@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440892 39 42 1 SMALL USER_CHARGES @ATOM 1 N1 13.6076 -10.9806 0.0868 N.2 1 noname -0.2697 2 N2 14.7495 -11.4726 -0.3141 N.3 1 noname -0.0313 3 C1 12.6096 -11.7765 0.5618 C.2 1 noname 0.0567 4 C2 15.0414 -12.7775 -0.2971 C.2 1 noname -0.0076 5 C3 15.8254 -10.8555 -0.8131 C.2 1 noname 0.0122 6 N3 11.4295 -11.2035 0.9568 N.3 1 noname -0.0949 7 C4 12.8605 -13.1685 0.6118 C.2 1 noname 0.0287 8 N4 16.2794 -12.9654 -0.7770 N.2 1 noname -0.1622 9 C5 14.0934 -13.6884 0.1759 C.2 1 noname 0.0328 10 N5 16.7504 -11.7944 -1.0890 N.2 1 noname -0.1657 11 C6 15.9784 -9.4085 -1.0220 C.3 1 noname 0.0775 12 C7 11.2655 -9.7875 0.8429 C.3 1 noname -0.0073 13 C8 10.3485 -11.9845 1.4729 C.3 1 noname -0.0073 14 C9 14.9404 -8.8765 -1.9290 C.2 1 noname -0.0492 15 C10 13.9313 -8.0254 -1.4329 C.2 1 noname -0.0334 16 C11 14.9384 -9.2244 -3.2959 C.2 1 noname -0.0453 17 C12 12.9213 -7.5404 -2.2859 C.2 1 noname 0.0059 18 C13 13.9383 -8.7414 -4.1568 C.2 1 noname -0.0146 19 C14 12.9273 -7.9033 -3.6568 C.2 1 noname 0.0274 20 C15 11.8893 -6.7033 -1.8199 C.2 1 noname -0.0309 21 N6 11.9513 -7.4403 -4.4787 N.2 1 noname -0.2488 22 C16 10.8973 -6.2443 -2.7018 C.2 1 noname -0.0328 23 C17 10.9503 -6.6322 -4.0487 C.2 1 noname -0.0065 24 H1 12.1485 -13.8094 0.9598 H 1 noname 0.0658 25 H2 14.2863 -14.6893 0.2009 H 1 noname 0.0661 26 H3 16.9653 -9.2044 -1.4400 H 1 noname 0.0397 27 H4 15.9174 -8.9255 -0.0450 H 1 noname 0.0397 28 H5 10.2865 -9.4665 1.1999 H 1 noname 0.0398 29 H6 12.0294 -9.2775 1.4319 H 1 noname 0.0398 30 H7 11.3634 -9.4885 -0.2020 H 1 noname 0.0398 31 H8 9.4945 -11.3595 1.7369 H 1 noname 0.0398 32 H9 10.0234 -12.7084 0.7239 H 1 noname 0.0398 33 H10 10.6714 -12.5154 2.3699 H 1 noname 0.0398 34 H11 13.9273 -7.7744 -0.4429 H 1 noname 0.0632 35 H12 15.6653 -9.8383 -3.6668 H 1 noname 0.0626 36 H13 13.9453 -9.0033 -5.1428 H 1 noname 0.0645 37 H14 11.8533 -6.4243 -0.8378 H 1 noname 0.0630 38 H15 10.1482 -5.6373 -2.3668 H 1 noname 0.0638 39 H16 10.2382 -6.3092 -4.7037 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 6 13 1 13 7 9 2 14 7 24 1 15 8 10 1 16 9 25 1 17 11 14 1 18 11 26 1 19 11 27 1 20 12 28 1 21 12 29 1 22 12 30 1 23 13 31 1 24 13 32 1 25 13 33 1 26 14 15 2 27 14 16 1 28 15 17 1 29 15 34 1 30 16 18 2 31 16 35 1 32 17 19 1 33 17 20 2 34 18 19 1 35 18 36 1 36 19 21 2 37 20 22 1 38 20 37 1 39 21 23 1 40 22 23 2 41 22 38 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1