@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440020 48 51 1 SMALL USER_CHARGES @ATOM 1 S1 2.3514 -8.3372 -2.2609 S 1 noname -0.0654 2 O1 1.9143 -9.7071 -1.5849 O.2 1 noname -0.1944 3 O2 2.9433 -8.1671 -3.7268 O.2 1 noname -0.1944 4 N1 3.4463 -7.6301 -1.2018 N.3 1 noname 0.0020 5 C1 0.9144 -7.2582 -2.2028 C.3 1 noname 0.0602 6 C2 4.0582 -6.3941 -1.5108 C.3 1 noname 0.0245 7 C3 5.5822 -6.5791 -1.5788 C.3 1 noname -0.0349 8 C4 3.6912 -5.3601 -0.4348 C.3 1 noname -0.0349 9 C5 6.2671 -5.2341 -1.8657 C.3 1 noname -0.0358 10 C6 4.3871 -4.0200 -0.7227 C.3 1 noname -0.0358 11 C7 5.9131 -4.2090 -0.7707 C.3 1 noname 0.0143 12 N2 6.5240 -2.9500 -1.0246 N.3 1 noname -0.0671 13 C8 7.8480 -2.7300 -0.9006 C.2 1 noname 0.0858 14 N3 8.6969 -3.7100 -0.5116 N.2 1 noname -0.2239 15 N4 8.3449 -1.5000 -1.1616 N.2 1 noname -0.2587 16 C9 10.0338 -3.5239 -0.3725 C.2 1 noname 0.0559 17 C10 9.6678 -1.2359 -1.0445 C.2 1 noname 0.0119 18 N5 10.8458 -4.5528 0.0194 N.3 1 noname 0.0546 19 C11 10.5548 -2.2449 -0.6464 C.2 1 noname -0.0148 20 N6 12.1377 -4.4518 0.1645 N.2 1 noname -0.1934 21 C12 10.5117 -5.8248 0.3215 C.2 1 noname -0.0073 22 N7 12.6867 -5.5687 0.5405 N.2 1 noname -0.1478 23 C13 11.6997 -6.4617 0.6505 C.2 1 noname 0.0504 24 C14 9.2937 -6.5307 0.3555 C.2 1 noname -0.0186 25 C15 11.7376 -7.8147 1.0196 C.2 1 noname 0.0023 26 C16 9.3097 -7.8906 0.7226 C.2 1 noname -0.0445 27 C17 10.5236 -8.5296 1.0516 C.2 1 noname -0.0413 28 H1 3.6553 -8.0781 -0.3688 H 1 noname 0.1442 29 H2 1.1983 -6.2561 -2.5238 H 1 noname 0.0440 30 H3 0.1433 -7.6481 -2.8667 H 1 noname 0.0440 31 H4 0.5313 -7.2191 -1.1828 H 1 noname 0.0440 32 H5 3.7002 -6.0421 -2.4797 H 1 noname 0.0478 33 H6 5.8271 -7.2820 -2.3757 H 1 noname 0.0283 34 H7 5.9491 -6.9740 -0.6297 H 1 noname 0.0283 35 H8 2.6111 -5.2080 -0.4297 H 1 noname 0.0283 36 H9 4.0041 -5.7230 0.5452 H 1 noname 0.0283 37 H10 5.9371 -4.8610 -2.8367 H 1 noname 0.0283 38 H11 7.3451 -5.3920 -1.8987 H 1 noname 0.0283 39 H12 4.0351 -3.6280 -1.6776 H 1 noname 0.0283 40 H13 4.1340 -3.3120 0.0673 H 1 noname 0.0283 41 H14 6.2440 -4.5850 0.2002 H 1 noname 0.0469 42 H15 5.9610 -2.2030 -1.2766 H 1 noname 0.1315 43 H16 10.0188 -0.2989 -1.2475 H 1 noname 0.0841 44 H17 11.5527 -2.0498 -0.5584 H 1 noname 0.0676 45 H18 8.4117 -6.0757 0.1226 H 1 noname 0.0643 46 H19 12.6196 -8.2676 1.2586 H 1 noname 0.0646 47 H20 8.4356 -8.4176 0.7506 H 1 noname 0.0623 48 H21 10.5226 -9.5155 1.3167 H 1 noname 0.0623 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 28 1 7 5 29 1 8 5 30 1 9 5 31 1 10 6 7 1 11 6 8 1 12 6 32 1 13 7 9 1 14 7 33 1 15 7 34 1 16 8 10 1 17 8 35 1 18 8 36 1 19 9 11 1 20 9 37 1 21 9 38 1 22 10 11 1 23 10 39 1 24 10 40 1 25 11 12 1 26 11 41 1 27 12 13 1 28 12 42 1 29 13 14 2 30 13 15 1 31 14 16 1 32 15 17 2 33 16 18 1 34 16 19 2 35 17 19 1 36 17 43 1 37 18 20 1 38 18 21 1 39 19 44 1 40 20 22 2 41 21 23 2 42 21 24 1 43 22 23 1 44 23 25 1 45 24 26 2 46 24 45 1 47 25 27 2 48 25 46 1 49 26 27 1 50 26 47 1 51 27 48 1 @SUBSTRUCTURE 1 noname 1