@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445230 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 16.8208 -2.8770 -0.1742 O.3 1 noname -0.2810 2 C1 15.5568 -2.7880 -0.6541 C.2 1 noname 0.0188 3 C2 14.5857 -3.7869 -0.3871 C.2 1 noname -0.0257 4 C3 15.2417 -1.6759 -1.4560 C.2 1 noname -0.0016 5 C4 14.8727 -4.9198 0.4289 C.2 1 noname -0.0347 6 C5 13.2997 -3.6329 -0.9570 C.2 1 noname -0.0308 7 C6 13.9587 -1.5409 -2.0080 C.2 1 noname 0.0063 8 C7 14.4176 -6.2158 0.0739 C.2 1 noname 0.0095 9 C8 15.6066 -4.7918 1.6339 C.2 1 noname -0.0139 10 C9 12.9876 -2.5218 -1.7580 C.2 1 noname -0.0409 11 O2 13.6537 -0.4738 -2.7789 O.3 1 noname -0.2845 12 N1 14.6766 -7.2957 0.8590 N.2 1 noname -0.2503 13 C10 15.8786 -5.9288 2.4140 C.2 1 noname -0.0016 14 C11 15.3856 -7.1617 2.0020 C.2 1 noname 0.0649 15 C12 16.5565 -6.1227 3.6230 C.2 1 noname -0.0151 16 N2 15.7235 -8.0866 2.9061 N.3 1 noname -0.0450 17 C13 17.2434 -5.1807 4.4350 C.2 1 noname -0.0511 18 C14 16.4175 -7.4907 3.8900 C.2 1 noname -0.1088 19 C15 17.9184 -4.0727 3.8721 C.2 1 noname -0.0331 20 C16 17.2884 -5.3436 5.8391 C.2 1 noname -0.0331 21 C17 18.5953 -3.1476 4.6861 C.2 1 noname -0.0269 22 C18 17.9653 -4.4216 6.6551 C.2 1 noname -0.0269 23 C19 18.6183 -3.3196 6.0782 C.2 1 noname 0.0036 24 O3 19.2712 -2.4286 6.8562 O.3 1 noname -0.2856 25 H1 17.4118 -2.1380 -0.4301 H 1 noname 0.2182 26 H2 15.9507 -0.9659 -1.6430 H 1 noname 0.0677 27 H3 12.5697 -4.3258 -0.7830 H 1 noname 0.0631 28 H4 13.8866 -6.3587 -0.7869 H 1 noname 0.0846 29 H5 15.9226 -3.8738 1.9460 H 1 noname 0.0637 30 H6 12.0526 -2.4268 -2.1559 H 1 noname 0.0650 31 H7 14.3876 0.1621 -2.9059 H 1 noname 0.2181 32 H8 15.5005 -9.0296 2.8601 H 1 noname 0.1537 33 H9 16.7984 -7.9747 4.7031 H 1 noname 0.0796 34 H10 17.9423 -3.9356 2.8612 H 1 noname 0.0630 35 H11 16.8174 -6.1326 6.2841 H 1 noname 0.0630 36 H12 19.0763 -2.3536 4.2622 H 1 noname 0.0650 37 H13 17.9813 -4.5526 7.6671 H 1 noname 0.0650 38 H14 19.2402 -2.6245 7.8162 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 25 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 2 8 4 26 1 9 5 8 2 10 5 9 1 11 6 10 2 12 6 27 1 13 7 11 1 14 7 10 1 15 8 12 1 16 8 28 1 17 9 13 2 18 9 29 1 19 10 30 1 20 11 31 1 21 12 14 2 22 13 15 1 23 13 14 1 24 14 16 1 25 15 17 1 26 15 18 2 27 16 18 1 28 16 32 1 29 17 19 2 30 17 20 1 31 18 33 1 32 19 21 1 33 19 34 1 34 20 22 2 35 20 35 1 36 21 23 2 37 21 36 1 38 22 23 1 39 22 37 1 40 23 24 1 41 24 38 1 @SUBSTRUCTURE 1 noname 1