C3 6.6933 -16.3522 -3.1303 C.3 1 noname 0.0626 6 C4 7.7543 -12.1821 -0.7452 C.2 1 noname 0.0017 7 C5 5.5893 -13.2312 -0.4122 C.2 1 noname -0.0101 8 C6 7.7313 -17.2572 -2.5762 C.2 1 noname -0.0463 9 C7 5.3973 -17.1301 -3.4333 C.3 1 noname 0.0632 10 C8 7.4043 -11.1501 0.1497 C.2 1 noname -0.0533 11 C9 5.2253 -12.2111 0.4817 C.2 1 noname 0.0033 12 C10 7.5412 -17.8991 -1.3332 C.2 1 noname -0.0516 13 C11 8.9313 -17.4821 -3.2842 C.2 1 noname -0.0516 14 O2 4.4402 -16.2631 -4.0282 O.3 1 noname -0.3942 15 N2 8.2233 -10.1090 0.4757 N.3 1 noname 0.0229 16 C12 6.1253 -11.1731 0.7648 C.2 1 noname 0.0463 17 C13 8.5292 -18.7501 -0.8102 C.2 1 noname -0.0591 18 C14 9.9202 -18.3331 -2.7612 C.2 1 noname -0.0591 19 C15 7.8732 -9.1300 1.3388 C.2 1 noname -0.0238 20 C16 9.4683 -9.8179 0.0628 C.2 1 noname -0.0435 21 N3 5.7862 -10.1820 1.6308 N.2 1 noname -0.2160 22 C17 9.7191 -18.9681 -1.5241 C.2 1 noname -0.0612 23 N4 8.8562 -8.2249 1.4888 N.2 1 noname -0.2058 24 C18 6.6112 -9.1519 1.9519 C.2 1 noname 0.0795 25 C19 9.8553 -8.6449 0.6969 C.2 1 noname 0.0251 26 N5 6.2501 -8.1779 2.8139 N.3 1 noname -0.0882 27 C20 4.9941 -8.1308 3.4759 C.3 1 noname 0.0130 28 C21 4.8810 -9.2408 4.5410 C.3 1 noname -0.0349 29 C22 4.8540 -6.7548 4.1500 C.3 1 noname -0.0349 30 C23 3.5430 -9.1368 5.2900 C.3 1 noname -0.0255 31 C24 3.5140 -6.6487 4.8950 C.3 1 noname -0.0255 32 C25 3.4019 -7.7577 5.9511 C.3 1 noname 0.0542 33 O3 2.1379 -7.6717 6.5941 O.3 1 noname -0.3930 34 H1 5.4973 -15.2742 -1.8473 H 1 noname 0.1321 35 H2 7.0343 -15.9222 -4.0762 H 1 noname 0.0544 36 H3 8.6743 -12.1651 -1.1862 H 1 noname 0.0651 37 H4 4.9153 -13.9751 -0.5992 H 1 noname 0.0631 38 H5 5.6092 -17.9461 -4.1272 H 1 noname 0.0583 39 H6 4.9752 -17.5421 -2.5152 H 1 noname 0.0583 40 H7 4.3052 -12.2270 0.9248 H 1 noname 0.0646 41 H8 6.6832 -17.7421 -0.8052 H 1 noname 0.0626 42 H9 9.0872 -17.0231 -4.1812 H 1 noname 0.0626 43 H10 3.5931 -16.6961 -4.2642 H 1 noname 0.2101 44 H11 8.3831 -19.2081 0.0898 H 1 noname 0.0622 45 H12 10.7852 -18.4890 -3.2801 H 1 noname 0.0622 46 H13 10.0342 -10.3549 -0.5961 H 1 noname 0.0812 47 H14 10.4371 -19.5850 -1.1441 H 1 noname 0.0622 48 H15 10.7542 -8.1769 0.5799 H 1 noname 0.0853 49 H16 6.8821 -7.4578 2.9699 H 1 noname 0.1300 50 H17 4.1900 -8.2438 2.7460 H 1 noname 0.0468 51 H18 4.9390 -10.2188 4.0651 H 1 noname 0.0283 52 H19 5.7020 -9.1458 5.2541 H 1 noname 0.0283 53 H20 5.6710 -6.6077 4.8580 H 1 noname 0.0283 54 H21 4.8990 -5.9737 3.3900 H 1 noname 0.0283 55 H22 3.4999 -9.9107 6.0571 H 1 noname 0.0293 56 H23 2.7239 -9.2887 4.5871 H 1 noname 0.0293 57 H24 3.4499 -5.6756 5.3831 H 1 noname 0.0293 58 H25 2.6949 -6.7427 4.1801 H 1 noname 0.0293 59 H26 4.1879 -7.6316 6.6971 H 1 noname 0.0600 60 H27 1.9768 -6.8236 7.0572 H 1 noname 0.2104 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 9 1 10 5 35 1 11 6 10 1 12 6 36 1 13 7 11 2 14 7 37 1 15 8 12 2 16 8 13 1 17 9 14 1 18 9 38 1 19 9 39 1 20 10 15 1 21 10 16 2 22 11 16 1 23 11 40 1 24 12 17 1 25 12 41 1 26 13 18 2 27 13 42 1 28 14 43 1 29 15 19 1 30 15 20 1 31 16 21 1 32 17 22 2 33 17 44 1 34 18 22 1 35 18 45 1 36 19 23 2 37 19 24 1 38 20 25 2 39 20 46 1 40 21 24 2 41 22 47 1 42 23 25 1 43 24 26 1 44 25 48 1 45 26 27 1 46 26 49 1 47 27 28 1 48 27 29 1 49 27 50 1 50 28 30 1 51 28 51 1 52 28 52 1 53 29 31 1 54 29 53 1 55 29 54 1 56 30 32 1 57 30 55 1 58 30 56 1 59 31 32 1 60 31 57 1 61 31 58 1 62 32 33 1 63 32 59 1 64 33 60 1 @SUBSTRUCTURE 1 noname 1