@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443963 61 65 1 SMALL USER_CHARGES @ATOM 1 S1 21.8936 -4.4782 4.0298 S 1 noname -0.0613 2 O1 21.5246 -3.0993 3.3299 O.2 1 noname -0.1932 3 O2 23.3485 -5.1182 4.0449 O.2 1 noname -0.1932 4 N1 20.7706 -5.6511 3.5779 N.3 1 noname 0.0110 5 C1 21.4886 -4.2262 5.7628 C.3 1 noname 0.0604 6 C2 21.0596 -7.0350 3.7220 C.3 1 noname 0.0294 7 C3 19.4717 -5.2811 3.1390 C.3 1 noname 0.0294 8 C4 20.0016 -7.6859 4.6310 C.3 1 noname 0.0173 9 C5 18.4266 -5.9180 4.0690 C.3 1 noname 0.0173 10 N2 18.6986 -7.3149 4.1780 N.3 1 noname -0.1357 11 C6 17.7886 -8.2358 3.7701 C.2 1 noname -0.0435 12 C7 18.0625 -9.0467 2.6532 C.2 1 noname -0.0377 13 C8 16.5456 -8.3457 4.4191 C.2 1 noname -0.0764 14 C9 17.0926 -9.9436 2.1593 C.2 1 noname -0.0008 15 C10 15.5726 -9.2376 3.9373 C.2 1 noname -0.0476 16 O3 17.2995 -10.7325 1.0604 O.3 1 noname -0.2731 17 C11 15.8356 -10.0185 2.7963 C.2 1 noname -0.0331 18 C12 18.5404 -10.7624 0.3515 C.3 1 noname 0.0424 19 N3 14.8526 -10.7904 2.2764 N.3 1 noname 0.0336 20 C13 14.0996 -10.3904 1.2245 C.2 1 noname 0.0847 21 N4 14.2535 -9.1644 0.6686 N.2 1 noname -0.2150 22 N5 13.1756 -11.2273 0.6986 N.2 1 noname -0.2300 23 C14 13.5375 -8.7324 -0.3972 C.2 1 noname 0.0438 24 C15 12.4166 -10.8713 -0.3662 C.2 1 noname 0.0182 25 C16 13.7315 -7.4304 -0.9301 C.2 1 noname 0.0097 26 C17 12.5705 -9.6043 -0.9551 C.2 1 noname -0.0118 27 C18 14.6793 -6.5184 -0.3821 C.2 1 noname -0.0047 28 C19 12.9364 -7.0373 -2.0330 C.2 1 noname -0.0293 29 C20 11.7975 -9.1882 -2.0540 C.2 1 noname -0.0322 30 C21 15.9972 -6.9143 -0.0611 C.2 1 noname 0.0131 31 C22 14.3373 -5.1694 -0.1321 C.2 1 noname -0.0253 32 C23 11.9854 -7.9062 -2.5919 C.2 1 noname -0.0493 33 N6 16.8761 -6.0303 0.4738 N.2 1 noname -0.2496 34 C24 15.2672 -4.2744 0.4198 C.2 1 noname -0.0220 35 C25 16.5541 -4.7383 0.7239 C.2 1 noname -0.0005 36 H1 21.6055 -5.1671 6.3008 H 1 noname 0.0440 37 H2 22.1565 -3.4782 6.1868 H 1 noname 0.0440 38 H3 20.4576 -3.8842 5.8468 H 1 noname 0.0440 39 H4 21.0325 -7.5089 2.7411 H 1 noname 0.0458 40 H5 22.0475 -7.1790 4.1580 H 1 noname 0.0458 41 H6 19.3206 -5.6460 2.1231 H 1 noname 0.0458 42 H7 19.3516 -4.1981 3.1490 H 1 noname 0.0458 43 H8 20.1375 -7.3189 5.6500 H 1 noname 0.0448 44 H9 20.1455 -8.7678 4.6310 H 1 noname 0.0448 45 H10 18.4996 -5.4640 5.0590 H 1 noname 0.0448 46 H11 17.4296 -5.7210 3.6671 H 1 noname 0.0448 47 H12 18.9634 -8.9606 2.1833 H 1 noname 0.0667 48 H13 16.3376 -7.7617 5.2302 H 1 noname 0.0639 49 H14 14.6636 -9.2896 4.3973 H 1 noname 0.0640 50 H15 18.4563 -11.4723 -0.4703 H 1 noname 0.0535 51 H16 18.7693 -9.7764 -0.0573 H 1 noname 0.0535 52 H17 19.3463 -11.0823 1.0135 H 1 noname 0.0535 53 H18 14.6975 -11.6693 2.6545 H 1 noname 0.1374 54 H19 11.7315 -11.5332 -0.7331 H 1 noname 0.0847 55 H20 13.0523 -6.1104 -2.4470 H 1 noname 0.0629 56 H21 11.0985 -9.8101 -2.4629 H 1 noname 0.0630 57 H22 16.3081 -7.8722 -0.2341 H 1 noname 0.0845 58 H23 13.3973 -4.8294 -0.3400 H 1 noname 0.0630 59 H24 11.4264 -7.6022 -3.3898 H 1 noname 0.0623 60 H25 15.0102 -3.3034 0.6008 H 1 noname 0.0638 61 H26 17.2460 -4.1073 1.1309 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 36 1 8 5 37 1 9 5 38 1 10 6 8 1 11 6 39 1 12 6 40 1 13 7 9 1 14 7 41 1 15 7 42 1 16 8 10 1 17 8 43 1 18 8 44 1 19 9 10 1 20 9 45 1 21 9 46 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 47 1 27 13 15 2 28 13 48 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 49 1 33 16 18 1 34 17 19 1 35 18 50 1 36 18 51 1 37 18 52 1 38 19 20 1 39 19 53 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 2 45 23 26 1 46 24 26 1 47 24 54 1 48 25 27 1 49 25 28 1 50 26 29 2 51 27 30 2 52 27 31 1 53 28 32 2 54 28 55 1 55 29 32 1 56 29 56 1 57 30 33 1 58 30 57 1 59 31 34 2 60 31 58 1 61 32 59 1 62 33 35 2 63 34 35 1 64 34 60 1 65 35 61 1 @SUBSTRUCTURE 1 noname 1