@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439165 47 51 1 SMALL USER_CHARGES @ATOM 1 O1 28.9865 -13.2045 5.1635 O.2 1 noname -0.1447 2 N1 29.4035 -12.3015 4.4856 N.2 1 noname -0.0153 3 O2 28.7884 -11.2666 4.5406 O.3 1 noname -0.1447 4 C1 30.5004 -12.4495 3.6827 C.2 1 noname 0.0360 5 C2 31.1083 -13.7134 3.5108 C.2 1 noname 0.0300 6 C3 31.0543 -11.3465 2.9958 C.2 1 noname 0.0210 7 C4 32.2272 -13.8873 2.6709 C.2 1 noname -0.0194 8 C5 32.1752 -11.5024 2.1639 C.2 1 noname -0.0320 9 C6 32.7582 -12.7683 2.0010 C.2 1 noname -0.0225 10 C7 32.8201 -15.2292 2.4859 C.3 1 noname 0.0030 11 N2 32.1001 -16.0111 1.5360 N.3 1 noname -0.0171 12 N3 32.6090 -16.4561 0.4291 N.2 1 noname -0.2925 13 C8 30.8221 -16.4161 1.6470 C.2 1 noname -0.0607 14 C9 31.6691 -17.1590 -0.2247 C.2 1 noname 0.0299 15 C10 30.4921 -17.1430 0.5131 C.2 1 noname 0.0139 16 C11 29.2561 -17.7369 0.1822 C.2 1 noname -0.0124 17 C12 27.9792 -17.4339 0.6612 C.2 1 noname -0.0009 18 C13 29.0651 -18.7768 -0.7317 C.2 1 noname -0.0951 19 C14 27.0842 -18.3008 0.0443 C.2 1 noname 0.0690 20 C15 27.4881 -16.4649 1.5532 C.2 1 noname -0.0098 21 N4 27.7611 -19.1017 -0.7876 N.3 1 noname -0.0338 22 N5 25.7592 -18.2478 0.3043 N.2 1 noname -0.2492 23 C16 26.1012 -16.3969 1.8322 C.2 1 noname -0.0334 24 C17 25.2572 -17.3318 1.1763 C.2 1 noname 0.0134 25 C18 25.5781 -15.4229 2.7252 C.2 1 noname 0.0125 26 C19 24.2551 -15.2229 3.1123 C.2 1 noname 0.0293 27 C20 26.2670 -14.4339 3.4222 C.2 1 noname -0.0685 28 N6 24.1851 -14.1909 3.9692 N.2 1 noname -0.2950 29 N7 25.3830 -13.7309 4.1472 N.3 1 noname -0.0247 30 C21 25.7050 -12.6359 4.9862 C.3 1 noname -0.0380 31 H1 30.7253 -14.5223 4.0018 H 1 noname 0.0650 32 H2 30.6383 -10.4205 3.1008 H 1 noname 0.0647 33 H3 32.5621 -10.6954 1.6729 H 1 noname 0.0623 34 H4 33.5661 -12.8763 1.3870 H 1 noname 0.0626 35 H5 33.8510 -15.1282 2.1410 H 1 noname 0.0540 36 H6 32.8451 -15.7561 3.4429 H 1 noname 0.0540 37 H7 30.2101 -16.2250 2.4380 H 1 noname 0.0816 38 H8 31.8010 -17.6149 -1.1286 H 1 noname 0.0863 39 H9 29.8010 -19.2367 -1.2686 H 1 noname 0.0796 40 H10 28.1331 -15.8059 1.9862 H 1 noname 0.0637 41 H11 27.3731 -19.7957 -1.3415 H 1 noname 0.1537 42 H12 24.2512 -17.3277 1.3413 H 1 noname 0.0846 43 H13 23.4522 -15.7678 2.7983 H 1 noname 0.0863 44 H14 27.2719 -14.2619 3.3933 H 1 noname 0.0815 45 H15 24.8000 -12.2469 5.4562 H 1 noname 0.0453 46 H16 26.3979 -12.9579 5.7642 H 1 noname 0.0453 47 H17 26.1679 -11.8429 4.3983 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 5 31 1 8 6 8 2 9 6 32 1 10 7 9 2 11 7 10 1 12 8 9 1 13 8 33 1 14 9 34 1 15 10 11 1 16 10 35 1 17 10 36 1 18 11 12 1 19 11 13 1 20 12 14 2 21 13 15 2 22 13 37 1 23 14 15 1 24 14 38 1 25 15 16 1 26 16 17 1 27 16 18 2 28 17 19 2 29 17 20 1 30 18 21 1 31 18 39 1 32 19 22 1 33 19 21 1 34 20 23 2 35 20 40 1 36 21 41 1 37 22 24 2 38 23 25 1 39 23 24 1 40 24 42 1 41 25 26 1 42 25 27 2 43 26 28 2 44 26 43 1 45 27 29 1 46 27 44 1 47 28 29 1 48 29 30 1 49 30 45 1 50 30 46 1 51 30 47 1 @SUBSTRUCTURE 1 noname 1