@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444445 39 40 1 SMALL USER_CHARGES @ATOM 1 S1 11.4348 -14.7829 0.9869 S.3 1 noname -0.1442 2 C1 10.5257 -13.3468 0.6479 C.2 1 noname 0.1268 3 C2 12.8678 -13.8248 0.8279 C.2 1 noname 0.0674 4 N1 11.2706 -12.2547 0.4370 N.2 1 noname -0.1841 5 N2 9.1795 -13.2748 0.5909 N.3 1 noname -0.0921 6 C3 14.1238 -14.4238 1.0020 C.2 1 noname 0.1658 7 C4 12.5867 -12.4877 0.5299 C.2 1 noname 0.0816 8 C5 8.3334 -14.3098 0.7890 C.2 1 noname 0.1373 9 O1 15.3348 -13.8307 0.9150 O.3 1 noname -0.2905 10 N3 14.2918 -15.7188 1.2950 N.2 1 noname -0.1364 11 C6 13.5298 -11.3796 0.3280 C.3 1 noname 0.0488 12 O2 8.7254 -15.4698 1.0521 O.2 1 noname -0.2752 13 C7 6.8953 -14.0597 0.6911 C.3 1 noname 0.0099 14 N4 16.2449 -14.7318 1.1490 N.2 1 noname -0.1311 15 C8 15.6158 -15.8918 1.3851 C.2 1 noname 0.1259 16 C9 16.2928 -17.1579 1.6952 C.3 1 noname 0.0942 17 C10 16.0218 -17.7008 3.1223 C.3 1 noname -0.0050 18 C11 14.5406 -18.0888 3.3293 C.3 1 noname 0.0487 19 C12 16.8877 -18.9609 3.3193 C.3 1 noname -0.0573 20 C13 16.4287 -16.6677 4.1934 C.3 1 noname -0.0573 21 O3 14.1095 -19.0008 2.3263 O.3 1 noname -0.3957 22 H1 8.7895 -12.4107 0.3920 H 1 noname 0.1394 23 H2 14.5668 -11.6896 0.4250 H 1 noname 0.0296 24 H3 13.3817 -10.9645 -0.6700 H 1 noname 0.0296 25 H4 13.3277 -10.6025 1.0661 H 1 noname 0.0296 26 H5 6.3412 -14.9817 0.8731 H 1 noname 0.0324 27 H6 6.6042 -13.3146 1.4311 H 1 noname 0.0324 28 H7 6.6572 -13.6907 -0.3069 H 1 noname 0.0324 29 H8 15.9808 -17.9009 0.9611 H 1 noname 0.0356 30 H9 17.3668 -17.0018 1.5842 H 1 noname 0.0356 31 H10 14.4206 -18.5588 4.3064 H 1 noname 0.0569 32 H11 13.9105 -17.2007 3.2964 H 1 noname 0.0569 33 H12 16.7207 -19.3768 4.3134 H 1 noname 0.0237 34 H13 17.9428 -18.7068 3.2134 H 1 noname 0.0237 35 H14 16.6257 -19.7109 2.5724 H 1 noname 0.0237 36 H15 17.4688 -16.3717 4.0474 H 1 noname 0.0237 37 H16 16.3187 -17.1027 5.1875 H 1 noname 0.0237 38 H17 15.7937 -15.7837 4.1244 H 1 noname 0.0237 39 H18 13.1705 -19.2718 2.4034 H 1 noname 0.2100 @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 19 1 30 17 20 1 31 18 21 1 32 18 31 1 33 18 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 20 37 1 39 20 38 1 40 21 39 1 @SUBSTRUCTURE 1 noname 1