@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439166 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 20.8360 -9.8589 0.4309 O.2 1 noname -0.2599 2 C1 21.1369 -11.0418 0.3970 C.2 1 noname 0.0837 3 O2 21.5209 -11.5167 -0.7758 O.3 1 noname -0.2192 4 C2 21.0769 -11.8477 1.5210 C.2 1 noname -0.0014 5 C3 21.4718 -13.2026 1.4570 C.2 1 noname -0.0015 6 C4 20.6159 -11.3407 2.7570 C.2 1 noname -0.0106 7 C5 21.4078 -14.0375 2.5910 C.2 1 noname -0.0282 8 C6 20.5509 -12.1626 3.8930 C.2 1 noname -0.0408 9 C7 20.9448 -13.5075 3.8100 C.2 1 noname -0.0307 10 C8 21.8158 -15.4544 2.4901 C.3 1 noname 0.0018 11 N1 21.0197 -16.1794 1.5581 N.3 1 noname -0.0171 12 N2 21.4887 -16.7483 0.4922 N.2 1 noname -0.2925 13 C9 19.6958 -16.3953 1.6552 C.2 1 noname -0.0607 14 C10 20.4747 -17.3522 -0.1486 C.2 1 noname 0.0299 15 C11 19.2947 -17.1433 0.5552 C.2 1 noname 0.0139 16 C12 18.0038 -17.6042 0.2153 C.2 1 noname -0.0124 17 C13 16.7548 -17.1832 0.6833 C.2 1 noname -0.0009 18 C14 17.7207 -18.6151 -0.7085 C.2 1 noname -0.0951 19 C15 15.7878 -17.9531 0.0444 C.2 1 noname 0.0690 20 C16 16.3457 -16.1862 1.5853 C.2 1 noname -0.0098 21 N3 16.3927 -18.8091 -0.7865 N.3 1 noname -0.0338 22 N4 14.4698 -17.7771 0.2874 N.2 1 noname -0.2492 23 C17 14.9668 -15.9901 1.8474 C.2 1 noname -0.0334 24 C18 14.0467 -16.8281 1.1654 C.2 1 noname 0.0134 25 C19 14.5237 -14.9871 2.7514 C.2 1 noname 0.0125 26 C20 15.2906 -14.0811 3.4814 C.2 1 noname 0.0293 27 C21 13.2197 -14.6681 3.1174 C.2 1 noname -0.0685 28 N5 14.4856 -13.2961 4.2154 N.2 1 noname -0.2950 29 N6 13.2607 -13.6511 3.9934 N.3 1 noname -0.0247 30 C22 12.1297 -13.0451 4.5924 C.3 1 noname -0.0380 31 H1 21.5128 -10.8457 -1.4898 H 1 noname 0.2216 32 H2 21.8078 -13.5925 0.5751 H 1 noname 0.0634 33 H3 20.3229 -10.3647 2.8341 H 1 noname 0.0631 34 H4 20.2148 -11.7836 4.7790 H 1 noname 0.0622 35 H5 20.8917 -14.0995 4.6400 H 1 noname 0.0626 36 H6 22.8607 -15.4914 2.1741 H 1 noname 0.0540 37 H7 21.7447 -15.9464 3.4631 H 1 noname 0.0540 38 H8 19.1027 -16.0703 2.4172 H 1 noname 0.0816 39 H9 20.5636 -17.8722 -1.0225 H 1 noname 0.0863 40 H10 18.4137 -19.1410 -1.2414 H 1 noname 0.0796 41 H11 17.0437 -15.6001 2.0383 H 1 noname 0.0637 42 H12 15.9457 -19.4560 -1.3534 H 1 noname 0.1537 43 H13 13.0427 -16.7300 1.3175 H 1 noname 0.0846 44 H14 16.3075 -14.0131 3.4684 H 1 noname 0.0863 45 H15 12.3697 -15.1230 2.7824 H 1 noname 0.0815 46 H16 12.4476 -12.2421 5.2594 H 1 noname 0.0453 47 H17 11.4807 -12.6290 3.8205 H 1 noname 0.0453 48 H18 11.5757 -13.7860 5.1694 H 1 noname 0.0453 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 31 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 32 1 9 6 8 2 10 6 33 1 11 7 9 2 12 7 10 1 13 8 9 1 14 8 34 1 15 9 35 1 16 10 11 1 17 10 36 1 18 10 37 1 19 11 12 1 20 11 13 1 21 12 14 2 22 13 15 2 23 13 38 1 24 14 15 1 25 14 39 1 26 15 16 1 27 16 17 1 28 16 18 2 29 17 19 2 30 17 20 1 31 18 21 1 32 18 40 1 33 19 22 1 34 19 21 1 35 20 23 2 36 20 41 1 37 21 42 1 38 22 24 2 39 23 25 1 40 23 24 1 41 24 43 1 42 25 26 1 43 25 27 2 44 26 28 2 45 26 44 1 46 27 29 1 47 27 45 1 48 28 29 1 49 29 30 1 50 30 46 1 51 30 47 1 52 30 48 1 @SUBSTRUCTURE 1 noname 1