@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441149 37 39 1 SMALL USER_CHARGES @ATOM 1 S1 17.8667 -7.7451 1.5101 S.3 1 noname -0.2183 2 C1 17.5906 -9.4471 1.3112 C.2 1 noname 0.0930 3 C2 19.3647 -8.1761 2.2582 C.2 1 noname 0.0048 4 N1 18.5656 -10.2411 1.7802 N.2 1 noname -0.2209 5 N2 16.4986 -9.9960 0.7392 N.3 1 noname 0.0582 6 C3 19.5747 -9.5461 2.3183 C.2 1 noname 0.0292 7 C4 15.4395 -9.3220 0.2303 C.2 1 noname 0.0540 8 C5 20.7576 -10.1880 2.8983 C.3 1 noname 0.0385 9 N3 15.3594 -7.9639 0.2313 N.2 1 noname -0.2468 10 C6 14.3784 -10.0639 -0.3256 C.2 1 noname 0.0311 11 C7 14.3084 -7.2768 -0.2825 C.2 1 noname -0.0181 12 O1 14.4094 -11.4229 -0.3615 O.3 1 noname -0.2604 13 C8 13.2794 -9.3809 -0.8715 C.2 1 noname -0.0130 14 C9 13.2353 -7.9778 -0.8515 C.2 1 noname -0.0412 15 C10 14.0653 -12.1429 0.8265 C.3 1 noname 0.0787 16 C11 14.2572 -13.5838 0.5925 C.2 1 noname -0.0343 17 C12 13.1722 -14.4808 0.6565 C.2 1 noname -0.0209 18 C13 15.5442 -14.0788 0.3016 C.2 1 noname -0.0615 19 C14 13.3702 -15.8548 0.4306 C.2 1 noname 0.0011 20 C15 15.7441 -15.4518 0.0756 C.2 1 noname -0.0494 21 O2 12.3201 -16.7027 0.4946 O.3 1 noname -0.2858 22 C16 14.6571 -16.3397 0.1397 C.2 1 noname -0.0319 23 H1 20.0257 -7.4880 2.6193 H 1 noname 0.0759 24 H2 16.4685 -10.9640 0.6883 H 1 noname 0.1382 25 H3 21.4566 -9.4420 3.2794 H 1 noname 0.0296 26 H4 20.4476 -10.8370 3.7184 H 1 noname 0.0296 27 H5 21.2536 -10.7860 2.1343 H 1 noname 0.0296 28 H6 14.3013 -6.2568 -0.2555 H 1 noname 0.0839 29 H7 12.5073 -9.9069 -1.2835 H 1 noname 0.0651 30 H8 12.4382 -7.4768 -1.2444 H 1 noname 0.0639 31 H9 14.7013 -11.8348 1.6585 H 1 noname 0.0623 32 H10 13.0252 -11.9298 1.0875 H 1 noname 0.0623 33 H11 12.2341 -14.1367 0.8666 H 1 noname 0.0653 34 H12 16.3382 -13.4388 0.2536 H 1 noname 0.0626 35 H13 16.6781 -15.8027 -0.1352 H 1 noname 0.0623 36 H14 12.5430 -17.6417 0.3257 H 1 noname 0.2181 37 H15 14.8041 -17.3357 -0.0242 H 1 noname 0.0650 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 23 1 7 4 6 1 8 5 7 1 9 5 24 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 25 1 14 8 26 1 15 8 27 1 16 9 11 1 17 10 12 1 18 10 13 2 19 11 14 2 20 11 28 1 21 12 15 1 22 13 14 1 23 13 29 1 24 14 30 1 25 15 16 1 26 15 31 1 27 15 32 1 28 16 17 2 29 16 18 1 30 17 19 1 31 17 33 1 32 18 20 2 33 18 34 1 34 19 21 1 35 19 22 2 36 20 22 1 37 20 35 1 38 21 36 1 39 22 37 1 @SUBSTRUCTURE 1 noname 1