@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443955 66 70 1 SMALL USER_CHARGES @ATOM 1 S1 16.3137 -3.0849 -1.7231 S 1 noname -0.0613 2 O1 15.9687 -2.0089 -2.8410 O.2 1 noname -0.1932 3 O2 17.5257 -4.1099 -1.8141 O.2 1 noname -0.1932 4 N1 14.8987 -3.8969 -1.2931 N.3 1 noname 0.0110 5 C1 16.6687 -2.1019 -0.2601 C.3 1 noname 0.0604 6 C2 13.6297 -3.2818 -1.4591 C.3 1 noname 0.0294 7 C3 14.9317 -5.2278 -0.7961 C.3 1 noname 0.0294 8 C4 12.7616 -4.1668 -2.3680 C.3 1 noname 0.0173 9 C5 14.0546 -6.1207 -1.6900 C.3 1 noname 0.0173 10 N2 12.7786 -5.5027 -1.8620 N.3 1 noname -0.1357 11 C6 11.6346 -6.1087 -1.4629 C.2 1 noname -0.0434 12 C7 11.3725 -6.2746 -0.0919 C.2 1 noname -0.0377 13 C8 10.6845 -6.5336 -2.4099 C.2 1 noname -0.0764 14 C9 10.1545 -6.8356 0.3460 C.2 1 noname -0.0008 15 C10 9.4695 -7.0955 -1.9848 C.2 1 noname -0.0475 16 O3 9.8444 -6.9915 1.6701 O.3 1 noname -0.2731 17 C11 9.1915 -7.2275 -0.6118 C.2 1 noname -0.0331 18 C12 10.7154 -6.5775 2.7261 C.3 1 noname 0.0424 19 N3 7.9645 -7.6735 -0.2368 N.3 1 noname 0.0340 20 C13 7.0474 -6.8745 0.3602 C.2 1 noname 0.0822 21 N4 7.3294 -5.5714 0.6232 N.2 1 noname -0.2263 22 N5 5.8244 -7.3684 0.6992 N.2 1 noname -0.2598 23 C14 6.4174 -4.7764 1.2193 C.2 1 noname 0.0778 24 C15 4.8694 -6.6064 1.3003 C.2 1 noname 0.0152 25 N6 6.5103 -3.4794 1.5643 N.3 1 noname -0.0184 26 C16 5.1704 -5.2663 1.5733 C.2 1 noname -0.0264 27 C17 5.3373 -3.1273 2.1374 C.2 1 noname -0.1037 28 C18 7.6453 -2.6314 1.3613 C.3 1 noname -0.0443 29 C19 4.4733 -4.2213 2.1583 C.2 1 noname -0.0313 30 C20 8.8802 -3.1743 2.1124 C.3 1 noname -0.0341 31 C21 7.9582 -2.4903 -0.1425 C.3 1 noname -0.0341 32 C22 10.1051 -2.2783 1.8764 C.3 1 noname -0.0515 33 C23 9.1851 -1.5943 -0.3664 C.3 1 noname -0.0515 34 C24 10.4031 -2.1672 0.3735 C.3 1 noname -0.0531 35 H1 16.8226 -2.7639 0.5918 H 1 noname 0.0440 36 H2 17.5686 -1.5119 -0.4311 H 1 noname 0.0440 37 H3 15.8296 -1.4369 -0.0570 H 1 noname 0.0440 38 H4 13.1487 -3.1858 -0.4840 H 1 noname 0.0458 39 H5 13.7326 -2.2918 -1.9010 H 1 noname 0.0458 40 H6 14.5376 -5.2388 0.2199 H 1 noname 0.0458 41 H7 15.9506 -5.6128 -0.7840 H 1 noname 0.0458 42 H8 13.1776 -4.1617 -3.3759 H 1 noname 0.0448 43 H9 11.7506 -3.7537 -2.4039 H 1 noname 0.0448 44 H10 14.5326 -6.2247 -2.6659 H 1 noname 0.0448 45 H11 13.9726 -7.1107 -1.2349 H 1 noname 0.0448 46 H12 12.0655 -5.9646 0.5880 H 1 noname 0.0667 47 H13 10.8685 -6.4156 -3.4068 H 1 noname 0.0639 48 H14 8.7755 -7.3785 -2.6788 H 1 noname 0.0640 49 H15 10.2383 -6.7954 3.6811 H 1 noname 0.0535 50 H16 11.6603 -7.1204 2.6712 H 1 noname 0.0535 51 H17 10.9043 -5.5045 2.6641 H 1 noname 0.0535 52 H18 7.7164 -8.5874 -0.4437 H 1 noname 0.1374 53 H19 3.9624 -7.0033 1.5453 H 1 noname 0.0848 54 H20 5.1152 -2.1993 2.5004 H 1 noname 0.0792 55 H21 7.4282 -1.6343 1.7524 H 1 noname 0.0509 56 H22 3.5243 -4.2472 2.5313 H 1 noname 0.0644 57 H23 9.1152 -4.1802 1.7644 H 1 noname 0.0285 58 H24 8.6652 -3.2123 3.1804 H 1 noname 0.0285 59 H25 8.1602 -3.4703 -0.5764 H 1 noname 0.0285 60 H26 7.0982 -2.0513 -0.6494 H 1 noname 0.0285 61 H27 9.9131 -1.2842 2.2834 H 1 noname 0.0267 62 H28 10.9681 -2.7092 2.3825 H 1 noname 0.0267 63 H29 8.9741 -0.5892 0.0015 H 1 noname 0.0267 64 H30 9.4031 -1.5442 -1.4334 H 1 noname 0.0267 65 H31 10.6390 -3.1562 -0.0243 H 1 noname 0.0266 66 H32 11.2600 -1.5102 0.2215 H 1 noname 0.0266 @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 35 1 8 5 36 1 9 5 37 1 10 6 8 1 11 6 38 1 12 6 39 1 13 7 9 1 14 7 40 1 15 7 41 1 16 8 10 1 17 8 42 1 18 8 43 1 19 9 10 1 20 9 44 1 21 9 45 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 46 1 27 13 15 2 28 13 47 1 29 14 16 1 30 14 17 2 31 15 17 1 32 15 48 1 33 16 18 1 34 17 19 1 35 18 49 1 36 18 50 1 37 18 51 1 38 19 20 1 39 19 52 1 40 20 21 2 41 20 22 1 42 21 23 1 43 22 24 2 44 23 25 1 45 23 26 2 46 24 26 1 47 24 53 1 48 25 27 1 49 25 28 1 50 26 29 1 51 27 29 2 52 27 54 1 53 28 30 1 54 28 31 1 55 28 55 1 56 29 56 1 57 30 32 1 58 30 57 1 59 30 58 1 60 31 33 1 61 31 59 1 62 31 60 1 63 32 34 1 64 32 61 1 65 32 62 1 66 33 34 1 67 33 63 1 68 33 64 1 69 34 65 1 70 34 66 1 @SUBSTRUCTURE 1 noname 1