@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442170 49 53 1 SMALL USER_CHARGES @ATOM 1 O1 9.7972 -4.7152 3.0544 O.2 1 noname -0.2730 2 C1 10.0181 -5.8092 3.6214 C.2 1 noname 0.1354 3 N1 9.2631 -6.9211 3.3495 N.3 1 noname -0.1293 4 C2 11.1041 -5.8101 4.6215 C.3 1 noname 0.0470 5 C3 8.2330 -7.0201 2.4695 C.2 1 noname -0.0095 6 C4 9.4561 -8.1681 4.0245 C.3 1 noname 0.0150 7 C5 12.3130 -6.5361 4.1755 C.2 1 noname -0.0309 8 C6 7.6690 -8.2920 2.5416 C.2 1 noname -0.0215 9 C7 7.7000 -6.0791 1.5656 C.2 1 noname -0.0274 10 C8 8.3530 -9.1191 3.5215 C.3 1 noname -0.0125 11 C9 13.0180 -6.1111 3.0306 C.2 1 noname -0.0198 12 C10 12.7960 -7.6391 4.9075 C.2 1 noname -0.0198 13 C11 6.5760 -8.6620 1.7416 C.2 1 noname -0.0288 14 C12 6.6060 -6.4370 0.7546 C.2 1 noname -0.0335 15 C13 14.1719 -6.8050 2.6346 C.2 1 noname -0.0011 16 C14 13.9549 -8.3010 4.4726 C.2 1 noname -0.0011 17 C15 6.0389 -7.7310 0.8227 C.2 1 noname -0.0367 18 N2 14.5989 -7.8680 3.3607 N.2 1 noname -0.2539 19 C16 4.9219 -8.0799 0.0277 C.2 1 noname -0.0097 20 C17 4.6799 -7.8499 -1.3301 C.2 1 noname -0.0223 21 C18 3.7768 -8.7339 0.4928 C.2 1 noname -0.0999 22 C19 5.4208 -7.3018 -2.3931 C.2 1 noname 0.0449 23 C20 3.4068 -8.3349 -1.6151 C.2 1 noname 0.0926 24 N3 2.8778 -8.8668 -0.5011 N.3 1 noname -0.0141 25 N4 4.8417 -7.2338 -3.6190 N.2 1 noname -0.2686 26 N5 6.6838 -6.8718 -2.2720 N.3 1 noname -0.1120 27 N6 2.8678 -8.2508 -2.8530 N.2 1 noname -0.2564 28 C21 1.5928 -9.4638 -0.3970 C.3 1 noname -0.0570 29 C22 3.5847 -7.6887 -3.8580 C.2 1 noname 0.0496 30 H1 10.7160 -6.2301 5.5515 H 1 noname 0.0411 31 H2 11.3930 -4.7781 4.8265 H 1 noname 0.0411 32 H3 10.4320 -8.5890 3.7806 H 1 noname 0.0443 33 H4 9.3640 -8.0440 5.1055 H 1 noname 0.0443 34 H5 8.0909 -5.1410 1.4916 H 1 noname 0.0639 35 H6 7.6780 -9.4010 4.3306 H 1 noname 0.0330 36 H7 8.7840 -10.0050 3.0526 H 1 noname 0.0330 37 H8 12.6949 -5.3081 2.4896 H 1 noname 0.0641 38 H9 12.3089 -7.9600 5.7456 H 1 noname 0.0641 39 H10 6.1859 -9.6020 1.8267 H 1 noname 0.0632 40 H11 6.2179 -5.7380 0.1187 H 1 noname 0.0629 41 H12 14.6889 -6.5110 1.8056 H 1 noname 0.0839 42 H13 14.3129 -9.1029 4.9906 H 1 noname 0.0839 43 H14 3.6298 -9.0438 1.4538 H 1 noname 0.0798 44 H15 7.1427 -6.5107 -3.0450 H 1 noname 0.1258 45 H16 7.1447 -6.9378 -1.4230 H 1 noname 0.1258 46 H17 1.4067 -9.8147 0.6199 H 1 noname 0.0436 47 H18 0.8277 -8.7338 -0.6630 H 1 noname 0.0436 48 H19 1.5287 -10.3127 -1.0790 H 1 noname 0.0436 49 H20 3.1847 -7.6197 -4.7939 H 1 noname 0.1062 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 30 1 8 4 31 1 9 5 8 2 10 5 9 1 11 6 10 1 12 6 32 1 13 6 33 1 14 7 11 2 15 7 12 1 16 8 13 1 17 8 10 1 18 9 14 2 19 9 34 1 20 10 35 1 21 10 36 1 22 11 15 1 23 11 37 1 24 12 16 2 25 12 38 1 26 13 17 2 27 13 39 1 28 14 17 1 29 14 40 1 30 15 18 2 31 15 41 1 32 16 18 1 33 16 42 1 34 17 19 1 35 19 20 1 36 19 21 2 37 20 22 2 38 20 23 1 39 21 24 1 40 21 43 1 41 22 25 1 42 22 26 1 43 23 27 2 44 23 24 1 45 24 28 1 46 25 29 2 47 26 44 1 48 26 45 1 49 27 29 1 50 28 46 1 51 28 47 1 52 28 48 1 53 29 49 1 @SUBSTRUCTURE 1 noname 1