@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446180 47 49 1 SMALL USER_CHARGES @ATOM 1 O1 9.5982 -7.8323 3.6908 O.2 1 noname -0.2922 2 C1 8.5031 -7.3962 3.2728 C.2 1 noname 0.0279 3 N1 7.4121 -7.9022 3.8639 N.3 1 noname -0.0838 4 C2 8.4541 -6.4701 2.2068 C.2 1 noname 0.0326 5 C3 9.5451 -6.0641 1.4428 C.2 1 noname 0.0009 6 C4 7.3630 -5.8101 1.6308 C.2 1 noname 0.0553 7 N2 9.1070 -5.2510 0.4618 N.3 1 noname -0.0133 8 N3 10.8181 -6.4500 1.6409 N.3 1 noname -0.1242 9 N4 7.8230 -5.1100 0.5789 N.2 1 noname -0.3378 10 C5 6.0019 -5.7660 2.0089 C.2 1 noname -0.0223 11 C6 9.8900 -4.6219 -0.5671 C.3 1 noname -0.0124 12 C7 5.0028 -5.8400 1.0149 C.2 1 noname -0.0166 13 C8 5.6129 -5.5730 3.3520 C.2 1 noname -0.0227 14 C9 8.9969 -3.7659 -1.4911 C.3 1 noname -0.0421 15 C10 10.9480 -3.6838 0.0489 C.3 1 noname -0.0421 16 C11 10.5820 -5.6829 -1.4481 C.3 1 noname -0.0421 17 C12 3.6367 -5.7639 1.3550 C.2 1 noname -0.0409 18 C13 4.2548 -5.4969 3.7041 C.2 1 noname -0.0350 19 C14 3.2587 -5.5939 2.7131 C.2 1 noname -0.0201 20 C15 2.6396 -5.8539 0.3630 C.2 1 noname -0.0367 21 C16 1.8915 -5.5168 3.0521 C.2 1 noname -0.0150 22 C17 1.2816 -5.7758 0.7150 C.2 1 noname -0.0258 23 C18 0.8985 -5.6058 2.0611 C.2 1 noname 0.0046 24 O2 -0.4015 -5.5177 2.4742 O.3 1 noname -0.2769 25 C19 -1.5026 -5.5617 1.5622 C.3 1 noname 0.0423 26 H1 6.5270 -7.6521 3.5619 H 1 noname 0.1274 27 H2 7.5140 -8.5422 4.5840 H 1 noname 0.1274 28 H3 11.0301 -7.0530 2.3730 H 1 noname 0.1256 29 H4 11.5211 -6.1300 1.0559 H 1 noname 0.1256 30 H5 5.2718 -5.9560 0.0349 H 1 noname 0.0636 31 H6 6.3179 -5.4779 4.0851 H 1 noname 0.0629 32 H7 9.6019 -3.2948 -2.2661 H 1 noname 0.0253 33 H8 8.2419 -4.3948 -1.9640 H 1 noname 0.0253 34 H9 8.4989 -2.9898 -0.9090 H 1 noname 0.0253 35 H10 11.4830 -3.1578 -0.7430 H 1 noname 0.0253 36 H11 10.4580 -2.9528 0.6930 H 1 noname 0.0253 37 H12 11.6680 -4.2488 0.6390 H 1 noname 0.0253 38 H13 11.1090 -5.1959 -2.2691 H 1 noname 0.0253 39 H14 11.3000 -6.2579 -0.8650 H 1 noname 0.0253 40 H15 9.8329 -6.3619 -1.8581 H 1 noname 0.0253 41 H16 4.0007 -5.3619 4.6842 H 1 noname 0.0629 42 H17 2.8946 -5.9758 -0.6179 H 1 noname 0.0630 43 H18 1.6105 -5.3928 4.0262 H 1 noname 0.0656 44 H19 0.5745 -5.8428 -0.0159 H 1 noname 0.0650 45 H20 -2.4307 -5.4677 2.1263 H 1 noname 0.0535 46 H21 -1.4377 -4.7366 0.8512 H 1 noname 0.0535 47 H22 -1.5117 -6.5107 1.0242 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 26 1 5 3 27 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 28 1 15 8 29 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 15 1 20 11 16 1 21 12 17 1 22 12 30 1 23 13 18 2 24 13 31 1 25 14 32 1 26 14 33 1 27 14 34 1 28 15 35 1 29 15 36 1 30 15 37 1 31 16 38 1 32 16 39 1 33 16 40 1 34 17 19 1 35 17 20 2 36 18 19 1 37 18 41 1 38 19 21 2 39 20 22 1 40 20 42 1 41 21 23 1 42 21 43 1 43 22 23 2 44 22 44 1 45 23 24 1 46 24 25 1 47 25 45 1 48 25 46 1 49 25 47 1 @SUBSTRUCTURE 1 noname 1