@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441540 39 42 1 SMALL USER_CHARGES @ATOM 1 O1 2.4387 -5.9299 1.3059 O.2 1 noname -0.2808 2 C1 3.5586 -5.4709 0.9930 C.2 1 noname 0.0648 3 N1 3.6596 -4.1479 0.6800 N.3 1 noname 0.0142 4 C2 4.7116 -6.2928 0.9590 C.2 1 noname 0.0693 5 C3 4.8415 -3.5668 0.3280 C.2 1 noname -0.0807 6 N2 4.6415 -7.6117 1.2640 N.2 1 noname -0.1985 7 C4 5.9505 -5.7128 0.5970 C.2 1 noname 0.0578 8 C5 6.0124 -4.3318 0.2791 C.2 1 noname -0.0088 9 C6 5.7314 -8.4157 1.2391 C.2 1 noname 0.0800 10 C7 7.0724 -6.5647 0.5781 C.2 1 noname 0.0684 11 N3 6.9234 -7.8736 0.8961 N.2 1 noname -0.1965 12 C8 5.6314 -9.7766 1.5611 C.2 1 noname 0.0297 13 N4 8.3003 -6.0997 0.2452 N.3 1 noname -0.2239 14 C9 6.6503 -10.7195 1.5851 C.2 1 noname 0.0391 15 C10 4.4954 -10.4845 1.9281 C.2 1 noname -0.0364 16 C11 9.4722 -6.9116 0.2112 C.3 1 noname 0.0296 17 N5 6.1373 -11.9085 1.9461 N.2 1 noname -0.2904 18 N6 4.8663 -11.7534 2.1451 N.3 1 noname 0.0008 19 C12 10.6902 -6.1496 -0.3397 C.3 1 noname 0.0672 20 C13 9.9442 -7.2595 1.6312 C.3 1 noname -0.0307 21 C14 10.4481 -5.4586 -1.4976 C.1 1 noname 0.0647 22 C15 11.1231 -5.2546 0.8322 C.3 1 noname -0.0350 23 C16 10.7681 -6.0495 2.0972 C.3 1 noname -0.0497 24 N7 10.2411 -4.8766 -2.4655 N.1 1 noname -0.1945 25 H1 2.8576 -3.6039 0.7090 H 1 noname 0.1368 26 H2 4.8715 -2.5728 0.1011 H 1 noname 0.0754 27 H3 6.8943 -3.8898 0.0161 H 1 noname 0.0641 28 H4 8.3853 -5.1667 -0.0037 H 1 noname 0.1500 29 H5 7.6312 -10.5425 1.3652 H 1 noname 0.0864 30 H6 3.5504 -10.1095 2.0172 H 1 noname 0.0814 31 H7 9.2952 -7.8175 -0.3736 H 1 noname 0.0556 32 H8 4.2623 -12.4634 2.4152 H 1 noname 0.1747 33 H9 11.4851 -6.8705 -0.5346 H 1 noname 0.0484 34 H10 10.5871 -8.1395 1.5892 H 1 noname 0.0290 35 H11 9.1112 -7.4505 2.3082 H 1 noname 0.0290 36 H12 10.5651 -4.3156 0.8343 H 1 noname 0.0281 37 H13 12.1931 -5.0476 0.7893 H 1 noname 0.0281 38 H14 11.6720 -6.3855 2.6072 H 1 noname 0.0268 39 H15 10.1741 -5.4295 2.7693 H 1 noname 0.0268 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 26 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 27 1 14 9 11 2 15 9 12 1 16 10 13 1 17 10 11 1 18 12 14 1 19 12 15 2 20 13 16 1 21 13 28 1 22 14 17 2 23 14 29 1 24 15 18 1 25 15 30 1 26 16 19 1 27 16 20 1 28 16 31 1 29 17 18 1 30 18 32 1 31 19 21 1 32 19 22 1 33 19 33 1 34 20 23 1 35 20 34 1 36 20 35 1 37 21 24 3 38 22 23 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1