@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444059 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 23.0758 -2.7534 3.2869 O.3 1 noname -0.3962 2 C1 22.8577 -4.1194 2.9630 C.3 1 noname 0.0444 3 C2 22.8747 -4.2904 1.4380 C.3 1 noname -0.0168 4 C3 22.5896 -5.7443 1.0330 C.3 1 noname 0.0036 5 N1 23.6036 -6.5963 1.5421 N.3 1 noname -0.0998 6 C4 23.6255 -7.9383 1.3531 C.2 1 noname 0.0570 7 N2 22.6125 -8.4583 0.6172 N.2 1 noname -0.2440 8 C5 24.6415 -8.7803 1.8802 C.2 1 noname -0.0155 9 C6 22.5114 -9.7762 0.3452 C.2 1 noname 0.0848 10 C7 25.7395 -8.3032 2.6742 C.2 1 noname 0.0186 11 C8 24.4915 -10.1523 1.5652 C.2 1 noname 0.0279 12 N3 23.4554 -10.6082 0.8253 N.2 1 noname -0.2673 13 N4 21.4984 -10.2762 -0.3846 N.3 1 noname -0.0692 14 N5 25.8314 -6.9781 2.9772 N.2 1 noname -0.2427 15 C9 26.7665 -9.1362 3.1843 C.2 1 noname -0.0146 16 C10 20.4663 -9.4661 -0.9256 C.3 1 noname 0.0029 17 C11 26.8154 -6.4091 3.7163 C.2 1 noname 0.0003 18 C12 27.8074 -8.5901 3.9533 C.2 1 noname -0.0379 19 C13 19.4522 -10.3321 -1.6866 C.3 1 noname -0.0404 20 C14 27.8394 -7.2161 4.2264 C.2 1 noname -0.0291 21 C15 18.7222 -11.2971 -0.7385 C.3 1 noname -0.0549 22 C16 17.6881 -12.1291 -1.5075 C.3 1 noname -0.0653 23 H1 23.0778 -2.5614 4.2480 H 1 noname 0.2100 24 H2 21.8917 -4.4344 3.3580 H 1 noname 0.0563 25 H3 23.6467 -4.7234 3.4140 H 1 noname 0.0563 26 H4 23.8507 -3.9923 1.0520 H 1 noname 0.0303 27 H5 22.1106 -3.6473 1.0000 H 1 noname 0.0303 28 H6 22.5666 -5.8103 -0.0559 H 1 noname 0.0433 29 H7 21.6175 -6.0443 1.4301 H 1 noname 0.0433 30 H8 24.3155 -6.1882 2.0541 H 1 noname 0.1296 31 H9 25.1625 -10.8433 1.8933 H 1 noname 0.0848 32 H10 21.4753 -11.2322 -0.5446 H 1 noname 0.1312 33 H11 26.7784 -10.1392 3.0063 H 1 noname 0.0645 34 H12 19.9522 -8.9321 -0.1236 H 1 noname 0.0433 35 H13 20.8982 -8.7401 -1.6166 H 1 noname 0.0433 36 H14 26.8094 -5.4050 3.8974 H 1 noname 0.0839 37 H15 28.5434 -9.1961 4.3144 H 1 noname 0.0623 38 H16 18.7202 -9.6770 -2.1615 H 1 noname 0.0279 39 H17 19.9702 -10.9011 -2.4595 H 1 noname 0.0279 40 H18 28.5923 -6.8120 4.7834 H 1 noname 0.0638 41 H19 19.4432 -11.9690 -0.2724 H 1 noname 0.0264 42 H20 18.2131 -10.7250 0.0385 H 1 noname 0.0264 43 H21 17.1801 -12.8030 -0.8174 H 1 noname 0.0230 44 H22 16.9541 -11.4690 -1.9704 H 1 noname 0.0230 45 H23 18.1871 -12.7140 -2.2795 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 23 1 3 2 3 1 4 2 24 1 5 2 25 1 6 3 4 1 7 3 26 1 8 3 27 1 9 4 5 1 10 4 28 1 11 4 29 1 12 5 6 1 13 5 30 1 14 6 7 2 15 6 8 1 16 7 9 1 17 8 10 1 18 8 11 2 19 9 12 2 20 9 13 1 21 10 14 2 22 10 15 1 23 11 12 1 24 11 31 1 25 13 16 1 26 13 32 1 27 14 17 1 28 15 18 2 29 15 33 1 30 16 19 1 31 16 34 1 32 16 35 1 33 17 20 2 34 17 36 1 35 18 20 1 36 18 37 1 37 19 21 1 38 19 38 1 39 19 39 1 40 20 40 1 41 21 22 1 42 21 41 1 43 21 42 1 44 22 43 1 45 22 44 1 46 22 45 1 @SUBSTRUCTURE 1 noname 1