@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443945 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 7.6414 -5.3794 2.6871 O.3 1 noname -0.3618 2 C1 8.6404 -4.4804 2.8752 C.2 1 noname 0.0595 3 C2 6.8404 -4.8384 1.7342 C.2 1 noname 0.0982 4 C3 9.7463 -4.5174 3.7342 C.2 1 noname 0.0951 5 C4 8.4803 -3.3694 2.0502 C.2 1 noname 0.1151 6 C5 7.3294 -3.6004 1.3173 C.2 1 noname 0.1034 7 C6 5.6644 -5.3424 1.1603 C.2 1 noname 0.0220 8 N1 10.5952 -3.4514 3.7142 N.2 1 noname -0.2067 9 N2 9.9163 -5.5963 4.5392 N.3 1 noname 0.0203 10 N3 9.3512 -2.3344 2.0573 N.2 1 noname -0.2095 11 N4 6.6994 -2.8694 0.3663 N.2 1 noname -0.2134 12 C7 5.0144 -4.5763 0.1723 C.2 1 noname -0.0070 13 C8 10.4162 -2.3774 2.8973 C.2 1 noname 0.0652 14 C9 10.9342 -5.8013 5.4152 C.2 1 noname -0.0126 15 C10 5.5583 -3.3323 -0.2125 C.2 1 noname 0.0088 16 C11 12.2771 -5.4843 5.1243 C.2 1 noname -0.0392 17 C12 10.6291 -6.4112 6.6462 C.2 1 noname -0.0392 18 C13 13.3010 -5.7422 6.0583 C.2 1 noname 0.0071 19 C14 11.6401 -6.6762 7.5932 C.2 1 noname 0.0071 20 O2 14.6180 -5.4482 5.8433 O.3 1 noname -0.2751 21 C15 12.9680 -6.3362 7.2873 C.2 1 noname -0.0236 22 O3 11.4120 -7.2561 8.8082 O.3 1 noname -0.2751 23 C16 15.0809 -4.8432 4.6334 C.3 1 noname 0.0423 24 C17 10.1031 -7.6071 9.2622 C.3 1 noname 0.0423 25 H1 5.2884 -6.2443 1.4513 H 1 noname 0.0651 26 H2 9.2212 -6.2723 4.5113 H 1 noname 0.1358 27 H3 4.1584 -4.9193 -0.2635 H 1 noname 0.0639 28 H4 11.0811 -1.6044 2.9183 H 1 noname 0.1062 29 H5 5.0943 -2.7753 -0.9304 H 1 noname 0.0839 30 H6 12.5110 -5.0703 4.2224 H 1 noname 0.0667 31 H7 9.6622 -6.6602 6.8542 H 1 noname 0.0667 32 H8 13.7049 -6.5271 7.9673 H 1 noname 0.0677 33 H9 16.1588 -4.6922 4.7054 H 1 noname 0.0535 34 H10 14.8728 -5.4931 3.7825 H 1 noname 0.0535 35 H11 14.5989 -3.8752 4.4854 H 1 noname 0.0535 36 H12 10.1830 -8.0430 10.2572 H 1 noname 0.0535 37 H13 9.4701 -6.7191 9.3163 H 1 noname 0.0535 38 H14 9.6520 -8.3400 8.5913 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 25 1 14 8 13 2 15 9 14 1 16 9 26 1 17 10 13 1 18 11 15 2 19 12 15 1 20 12 27 1 21 13 28 1 22 14 16 2 23 14 17 1 24 15 29 1 25 16 18 1 26 16 30 1 27 17 19 2 28 17 31 1 29 18 20 1 30 18 21 2 31 19 22 1 32 19 21 1 33 20 23 1 34 21 32 1 35 22 24 1 36 23 33 1 37 23 34 1 38 23 35 1 39 24 36 1 40 24 37 1 41 24 38 1 @SUBSTRUCTURE 1 noname 1