@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4025 74 79 1 SMALL USER_CHARGES @ATOM 1 S1 2.2178 0.0886 1.5077 S.3 1 noname -0.0501 2 S2 2.4987 -0.0133 3.5548 S.3 1 noname -0.0501 3 C1 0.5787 0.6317 1.3608 C.2 1 noname -0.0148 4 C2 3.3816 1.4478 3.8548 C.2 1 noname -0.0148 5 N1 -0.4853 -0.0782 1.7918 N.3 1 noname -0.0004 6 C3 0.1566 1.8508 0.8118 C.2 1 noname 0.0268 7 N2 4.7166 1.5388 3.7009 N.3 1 noname -0.0004 8 C4 2.8515 2.6828 4.2489 C.2 1 noname 0.0268 9 C5 -1.5954 0.6318 1.5319 C.2 1 noname -0.0675 10 C6 -0.4524 -1.3611 2.4079 C.3 1 noname -0.0532 11 C7 -1.2354 1.8348 0.9269 C.2 1 noname 0.0039 12 C8 0.9666 2.8829 0.2839 C.2 1 noname 0.0998 13 C9 5.0906 2.7979 3.9900 C.2 1 noname -0.0675 14 C10 5.5465 0.4589 3.2850 C.3 1 noname -0.0532 15 C11 3.9555 3.5369 4.3290 C.2 1 noname 0.0039 16 C12 1.4954 2.9969 4.4980 C.2 1 noname 0.0998 17 C13 -2.9415 0.3209 1.7899 C.2 1 noname -0.0290 18 C14 -2.2214 2.7729 0.5649 C.2 1 noname 0.0027 19 O1 0.4195 3.9280 -0.1380 O.2 1 noname -0.2738 20 N3 2.3225 2.7619 0.2619 N.3 1 noname -0.1377 21 C15 6.3625 3.3970 3.9700 C.2 1 noname -0.0290 22 C16 4.0634 4.9010 4.6601 C.2 1 noname 0.0027 23 O2 1.1924 4.1650 4.8350 O.2 1 noname -0.2738 24 N4 0.5304 2.0439 4.3950 N.3 1 noname -0.1377 25 C17 -3.9296 1.2550 1.4270 C.2 1 noname -0.0149 26 C18 -3.5815 2.4810 0.8200 C.2 1 noname 0.0104 27 C19 3.2285 3.6760 -0.1769 C.2 1 noname -0.0222 28 C20 6.4724 4.7610 4.3001 C.2 1 noname -0.0149 29 C21 5.3344 5.5201 4.6441 C.2 1 noname 0.0104 30 C22 -0.8036 2.2070 4.6051 C.2 1 noname -0.0222 31 O3 -4.6067 3.3290 0.5111 O.3 1 noname -0.2765 32 C23 3.0084 4.5521 -1.2639 C.2 1 noname -0.0361 33 C24 4.4745 3.7081 0.4781 C.2 1 noname -0.0361 34 O4 5.5363 6.8372 4.9432 O.3 1 noname -0.2765 35 C25 -1.5007 1.1470 5.2162 C.2 1 noname -0.0361 36 C26 -1.5227 3.3470 4.1852 C.2 1 noname -0.0361 37 C27 -4.3897 4.6131 -0.0798 C.3 1 noname 0.0423 38 C28 4.0033 5.4632 -1.6598 C.2 1 noname -0.0544 39 C29 5.4694 4.6192 0.0871 C.2 1 noname -0.0544 40 C30 4.4622 7.7273 5.2602 C.3 1 noname 0.0423 41 C31 -2.8878 1.2301 5.4253 C.2 1 noname -0.0544 42 C32 -2.9098 3.4331 4.3953 C.2 1 noname -0.0544 43 C33 5.2333 5.4992 -0.9817 C.2 1 noname -0.0620 44 C34 -3.5918 2.3752 5.0173 C.2 1 noname -0.0620 45 H1 -1.0375 -2.0660 1.8150 H 1 noname 0.0436 46 H2 -0.8805 -1.2971 3.4090 H 1 noname 0.0436 47 H3 0.5674 -1.7401 2.4880 H 1 noname 0.0436 48 H4 5.2275 0.1119 2.3010 H 1 noname 0.0436 49 H5 5.4595 -0.3640 3.9960 H 1 noname 0.0436 50 H6 6.5935 0.7549 3.2251 H 1 noname 0.0436 51 H7 -3.1976 -0.5600 2.2360 H 1 noname 0.0643 52 H8 -1.9595 3.6560 0.1290 H 1 noname 0.0657 53 H9 2.6915 1.9570 0.6480 H 1 noname 0.1374 54 H10 7.1914 2.8610 3.7161 H 1 noname 0.0643 55 H11 3.2344 5.4391 4.9071 H 1 noname 0.0657 56 H12 0.8223 1.1459 4.1901 H 1 noname 0.1374 57 H13 -4.9106 1.0440 1.6120 H 1 noname 0.0650 58 H14 7.3904 5.2071 4.2882 H 1 noname 0.0650 59 H15 2.1264 4.5291 -1.7748 H 1 noname 0.0639 60 H16 4.6594 3.0671 1.2492 H 1 noname 0.0639 61 H17 -0.9987 0.3071 5.5092 H 1 noname 0.0639 62 H18 -1.0417 4.1141 3.7133 H 1 noname 0.0639 63 H19 -5.3528 5.1022 -0.2237 H 1 noname 0.0535 64 H20 -3.7737 5.2322 0.5752 H 1 noname 0.0535 65 H21 -3.9007 4.5062 -1.0497 H 1 noname 0.0535 66 H22 3.8333 6.0953 -2.4418 H 1 noname 0.0623 67 H23 6.3644 4.6382 0.5772 H 1 noname 0.0623 68 H24 4.8722 8.7184 5.4553 H 1 noname 0.0535 69 H25 3.7661 7.7923 4.4233 H 1 noname 0.0535 70 H26 3.9351 7.3823 6.1513 H 1 noname 0.0535 71 H27 -3.3839 0.4581 5.8703 H 1 noname 0.0623 72 H28 -3.4219 4.2602 4.0874 H 1 noname 0.0623 73 H29 5.9552 6.1603 -1.2687 H 1 noname 0.0622 74 H30 -4.5999 2.4352 5.1664 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 45 1 19 10 46 1 20 10 47 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 48 1 27 14 49 1 28 14 50 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 51 1 34 18 26 2 35 18 52 1 36 20 27 1 37 20 53 1 38 21 28 2 39 21 54 1 40 22 29 2 41 22 55 1 42 24 30 1 43 24 56 1 44 25 26 1 45 25 57 1 46 26 31 1 47 27 32 2 48 27 33 1 49 28 29 1 50 28 58 1 51 29 34 1 52 30 35 2 53 30 36 1 54 31 37 1 55 32 38 1 56 32 59 1 57 33 39 2 58 33 60 1 59 34 40 1 60 35 41 1 61 35 61 1 62 36 42 2 63 36 62 1 64 37 63 1 65 37 64 1 66 37 65 1 67 38 43 2 68 38 66 1 69 39 43 1 70 39 67 1 71 40 68 1 72 40 69 1 73 40 70 1 74 41 44 2 75 41 71 1 76 42 44 1 77 42 72 1 78 43 73 1 79 44 74 1 @SUBSTRUCTURE 1 noname 1