@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441559 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 4.6652 -8.4442 1.2545 O.2 1 noname -0.2810 2 C1 5.8032 -8.0071 0.9746 C.2 1 noname 0.0635 3 N1 5.9452 -6.6791 0.7076 N.3 1 noname 0.0141 4 C2 6.9332 -8.8601 0.9286 C.2 1 noname 0.0620 5 C3 7.1482 -6.1190 0.3936 C.2 1 noname -0.0814 6 N2 6.8212 -10.1871 1.1886 N.2 1 noname -0.2193 7 C4 8.1932 -8.3031 0.6046 C.2 1 noname 0.0474 8 C5 8.2981 -6.9140 0.3346 C.2 1 noname -0.0121 9 C6 7.8911 -11.0110 1.1477 C.2 1 noname 0.0554 10 C7 9.2931 -9.1860 0.5687 C.2 1 noname 0.0578 11 N3 9.1051 -10.5020 0.8397 N.2 1 noname -0.2209 12 N4 10.5371 -8.7450 0.2697 N.3 1 noname -0.1024 13 C8 11.6680 -9.6010 0.2148 C.3 1 noname 0.0017 14 C9 12.9160 -8.7739 -0.1311 C.3 1 noname -0.0374 15 C10 14.1550 -9.6599 -0.3711 C.3 1 noname -0.0402 16 C11 15.3210 -8.7709 -0.8430 C.3 1 noname -0.0504 17 C12 14.5630 -10.4229 0.9039 C.3 1 noname -0.0504 18 C13 16.5820 -9.6128 -1.0940 C.3 1 noname -0.0530 19 C14 15.8289 -11.2588 0.6569 C.3 1 noname -0.0530 20 C15 16.9829 -10.3638 0.1830 C.3 1 noname -0.0533 21 H1 5.1591 -6.1130 0.7436 H 1 noname 0.1368 22 H2 7.2081 -5.1190 0.2007 H 1 noname 0.0754 23 H3 9.1951 -6.4880 0.0987 H 1 noname 0.0641 24 H4 7.7851 -12.0050 1.3467 H 1 noname 0.1062 25 H5 10.6641 -7.8029 0.0828 H 1 noname 0.1296 26 H6 11.5150 -10.3639 -0.5501 H 1 noname 0.0432 27 H7 11.8060 -10.0809 1.1848 H 1 noname 0.0432 28 H8 12.7130 -8.2059 -1.0401 H 1 noname 0.0282 29 H9 13.1200 -8.0759 0.6819 H 1 noname 0.0282 30 H10 13.9239 -10.3799 -1.1580 H 1 noname 0.0303 31 H11 15.5379 -8.0188 -0.0830 H 1 noname 0.0269 32 H12 15.0429 -8.2678 -1.7690 H 1 noname 0.0269 33 H13 14.7499 -9.7138 1.7109 H 1 noname 0.0269 34 H14 13.7609 -11.0978 1.2029 H 1 noname 0.0269 35 H15 16.3869 -10.3298 -1.8929 H 1 noname 0.0266 36 H16 17.3979 -8.9557 -1.3969 H 1 noname 0.0266 37 H17 16.1169 -11.7578 1.5820 H 1 noname 0.0266 38 H18 15.6209 -12.0138 -0.1029 H 1 noname 0.0266 39 H19 17.8579 -10.9818 -0.0219 H 1 noname 0.0266 40 H20 17.2309 -9.6457 0.9660 H 1 noname 0.0266 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 22 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 23 1 14 9 11 2 15 9 24 1 16 10 12 1 17 10 11 1 18 12 13 1 19 12 25 1 20 13 14 1 21 13 26 1 22 13 27 1 23 14 15 1 24 14 28 1 25 14 29 1 26 15 16 1 27 15 17 1 28 15 30 1 29 16 18 1 30 16 31 1 31 16 32 1 32 17 19 1 33 17 33 1 34 17 34 1 35 18 20 1 36 18 35 1 37 18 36 1 38 19 20 1 39 19 37 1 40 19 38 1 41 20 39 1 42 20 40 1 @SUBSTRUCTURE 1 noname 1