@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444242 65 67 1 SMALL USER_CHARGES @ATOM 1 S1 24.6984 -8.4012 6.6623 S 1 noname -0.1222 2 O1 24.0813 -8.7172 8.0934 O.2 1 noname -0.1997 3 O2 26.2474 -8.3322 6.3084 O.2 1 noname -0.1997 4 N1 24.1393 -9.6773 5.7303 N.3 1 noname -0.0107 5 C1 23.8733 -7.0241 5.9993 C.2 1 noname 0.0199 6 C2 24.5363 -6.1480 5.1203 C.2 1 noname 0.0144 7 C3 22.5282 -6.7811 6.3334 C.2 1 noname 0.0144 8 C4 23.8632 -5.0379 4.5824 C.2 1 noname -0.0274 9 C5 21.8541 -5.6720 5.7964 C.2 1 noname -0.0274 10 C6 22.5151 -4.7918 4.9144 C.2 1 noname -0.0184 11 C7 21.7971 -3.6317 4.3564 C.3 1 noname 0.0281 12 N2 20.7220 -4.0717 3.5364 N.3 1 noname -0.0714 13 C8 19.8669 -3.2216 2.9185 C.2 1 noname 0.0231 14 O3 20.0479 -1.9935 3.0895 O.2 1 noname -0.2919 15 C9 18.8038 -3.6986 2.1085 C.2 1 noname 0.0004 16 C10 17.8798 -2.8535 1.4475 C.2 1 noname 0.0740 17 C11 18.6128 -5.0836 1.9165 C.2 1 noname 0.0459 18 N3 16.8917 -3.3905 0.6925 N.2 1 noname -0.2378 19 N4 17.9377 -1.5024 1.5486 N.3 1 noname -0.0935 20 N5 17.6067 -5.5546 1.1445 N.2 1 noname -0.2610 21 C12 16.7416 -4.7225 0.5276 C.2 1 noname 0.0927 22 C13 17.0346 -0.6103 0.9066 C.3 1 noname 0.0129 23 N6 15.7585 -5.2355 -0.2343 N.3 1 noname -0.0674 24 C14 17.2696 -0.5742 -0.6174 C.3 1 noname -0.0349 25 C15 17.2496 0.7957 1.4936 C.3 1 noname -0.0349 26 C16 14.8144 -4.4234 -0.9163 C.3 1 noname 0.0029 27 C17 16.3275 0.4398 -1.2843 C.3 1 noname -0.0255 28 C18 16.3055 1.8108 0.8306 C.3 1 noname -0.0255 29 C19 13.8333 -5.2994 -1.7093 C.3 1 noname -0.0404 30 C20 16.5344 1.8409 -0.6882 C.3 1 noname 0.0542 31 C21 14.5503 -6.0674 -2.8323 C.3 1 noname -0.0549 32 O4 15.6183 2.7460 -1.2872 O.3 1 noname -0.3930 33 C22 13.5482 -6.9114 -3.6293 C.3 1 noname -0.0653 34 H1 24.6473 -9.9692 4.9594 H 1 noname 0.1404 35 H2 23.3192 -10.1312 5.9784 H 1 noname 0.1404 36 H3 25.5113 -6.3190 4.8714 H 1 noname 0.0639 37 H4 22.0411 -7.4131 6.9695 H 1 noname 0.0639 38 H5 24.3562 -4.4108 3.9464 H 1 noname 0.0626 39 H6 20.8790 -5.5049 6.0464 H 1 noname 0.0626 40 H7 22.4711 -3.0147 3.7565 H 1 noname 0.0483 41 H8 21.4110 -3.0237 5.1775 H 1 noname 0.0483 42 H9 20.5979 -5.0257 3.4195 H 1 noname 0.1317 43 H10 19.2338 -5.7606 2.3586 H 1 noname 0.0849 44 H11 18.6247 -1.1163 2.1136 H 1 noname 0.1299 45 H12 16.0055 -0.9172 1.1106 H 1 noname 0.0468 46 H13 15.6975 -6.1985 -0.3213 H 1 noname 0.1312 47 H14 18.3036 -0.2932 -0.8193 H 1 noname 0.0283 48 H15 17.0805 -1.5572 -1.0473 H 1 noname 0.0283 49 H16 18.2826 1.1068 1.3327 H 1 noname 0.0283 50 H17 17.0495 0.7748 2.5657 H 1 noname 0.0283 51 H18 15.3284 -3.7473 -1.6013 H 1 noname 0.0433 52 H19 14.2503 -3.8333 -0.1913 H 1 noname 0.0433 53 H20 16.5324 0.4708 -2.3543 H 1 noname 0.0293 54 H21 15.2934 0.1288 -1.1292 H 1 noname 0.0293 55 H22 15.2714 1.5328 1.0367 H 1 noname 0.0293 56 H23 16.4964 2.8019 1.2447 H 1 noname 0.0293 57 H24 13.0693 -4.6573 -2.1503 H 1 noname 0.0279 58 H25 13.3513 -6.0064 -1.0332 H 1 noname 0.0279 59 H26 17.5524 2.1749 -0.8952 H 1 noname 0.0600 60 H27 15.3063 -6.7264 -2.4033 H 1 noname 0.0264 61 H28 15.0343 -5.3583 -3.5043 H 1 noname 0.0264 62 H29 15.6973 3.6701 -0.9701 H 1 noname 0.2104 63 H30 12.7901 -6.2633 -4.0713 H 1 noname 0.0230 64 H31 13.0671 -7.6334 -2.9692 H 1 noname 0.0230 65 H32 14.0722 -7.4434 -4.4233 H 1 noname 0.0230 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 34 1 6 4 35 1 7 5 6 2 8 5 7 1 9 6 8 1 10 6 36 1 11 7 9 2 12 7 37 1 13 8 10 2 14 8 38 1 15 9 10 1 16 9 39 1 17 10 11 1 18 11 12 1 19 11 40 1 20 11 41 1 21 12 13 1 22 12 42 1 23 13 14 2 24 13 15 1 25 15 16 2 26 15 17 1 27 16 18 1 28 16 19 1 29 17 20 2 30 17 43 1 31 18 21 2 32 19 22 1 33 19 44 1 34 20 21 1 35 21 23 1 36 22 24 1 37 22 25 1 38 22 45 1 39 23 26 1 40 23 46 1 41 24 27 1 42 24 47 1 43 24 48 1 44 25 28 1 45 25 49 1 46 25 50 1 47 26 29 1 48 26 51 1 49 26 52 1 50 27 30 1 51 27 53 1 52 27 54 1 53 28 30 1 54 28 55 1 55 28 56 1 56 29 31 1 57 29 57 1 58 29 58 1 59 30 32 1 60 30 59 1 61 31 33 1 62 31 60 1 63 31 61 1 64 32 62 1 65 33 63 1 66 33 64 1 67 33 65 1 @SUBSTRUCTURE 1 noname 1