@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440167 37 39 1 SMALL USER_CHARGES @ATOM 1 S1 19.2268 -5.7147 -0.7244 S.3 1 noname -0.1828 2 C1 17.6488 -5.8566 -0.0134 C.2 1 noname 0.0854 3 C2 19.1267 -4.0187 -0.4044 C.2 1 noname 0.0458 4 N1 17.1268 -4.6926 0.4166 N.2 1 noname -0.2145 5 C3 16.9818 -7.0935 0.1035 C.2 1 noname -0.0330 6 C4 17.9388 -3.6487 0.2095 C.2 1 noname 0.0422 7 C5 15.6878 -7.1764 0.6635 C.2 1 noname -0.0260 8 C6 17.6037 -8.2813 -0.3383 C.2 1 noname -0.0260 9 C7 17.6027 -2.2757 0.5915 C.3 1 noname 0.0444 10 C8 15.0348 -8.4153 0.7806 C.2 1 noname -0.0557 11 C9 16.9507 -9.5202 -0.2193 C.2 1 noname -0.0557 12 S2 18.8095 -1.6547 1.7795 S.3 1 noname -0.0320 13 C10 15.6617 -9.5962 0.3416 C.2 1 noname -0.0416 14 C11 18.2616 -0.0488 2.1305 C.2 1 noname 0.0777 15 C12 14.9667 -10.8850 0.4777 C.3 1 noname -0.0002 16 N2 17.1536 0.4581 1.5376 N.2 1 noname -0.2615 17 N3 18.9455 0.7151 3.0145 N.2 1 noname -0.2615 18 C13 16.7145 1.7091 1.8066 C.2 1 noname 0.0379 19 C14 18.5494 1.9731 3.3195 C.2 1 noname 0.0379 20 N4 15.6136 2.1591 1.1917 N.3 1 noname -0.1151 21 C15 17.4064 2.5181 2.7186 C.2 1 noname -0.0235 22 N5 19.2623 2.6861 4.2005 N.3 1 noname -0.1151 23 H1 19.8676 -3.3587 -0.6413 H 1 noname 0.0759 24 H2 15.2108 -6.3344 0.9916 H 1 noname 0.0630 25 H3 18.5386 -8.2572 -0.7493 H 1 noname 0.0630 26 H4 16.6107 -2.2547 1.0455 H 1 noname 0.0451 27 H5 17.6036 -1.6397 -0.2943 H 1 noname 0.0451 28 H6 14.0999 -8.4553 1.1896 H 1 noname 0.0625 29 H7 17.4186 -10.3671 -0.5422 H 1 noname 0.0625 30 H8 15.5796 -11.7050 0.0977 H 1 noname 0.0279 31 H9 14.7467 -11.0720 1.5297 H 1 noname 0.0279 32 H10 14.0317 -10.8580 -0.0832 H 1 noname 0.0279 33 H11 15.2835 3.0531 1.3727 H 1 noname 0.1257 34 H12 15.1455 1.5872 0.5648 H 1 noname 0.1257 35 H13 17.0914 3.4641 2.9367 H 1 noname 0.0689 36 H14 20.0512 2.2962 4.6086 H 1 noname 0.1257 37 H15 18.9923 3.5881 4.4316 H 1 noname 0.1257 @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 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 24 1 13 8 11 2 14 8 25 1 15 9 12 1 16 9 26 1 17 9 27 1 18 10 13 2 19 10 28 1 20 11 13 1 21 11 29 1 22 12 14 1 23 13 15 1 24 14 16 2 25 14 17 1 26 15 30 1 27 15 31 1 28 15 32 1 29 16 18 1 30 17 19 2 31 18 20 1 32 18 21 2 33 19 22 1 34 19 21 1 35 20 33 1 36 20 34 1 37 21 35 1 38 22 36 1 39 22 37 1 @SUBSTRUCTURE 1 noname 1