@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444411 58 61 1 SMALL USER_CHARGES @ATOM 1 S1 39.7155 -15.8153 4.7361 S 1 noname 0.0064 2 O1 39.7965 -14.5782 5.7332 O.2 1 noname -0.1844 3 O2 40.3685 -17.2292 5.0572 O.2 1 noname -0.1844 4 C1 40.3844 -15.2952 3.2241 C.2 1 noname 0.0762 5 C2 37.9714 -16.1483 4.4312 C.3 1 noname 0.0745 6 N1 39.8434 -15.4892 2.0102 N.2 1 noname -0.1964 7 C3 41.5724 -14.5991 3.0662 C.2 1 noname 0.0108 8 C4 37.1224 -16.3942 5.6813 C.3 1 noname -0.0335 9 C5 37.1034 -14.9362 4.0772 C.3 1 noname -0.0335 10 C6 40.6833 -14.9231 1.1272 C.2 1 noname -0.0232 11 N2 41.7413 -14.3761 1.7532 N.3 1 noname 0.0180 12 C7 36.2073 -15.2321 5.2833 C.3 1 noname -0.0503 13 C8 42.8263 -13.6850 1.1253 C.3 1 noname 0.1023 14 C9 44.0922 -14.4180 1.3343 C.2 1 noname 0.1460 15 C10 42.9032 -12.2189 1.6184 C.3 1 noname -0.0226 16 O3 45.0482 -13.8569 1.9164 O.2 1 noname -0.2672 17 N3 44.1632 -15.6929 0.8764 N.3 1 noname -0.1061 18 C11 41.5872 -11.4378 1.4244 C.3 1 noname -0.0348 19 C12 45.2282 -16.5259 0.9644 C.2 1 noname 0.0575 20 C13 41.7381 -10.0298 2.0285 C.3 1 noname -0.0266 21 C14 41.2071 -11.3128 -0.0635 C.3 1 noname -0.0266 22 N4 46.4041 -16.1668 1.5415 N.2 1 noname -0.2150 23 C15 45.1101 -17.8198 0.4315 C.2 1 noname 0.0149 24 C16 40.4570 -9.2157 1.8025 C.3 1 noname 0.0469 25 C17 39.9480 -10.4487 -0.2154 C.3 1 noname 0.0469 26 C18 47.4781 -16.9898 1.6316 C.2 1 noname 0.0557 27 C19 46.2031 -18.6978 0.5065 C.2 1 noname 0.0204 28 O4 40.1480 -9.1827 0.4106 O.3 1 noname -0.3812 29 C20 47.4141 -18.2967 1.1096 C.2 1 noname 0.0264 30 C21 48.5230 -19.1627 1.1906 C.2 1 noname 0.0911 31 O5 48.4839 -20.3257 0.7307 O.2 1 noname -0.2581 32 O6 49.6799 -18.7696 1.7687 O.3 1 noname -0.2180 33 H1 37.9234 -16.9552 3.6992 H 1 noname 0.0504 34 H2 42.2004 -14.3061 3.8162 H 1 noname 0.0825 35 H3 36.6403 -17.3711 5.7253 H 1 noname 0.0282 36 H4 37.6553 -16.2452 6.6213 H 1 noname 0.0282 37 H5 37.6233 -13.9791 4.1273 H 1 noname 0.0282 38 H6 36.6103 -14.9941 3.1063 H 1 noname 0.0282 39 H7 40.5333 -14.9091 0.1173 H 1 noname 0.1016 40 H8 35.1893 -15.5281 5.0263 H 1 noname 0.0267 41 H9 36.1433 -14.4271 6.0154 H 1 noname 0.0267 42 H10 42.6642 -13.6570 0.0463 H 1 noname 0.0606 43 H11 43.6982 -11.7039 1.0754 H 1 noname 0.0293 44 H12 43.1552 -12.2129 2.6804 H 1 noname 0.0293 45 H13 43.3691 -16.0419 0.4444 H 1 noname 0.1387 46 H14 40.7821 -11.9518 1.9524 H 1 noname 0.0305 47 H15 42.5741 -9.5157 1.5515 H 1 noname 0.0293 48 H16 41.9310 -10.1067 3.0995 H 1 noname 0.0293 49 H17 42.0280 -10.8497 -0.6124 H 1 noname 0.0293 50 H18 41.0060 -12.2977 -0.4824 H 1 noname 0.0293 51 H19 44.2400 -18.1238 -0.0084 H 1 noname 0.0656 52 H20 39.6310 -9.6697 2.3526 H 1 noname 0.0566 53 H21 40.6070 -8.1967 2.1616 H 1 noname 0.0566 54 H22 39.0979 -10.9547 0.2446 H 1 noname 0.0566 55 H23 39.7399 -10.2956 -1.2744 H 1 noname 0.0566 56 H24 48.3290 -16.6477 2.0806 H 1 noname 0.0848 57 H25 46.1100 -19.6367 0.1156 H 1 noname 0.0632 58 H26 50.3759 -19.4586 1.7608 H 1 noname 0.2216 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 2 7 5 8 1 8 5 9 1 9 5 33 1 10 6 10 2 11 7 11 1 12 7 34 1 13 8 12 1 14 8 35 1 15 8 36 1 16 9 12 1 17 9 37 1 18 9 38 1 19 10 11 1 20 10 39 1 21 11 13 1 22 12 40 1 23 12 41 1 24 13 14 1 25 13 15 1 26 13 42 1 27 14 16 2 28 14 17 1 29 15 18 1 30 15 43 1 31 15 44 1 32 17 19 1 33 17 45 1 34 18 20 1 35 18 21 1 36 18 46 1 37 19 22 2 38 19 23 1 39 20 24 1 40 20 47 1 41 20 48 1 42 21 25 1 43 21 49 1 44 21 50 1 45 22 26 1 46 23 27 2 47 23 51 1 48 24 28 1 49 24 52 1 50 24 53 1 51 25 28 1 52 25 54 1 53 25 55 1 54 26 29 2 55 26 56 1 56 27 29 1 57 27 57 1 58 29 30 1 59 30 31 2 60 30 32 1 61 32 58 1 @SUBSTRUCTURE 1 noname 1