@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445144 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 31.8999 -4.8214 -2.9445 S.3 1 noname -0.1312 2 C1 32.0488 -5.2213 -1.2635 C.2 1 noname 0.1164 3 C2 30.8129 -6.1613 -3.0635 C.2 1 noname 0.0982 4 N1 31.3268 -6.2792 -0.8635 N.2 1 noname -0.1714 5 N2 32.8147 -4.5533 -0.3756 N.3 1 noname -0.0936 6 C3 30.6179 -6.8312 -1.8605 C.2 1 noname 0.0847 7 C4 33.5756 -3.4733 -0.6595 C.2 1 noname 0.1372 8 C5 29.7819 -7.9441 -1.6774 C.2 1 noname 0.1227 9 O1 33.6486 -2.9733 -1.8044 O.2 1 noname -0.2752 10 C6 34.3466 -2.8633 0.4234 C.3 1 noname 0.0099 11 O2 29.1238 -8.4060 -2.6403 O.2 1 noname -0.2647 12 N3 29.6918 -8.4880 -0.4374 N.3 1 noname -0.1229 13 C7 28.8918 -9.5289 -0.1064 C.2 1 noname 0.0022 14 C8 27.7018 -9.3719 0.6585 C.2 1 noname 0.0092 15 C9 29.2348 -10.8008 -0.6053 C.2 1 noname 0.0183 16 N4 27.3018 -8.1649 1.2106 N.3 1 noname -0.1246 17 C10 26.8958 -10.5198 0.8476 C.2 1 noname -0.0264 18 N5 28.4297 -11.8647 -0.3803 N.2 1 noname -0.2817 19 C11 28.2067 -7.1359 1.6356 C.3 1 noname 0.0031 20 C12 25.9228 -7.8259 1.4436 C.3 1 noname 0.0031 21 C13 27.2797 -11.7617 0.3217 C.2 1 noname -0.0075 22 C14 27.9727 -5.8579 0.8157 C.3 1 noname -0.0400 23 C15 25.5648 -6.5479 0.6637 C.3 1 noname -0.0400 24 C16 26.5217 -5.3989 1.0127 C.3 1 noname -0.0508 25 H1 30.3589 -6.4283 -3.9374 H 1 noname 0.0765 26 H2 32.8167 -4.8743 0.5383 H 1 noname 0.1394 27 H3 34.9045 -2.0043 0.0484 H 1 noname 0.0324 28 H4 33.6685 -2.5333 1.2114 H 1 noname 0.0324 29 H5 35.0455 -3.5942 0.8294 H 1 noname 0.0324 30 H6 30.2208 -8.0800 0.2645 H 1 noname 0.1376 31 H7 30.0847 -10.9238 -1.1573 H 1 noname 0.0856 32 H8 26.0438 -10.4757 1.4036 H 1 noname 0.0656 33 H9 28.0017 -6.9099 2.6836 H 1 noname 0.0434 34 H10 29.2526 -7.4238 1.5866 H 1 noname 0.0434 35 H11 25.7658 -7.6538 2.5096 H 1 noname 0.0434 36 H12 25.2248 -8.5928 1.1127 H 1 noname 0.0434 37 H13 26.6987 -12.5866 0.4757 H 1 noname 0.0839 38 H14 28.1516 -6.0589 -0.2401 H 1 noname 0.0280 39 H15 28.6536 -5.0759 1.1527 H 1 noname 0.0280 40 H16 25.6298 -6.7548 -0.4051 H 1 noname 0.0280 41 H17 24.5428 -6.2518 0.9037 H 1 noname 0.0280 42 H18 26.3717 -5.1059 2.0527 H 1 noname 0.0267 43 H19 26.3177 -4.5439 0.3678 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 25 1 7 4 6 1 8 5 7 1 9 5 26 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 11 2 14 8 12 1 15 10 27 1 16 10 28 1 17 10 29 1 18 12 13 1 19 12 30 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 31 1 26 16 19 1 27 16 20 1 28 17 21 2 29 17 32 1 30 18 21 1 31 19 22 1 32 19 33 1 33 19 34 1 34 20 23 1 35 20 35 1 36 20 36 1 37 21 37 1 38 22 24 1 39 22 38 1 40 22 39 1 41 23 24 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 @SUBSTRUCTURE 1 noname 1