@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445150 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 19.4397 -4.9461 4.8576 O.2 1 noname -0.2630 2 C1 19.1397 -3.7300 4.8356 C.2 1 noname 0.1226 3 N1 18.4466 -3.1690 3.8006 N.3 1 noname -0.1303 4 C2 19.5416 -2.8930 5.9007 C.2 1 noname 0.0589 5 C3 17.9445 -3.7149 2.6486 C.2 1 noname -0.0323 6 N2 19.2226 -1.5709 5.8478 N.2 1 noname -0.2000 7 C4 20.2656 -3.3339 7.0348 C.2 1 noname 0.0958 8 C5 17.2945 -2.8508 1.7146 C.2 1 noname -0.0095 9 C6 17.9745 -5.1079 2.3917 C.2 1 noname -0.0390 10 C7 19.5525 -0.6718 6.8068 C.2 1 noname 0.0049 11 N3 20.5955 -2.4348 7.9949 N.2 1 noname -0.2384 12 N4 20.6505 -4.6059 7.2229 N.3 1 noname -0.0995 13 N5 17.2774 -1.4657 1.8187 N.3 1 noname -0.1276 14 C8 16.6544 -3.4378 0.5956 C.2 1 noname -0.0609 15 C9 17.3505 -5.6569 1.2637 C.2 1 noname -0.0847 16 C10 20.2665 -1.1228 7.9239 C.2 1 noname 0.0399 17 C11 16.2093 -0.6517 1.2997 C.3 1 noname 0.0031 18 C12 18.3534 -0.6916 2.3687 C.3 1 noname 0.0031 19 C13 16.6794 -4.8198 0.3677 C.2 1 noname -0.0641 20 C14 15.6273 0.2353 2.4148 C.3 1 noname -0.0400 21 C15 17.8483 0.1353 3.5608 C.3 1 noname -0.0400 22 C16 16.7283 1.0694 3.0849 C.3 1 noname -0.0508 23 H1 18.2865 -2.2199 3.9047 H 1 noname 0.1375 24 H2 18.4275 -5.7539 3.0327 H 1 noname 0.0639 25 H3 19.2855 0.3082 6.7158 H 1 noname 0.0856 26 H4 21.1445 -4.8469 8.0220 H 1 noname 0.1258 27 H5 20.4365 -5.2819 6.5609 H 1 noname 0.1258 28 H6 16.1994 -2.8538 -0.1042 H 1 noname 0.0639 29 H7 17.3774 -6.6639 1.1027 H 1 noname 0.0623 30 H8 20.5335 -0.4787 8.6690 H 1 noname 0.0856 31 H9 16.5933 -0.0166 0.4997 H 1 noname 0.0434 32 H10 15.3763 -1.2336 0.9077 H 1 noname 0.0434 33 H11 19.2164 -1.2856 2.6628 H 1 noname 0.0434 34 H12 18.7044 0.0003 1.6008 H 1 noname 0.0434 35 H13 16.2223 -5.2128 -0.4562 H 1 noname 0.0623 36 H14 15.1542 -0.4005 3.1649 H 1 noname 0.0280 37 H15 14.8762 0.9034 1.9918 H 1 noname 0.0280 38 H16 17.4553 -0.5275 4.3319 H 1 noname 0.0280 39 H17 18.6673 0.7254 3.9739 H 1 noname 0.0280 40 H18 16.3132 1.6074 3.9369 H 1 noname 0.0267 41 H19 17.1313 1.7855 2.3679 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 12 1 13 8 13 1 14 8 14 1 15 9 15 2 16 9 24 1 17 10 16 2 18 10 25 1 19 11 16 1 20 12 26 1 21 12 27 1 22 13 17 1 23 13 18 1 24 14 19 2 25 14 28 1 26 15 19 1 27 15 29 1 28 16 30 1 29 17 20 1 30 17 31 1 31 17 32 1 32 18 21 1 33 18 33 1 34 18 34 1 35 19 35 1 36 20 22 1 37 20 36 1 38 20 37 1 39 21 22 1 40 21 38 1 41 21 39 1 42 22 40 1 43 22 41 1 @SUBSTRUCTURE 1 noname 1