@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444449 39 40 1 SMALL USER_CHARGES @ATOM 1 S1 20.7550 -15.1313 0.8066 S.3 1 noname -0.1442 2 C1 19.8139 -13.6993 0.5536 C.2 1 noname 0.1268 3 C2 22.1429 -14.1062 0.9487 C.2 1 noname 0.0674 4 N1 20.5178 -12.5602 0.5757 N.2 1 noname -0.1841 5 N2 18.4818 -13.6732 0.3477 N.3 1 noname -0.0921 6 C3 23.3989 -14.6762 1.1957 C.2 1 noname 0.1657 7 C4 21.8259 -12.7532 0.7947 C.2 1 noname 0.0816 8 C5 17.6768 -14.7581 0.3118 C.2 1 noname 0.1373 9 O1 24.5788 -14.0351 1.3498 O.3 1 noname -0.2913 10 N3 23.5998 -15.9952 1.3177 N.2 1 noname -0.1366 11 C6 22.7268 -11.5941 0.8437 C.3 1 noname 0.0488 12 O2 18.0998 -15.9251 0.4718 O.2 1 noname -0.2752 13 C7 16.2467 -14.5561 0.0798 C.3 1 noname 0.0099 14 N4 25.5018 -14.9281 1.5658 N.2 1 noname -0.1321 15 C8 24.9108 -16.1311 1.5478 C.2 1 noname 0.1256 16 C9 25.5958 -17.4111 1.7439 C.3 1 noname 0.0915 17 C10 25.0347 -18.1651 2.9659 C.3 1 noname -0.0175 18 C11 25.6397 -19.5760 3.1180 C.3 1 noname 0.0597 19 O3 25.4056 -20.3230 1.9320 O.3 1 noname -0.3903 20 C12 27.1536 -19.5200 3.3770 C.3 1 noname -0.0363 21 C13 24.9536 -20.3020 4.2860 C.3 1 noname -0.0363 22 H1 18.0698 -12.8062 0.2157 H 1 noname 0.1394 23 H2 23.7608 -11.8760 1.0198 H 1 noname 0.0296 24 H3 22.6678 -11.0590 -0.1041 H 1 noname 0.0296 25 H4 22.4048 -10.9280 1.6448 H 1 noname 0.0296 26 H5 15.7267 -15.5150 0.0879 H 1 noname 0.0324 27 H6 15.8367 -13.9200 0.8648 H 1 noname 0.0324 28 H7 16.0997 -14.0770 -0.8880 H 1 noname 0.0324 29 H8 25.4607 -18.0180 0.8479 H 1 noname 0.0350 30 H9 26.6597 -17.2240 1.8879 H 1 noname 0.0350 31 H10 25.2397 -17.5880 3.8699 H 1 noname 0.0300 32 H11 23.9536 -18.2660 2.8550 H 1 noname 0.0300 33 H12 24.4606 -20.4140 1.6921 H 1 noname 0.2108 34 H13 27.5306 -20.5260 3.5620 H 1 noname 0.0259 35 H14 27.3596 -18.8949 4.2470 H 1 noname 0.0259 36 H15 27.6676 -19.1100 2.5080 H 1 noname 0.0259 37 H16 25.1336 -19.7620 5.2161 H 1 noname 0.0259 38 H17 25.3516 -21.3130 4.3751 H 1 noname 0.0259 39 H18 23.8785 -20.3590 4.1071 H 1 noname 0.0259 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 22 1 10 6 9 1 11 6 10 2 12 7 11 1 13 8 12 2 14 8 13 1 15 9 14 1 16 10 15 1 17 11 23 1 18 11 24 1 19 11 25 1 20 13 26 1 21 13 27 1 22 13 28 1 23 14 15 2 24 15 16 1 25 16 17 1 26 16 29 1 27 16 30 1 28 17 18 1 29 17 31 1 30 17 32 1 31 18 19 1 32 18 20 1 33 18 21 1 34 19 33 1 35 20 34 1 36 20 35 1 37 20 36 1 38 21 37 1 39 21 38 1 40 21 39 1 @SUBSTRUCTURE 1 noname 1