@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441557 38 40 1 SMALL USER_CHARGES @ATOM 1 O1 2.3820 -6.0953 1.2346 O.2 1 noname -0.2809 2 C1 3.4950 -5.6143 0.9297 C.2 1 noname 0.0642 3 N1 3.5599 -4.3082 0.5477 N.3 1 noname 0.0142 4 C2 4.6759 -6.3962 0.9747 C.2 1 noname 0.0645 5 C3 4.7319 -3.7042 0.2008 C.2 1 noname -0.0809 6 N2 4.6409 -7.6982 1.3487 N.2 1 noname -0.2148 7 C4 5.9048 -5.7911 0.6178 C.2 1 noname 0.0514 8 C5 5.9298 -4.4271 0.2278 C.2 1 noname -0.0102 9 C6 5.7598 -8.4571 1.3938 C.2 1 noname 0.0627 10 C7 7.0568 -6.6021 0.6728 C.2 1 noname 0.0636 11 N3 6.9448 -7.8981 1.0558 N.2 1 noname -0.2128 12 C8 5.6948 -9.8630 1.8068 C.3 1 noname 0.0728 13 N4 8.2747 -6.1120 0.3439 N.3 1 noname -0.2245 14 C9 6.1727 -10.8050 0.6899 C.3 1 noname -0.0582 15 C10 9.4737 -6.8860 0.3620 C.3 1 noname 0.0296 16 C11 10.6756 -6.1080 -0.1999 C.3 1 noname 0.0672 17 C12 9.9306 -7.1689 1.8020 C.3 1 noname -0.0307 18 C13 10.4306 -5.4609 -1.3828 C.1 1 noname 0.0647 19 C14 11.0656 -5.1609 0.9461 C.3 1 noname -0.0350 20 C15 10.7406 -5.9359 2.2310 C.3 1 noname -0.0497 21 N5 10.2195 -4.9169 -2.3708 N.1 1 noname -0.1945 22 H1 2.7399 -3.7922 0.5228 H 1 noname 0.1368 23 H2 4.7348 -2.7231 -0.0801 H 1 noname 0.0754 24 H3 6.8028 -3.9681 -0.0331 H 1 noname 0.0641 25 H4 6.3237 -10.0030 2.6859 H 1 noname 0.0345 26 H5 4.6668 -10.1200 2.0669 H 1 noname 0.0345 27 H6 8.3337 -5.1900 0.0510 H 1 noname 0.1500 28 H7 6.0967 -11.8359 1.0340 H 1 noname 0.0235 29 H8 5.5507 -10.6789 -0.1970 H 1 noname 0.0235 30 H9 7.2127 -10.5899 0.4380 H 1 noname 0.0235 31 H10 9.3346 -7.8169 -0.1909 H 1 noname 0.0556 32 H11 11.4946 -6.8109 -0.3598 H 1 noname 0.0484 33 H12 9.0906 -7.3389 2.4750 H 1 noname 0.0290 34 H13 10.5806 -8.0459 1.8050 H 1 noname 0.0290 35 H14 10.4655 -4.2479 0.9201 H 1 noname 0.0281 36 H15 12.1255 -4.9089 0.9011 H 1 noname 0.0281 37 H16 10.1475 -5.3109 2.9011 H 1 noname 0.0268 38 H17 11.6575 -6.2479 2.7331 H 1 noname 0.0268 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 22 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 23 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 24 1 14 9 11 2 15 9 12 1 16 10 13 1 17 10 11 1 18 12 14 1 19 12 25 1 20 12 26 1 21 13 15 1 22 13 27 1 23 14 28 1 24 14 29 1 25 14 30 1 26 15 16 1 27 15 17 1 28 15 31 1 29 16 18 1 30 16 19 1 31 16 32 1 32 17 20 1 33 17 33 1 34 17 34 1 35 18 21 3 36 19 20 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 @SUBSTRUCTURE 1 noname 1