@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443964 62 66 1 SMALL USER_CHARGES @ATOM 1 S1 25.0324 -3.4089 6.6458 S 1 noname -0.0613 2 O1 24.7464 -3.3699 8.2098 O.2 1 noname -0.1932 3 O2 25.0053 -2.1329 5.6979 O.2 1 noname -0.1932 4 N1 24.1193 -4.6248 5.9189 N.3 1 noname 0.0110 5 C1 26.7112 -4.0368 6.5028 C.3 1 noname 0.0604 6 C2 24.0503 -4.7217 4.5030 C.3 1 noname 0.0294 7 C3 23.4803 -5.6307 6.6919 C.3 1 noname 0.0294 8 C4 24.5612 -6.1036 4.0621 C.3 1 noname 0.0173 9 C5 23.9942 -7.0116 6.2500 C.3 1 noname 0.0173 10 N2 23.8992 -7.1115 4.8291 N.3 1 noname -0.1357 11 C6 23.1432 -8.0645 4.2292 C.2 1 noname -0.0435 12 C7 21.7472 -8.0654 4.4023 C.2 1 noname -0.0377 13 C8 23.7401 -9.0344 3.4033 C.2 1 noname -0.0764 14 C9 20.9382 -9.0083 3.7343 C.2 1 noname -0.0008 15 C10 22.9451 -9.9823 2.7384 C.2 1 noname -0.0476 16 O3 19.5752 -9.0303 3.8454 O.3 1 noname -0.2731 17 C11 21.5462 -9.9593 2.8854 C.2 1 noname -0.0331 18 C12 18.8442 -8.0783 4.6224 C.3 1 noname 0.0424 19 N3 20.7952 -10.8282 2.1635 N.3 1 noname 0.0336 20 C13 20.0602 -10.4461 1.0927 C.2 1 noname 0.0845 21 N4 20.0541 -9.1621 0.6597 N.2 1 noname -0.2155 22 N5 19.3112 -11.3540 0.4267 N.2 1 noname -0.2300 23 C14 19.3271 -8.7331 -0.4001 C.2 1 noname 0.0397 24 C15 18.5591 -11.0100 -0.6471 C.2 1 noname 0.0180 25 C16 19.3680 -7.3752 -0.8110 C.2 1 noname 0.0084 26 C17 18.5421 -9.6790 -1.1030 C.2 1 noname -0.0122 27 C18 20.1530 -6.4002 -0.1270 C.2 1 noname -0.0388 28 C19 18.6090 -7.0002 -1.9449 C.2 1 noname -0.0328 29 C20 17.7901 -9.2770 -2.2209 C.2 1 noname -0.0353 30 C21 20.1369 -6.3061 1.2859 C.2 1 noname -0.0426 31 C22 20.9789 -5.5011 -0.8429 C.2 1 noname -0.0426 32 C23 17.8271 -7.9381 -2.6398 C.2 1 noname -0.0501 33 C24 20.9348 -5.3671 1.9600 C.2 1 noname -0.0562 34 C25 21.7758 -4.5581 -0.1699 C.2 1 noname -0.0562 35 C26 21.7577 -4.4951 1.2321 C.2 1 noname -0.0560 36 H1 26.9592 -4.1708 5.4509 H 1 noname 0.0440 37 H2 27.4032 -3.3258 6.9529 H 1 noname 0.0440 38 H3 26.7842 -4.9938 7.0189 H 1 noname 0.0440 39 H4 23.0143 -4.6017 4.1871 H 1 noname 0.0458 40 H5 24.6572 -3.9457 4.0361 H 1 noname 0.0458 41 H6 22.4033 -5.5787 6.5290 H 1 noname 0.0458 42 H7 23.6853 -5.4927 7.7529 H 1 noname 0.0458 43 H8 25.6341 -6.1636 4.2462 H 1 noname 0.0448 44 H9 24.3832 -6.2206 2.9902 H 1 noname 0.0448 45 H10 25.0411 -7.1105 6.5430 H 1 noname 0.0448 46 H11 23.4182 -7.7885 6.7560 H 1 noname 0.0448 47 H12 21.3192 -7.3604 5.0013 H 1 noname 0.0667 48 H13 24.7530 -9.0423 3.2744 H 1 noname 0.0639 49 H14 23.3860 -10.6692 2.1265 H 1 noname 0.0640 50 H15 17.7802 -8.2972 4.5365 H 1 noname 0.0535 51 H16 19.1352 -8.1462 5.6714 H 1 noname 0.0535 52 H17 19.0282 -7.0682 4.2535 H 1 noname 0.0535 53 H18 20.7961 -11.7641 2.4145 H 1 noname 0.1374 54 H19 18.0091 -11.7269 -1.1210 H 1 noname 0.0847 55 H20 18.6120 -6.0322 -2.2708 H 1 noname 0.0629 56 H21 17.2191 -9.9499 -2.7339 H 1 noname 0.0630 57 H22 19.5409 -6.9270 1.8369 H 1 noname 0.0629 58 H23 21.0188 -5.5381 -1.8618 H 1 noname 0.0629 59 H24 17.2840 -7.6450 -3.4527 H 1 noname 0.0623 60 H25 20.9158 -5.3211 2.9790 H 1 noname 0.0622 61 H26 22.3707 -3.9221 -0.7018 H 1 noname 0.0622 62 H27 22.3407 -3.8161 1.7221 H 1 noname 0.0622 @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 33 60 1 64 34 35 1 65 34 61 1 66 35 62 1 @SUBSTRUCTURE 1 noname 1