@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446908 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 8.4081 -16.5124 -2.8847 O.3 1 noname -0.3786 2 C1 9.3631 -16.5573 -1.8266 C.3 1 noname 0.0599 3 C2 7.6320 -15.3173 -2.9536 C.3 1 noname 0.0599 4 C3 8.6560 -16.3123 -0.4845 C.3 1 noname 0.0282 5 C4 6.9329 -15.0863 -1.6065 C.3 1 noname 0.0282 6 N1 7.9120 -15.0892 -0.5535 N.3 1 noname -0.0863 7 C5 8.0859 -13.9961 0.2685 C.2 1 noname 0.0423 8 N2 7.3099 -12.9000 0.0395 N.2 1 noname -0.2430 9 C6 8.9949 -13.8761 1.3406 C.2 1 noname 0.0008 10 C7 7.3608 -11.7399 0.7496 C.2 1 noname 0.0615 11 N3 9.9079 -14.6810 1.8987 N.3 1 noname -0.0215 12 C8 9.0409 -12.6890 2.0647 C.2 1 noname 0.0902 13 N4 8.2398 -11.6419 1.7747 N.2 1 noname -0.2248 14 N5 6.5608 -10.6789 0.4886 N.3 1 noname 0.0256 15 C9 10.4849 -14.0180 2.9137 C.2 1 noname -0.0269 16 N6 9.9629 -12.7849 3.0327 N.2 1 noname -0.1914 17 C10 5.6127 -10.6108 -0.4803 C.2 1 noname -0.0319 18 C11 5.8256 -11.0648 -1.7993 C.2 1 noname -0.0158 19 C12 4.3766 -10.0248 -0.1522 C.2 1 noname -0.0556 20 C13 4.8126 -10.9658 -2.7763 C.2 1 noname 0.0251 21 C14 3.3625 -9.9177 -1.1172 C.2 1 noname -0.0222 22 O2 4.9645 -11.4297 -4.0533 O.3 1 noname -0.2666 23 C15 3.5774 -10.3777 -2.4272 C.2 1 noname 0.0045 24 C16 6.1745 -12.0297 -4.5232 C.3 1 noname 0.0424 25 O3 2.5514 -10.2546 -3.3142 O.3 1 noname -0.2710 26 C17 2.7203 -9.4496 -4.4842 C.3 1 noname 0.0424 27 H1 9.8430 -17.5353 -1.8145 H 1 noname 0.0580 28 H2 10.1201 -15.7873 -1.9845 H 1 noname 0.0580 29 H3 8.2820 -14.4702 -3.1776 H 1 noname 0.0580 30 H4 6.8850 -15.4153 -3.7416 H 1 noname 0.0580 31 H5 9.4070 -16.3293 0.2924 H 1 noname 0.0459 32 H6 7.9639 -17.1353 -0.2995 H 1 noname 0.0459 33 H7 6.2259 -15.8992 -1.4345 H 1 noname 0.0459 34 H8 6.3629 -14.1582 -1.6745 H 1 noname 0.0459 35 H9 10.1209 -15.5850 1.6307 H 1 noname 0.1539 36 H10 6.6397 -9.9188 1.0857 H 1 noname 0.1373 37 H11 11.2179 -14.3980 3.5128 H 1 noname 0.1014 38 H12 6.7256 -11.4748 -2.0473 H 1 noname 0.0667 39 H13 4.2085 -9.6817 0.7948 H 1 noname 0.0640 40 H14 2.4674 -9.4986 -0.8662 H 1 noname 0.0651 41 H15 6.0435 -12.3127 -5.5672 H 1 noname 0.0535 42 H16 7.0015 -11.3207 -4.4502 H 1 noname 0.0535 43 H17 6.4035 -12.9237 -3.9422 H 1 noname 0.0535 44 H18 1.7733 -9.4135 -5.0222 H 1 noname 0.0535 45 H19 3.0053 -8.4335 -4.2051 H 1 noname 0.0535 46 H20 3.4793 -9.8716 -5.1432 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 27 1 5 2 28 1 6 3 5 1 7 3 29 1 8 3 30 1 9 4 6 1 10 4 31 1 11 4 32 1 12 5 6 1 13 5 33 1 14 5 34 1 15 6 7 1 16 7 8 2 17 7 9 1 18 8 10 1 19 9 11 1 20 9 12 2 21 10 13 2 22 10 14 1 23 11 15 1 24 11 35 1 25 12 16 1 26 12 13 1 27 14 17 1 28 14 36 1 29 15 16 2 30 15 37 1 31 17 18 2 32 17 19 1 33 18 20 1 34 18 38 1 35 19 21 2 36 19 39 1 37 20 22 1 38 20 23 2 39 21 23 1 40 21 40 1 41 22 24 1 42 23 25 1 43 24 41 1 44 24 42 1 45 24 43 1 46 25 26 1 47 26 44 1 48 26 45 1 49 26 46 1 @SUBSTRUCTURE 1 noname 1