@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444942 54 57 1 SMALL USER_CHARGES @ATOM 1 S1 5.8311 -0.0881 -0.6173 S.3 1 noname -0.2234 2 C1 4.7550 -0.5681 0.6587 C.2 1 noname 0.0261 3 C2 6.1321 1.4049 0.2047 C.2 1 noname 0.0054 4 C3 4.0839 -1.8191 0.6377 C.2 1 noname -0.0241 5 C4 4.6579 0.4079 1.6548 C.2 1 noname -0.0209 6 C5 5.4380 1.5250 1.3978 C.2 1 noname -0.0260 7 C6 3.2029 -2.2351 1.6648 C.2 1 noname 0.0009 8 C7 4.2989 -2.6901 -0.4492 C.2 1 noname -0.0217 9 C8 2.5368 -3.4871 1.6389 C.2 1 noname 0.0540 10 C9 3.6599 -3.9352 -0.5081 C.2 1 noname -0.0008 11 C10 2.7927 -4.3291 0.5219 C.2 1 noname 0.0544 12 C11 1.6377 -3.9611 2.6420 C.2 1 noname 0.0336 13 N1 2.2006 -5.5411 0.4239 N.2 1 noname -0.1877 14 C12 1.2637 -3.2491 3.8201 C.2 1 noname 0.0910 15 C13 1.0547 -5.2411 2.4750 C.2 1 noname 0.0568 16 C14 1.3455 -6.0331 1.3510 C.2 1 noname 0.0569 17 O1 1.6796 -2.1079 4.1141 O.2 1 noname -0.2586 18 O2 0.4046 -3.7780 4.7222 O.3 1 noname -0.2183 19 C15 0.7735 -7.3072 1.1570 C.2 1 noname 0.0434 20 O3 -0.0315 -7.7851 1.9891 O.2 1 noname -0.2847 21 N2 1.0864 -8.0132 0.0460 N.3 1 noname -0.0593 22 C16 0.5343 -9.2862 -0.2858 C.3 1 noname 0.1045 23 C17 1.6103 -10.2272 -0.4668 C.2 1 noname 0.1484 24 C18 -0.2926 -9.1711 -1.5869 C.3 1 noname -0.0023 25 O4 1.6523 -11.2362 0.2232 O.2 1 noname -0.2478 26 O5 2.5393 -9.9801 -1.3908 O.3 1 noname -0.2044 27 C19 -1.4108 -8.2121 -1.4608 C.2 1 noname -0.0660 28 C20 3.6133 -10.9041 -1.5757 C.3 1 noname 0.0454 29 C21 -2.4729 -8.4700 -0.5687 C.2 1 noname -0.0475 30 C22 -1.4238 -7.0210 -2.2158 C.2 1 noname -0.0475 31 C23 -3.5259 -7.5509 -0.4307 C.2 1 noname -0.0312 32 C24 -2.4769 -6.1009 -2.0777 C.2 1 noname -0.0312 33 C25 -3.5290 -6.3648 -1.1826 C.2 1 noname -0.0019 34 O6 -4.5411 -5.4808 -1.0396 O.3 1 noname -0.2861 35 H1 6.7601 2.1260 -0.1532 H 1 noname 0.0739 36 H2 4.0789 0.3239 2.4909 H 1 noname 0.0637 37 H3 5.4950 2.3360 2.0139 H 1 noname 0.0631 38 H4 3.0528 -1.6040 2.4449 H 1 noname 0.0636 39 H5 4.9249 -2.4301 -1.2132 H 1 noname 0.0630 40 H6 3.8278 -4.5541 -1.3021 H 1 noname 0.0645 41 H7 0.4066 -5.6061 3.1771 H 1 noname 0.0655 42 H8 0.2295 -3.1910 5.4863 H 1 noname 0.2216 43 H9 1.7124 -7.6121 -0.5779 H 1 noname 0.1323 44 H10 -0.1157 -9.6561 0.5112 H 1 noname 0.0581 45 H11 0.3733 -8.8671 -2.3978 H 1 noname 0.0337 46 H12 -0.6997 -10.1531 -1.8378 H 1 noname 0.0337 47 H13 4.2693 -10.5351 -2.3637 H 1 noname 0.0536 48 H14 4.1843 -11.0021 -0.6516 H 1 noname 0.0536 49 H15 3.2203 -11.8791 -1.8657 H 1 noname 0.0536 50 H16 -2.4759 -9.3260 -0.0136 H 1 noname 0.0626 51 H17 -0.6618 -6.8179 -2.8628 H 1 noname 0.0626 52 H18 -4.2890 -7.7439 0.2203 H 1 noname 0.0650 53 H19 -2.4749 -5.2408 -2.6257 H 1 noname 0.0650 54 H20 -4.4611 -4.6747 -1.5896 H 1 noname 0.2181 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 2 5 3 6 2 6 3 35 1 7 4 7 2 8 4 8 1 9 5 6 1 10 5 36 1 11 6 37 1 12 7 9 1 13 7 38 1 14 8 10 2 15 8 39 1 16 9 11 1 17 9 12 2 18 10 11 1 19 10 40 1 20 11 13 2 21 12 14 1 22 12 15 1 23 13 16 1 24 14 17 2 25 14 18 1 26 15 16 2 27 15 41 1 28 16 19 1 29 18 42 1 30 19 20 2 31 19 21 1 32 21 22 1 33 21 43 1 34 22 23 1 35 22 24 1 36 22 44 1 37 23 25 2 38 23 26 1 39 24 27 1 40 24 45 1 41 24 46 1 42 26 28 1 43 27 29 2 44 27 30 1 45 28 47 1 46 28 48 1 47 28 49 1 48 29 31 1 49 29 50 1 50 30 32 2 51 30 51 1 52 31 33 2 53 31 52 1 54 32 33 1 55 32 53 1 56 33 34 1 57 34 54 1 @SUBSTRUCTURE 1 noname 1