@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3972 50 53 1 SMALL USER_CHARGES @ATOM 1 S1 2.6794 -1.0711 1.4284 S.3 1 noname -0.0600 2 S2 2.8763 -1.0080 3.4873 S.3 1 noname -0.0600 3 C1 1.0544 -0.5021 1.2534 C.2 1 noname -0.0556 4 C2 3.3922 0.6088 3.8383 C.2 1 noname -0.0556 5 N1 -0.0474 -1.1170 1.7335 N.3 1 noname -0.0359 6 C3 0.6964 0.6917 0.6286 C.2 1 noname 0.0064 7 N2 4.4331 1.2538 3.2694 N.3 1 noname -0.0359 8 C4 2.7752 1.4388 4.7744 C.2 1 noname 0.0064 9 C5 -1.1154 -0.3500 1.4436 C.2 1 noname -0.0715 10 C6 -0.0855 -2.3669 2.4145 C.3 1 noname -0.0612 11 C7 -0.6844 0.7828 0.7536 C.2 1 noname -0.0204 12 C8 1.6043 1.6598 -0.0102 C.3 1 noname 0.0617 13 C9 4.5171 2.4828 3.8195 C.2 1 noname -0.0715 14 C10 5.2870 0.7010 2.2736 C.3 1 noname -0.0612 15 C11 3.4971 2.6258 4.7614 C.2 1 noname -0.0204 16 C12 1.5842 1.1199 5.5804 C.3 1 noname 0.0617 17 C13 -2.4774 -0.5389 1.7336 C.2 1 noname -0.0416 18 C14 -1.5924 1.7668 0.3277 C.2 1 noname -0.0378 19 C15 1.5882 2.9247 0.6717 C.2 1 noname 0.1371 20 C16 5.4129 3.5388 3.5746 C.2 1 noname -0.0416 21 C17 3.3310 3.8198 5.4854 C.2 1 noname -0.0378 22 C18 0.4282 0.9130 4.7495 C.2 1 noname 0.1371 23 C19 -3.3994 0.4410 1.3137 C.2 1 noname -0.0508 24 C20 -2.9594 1.5859 0.6147 C.2 1 noname -0.0538 25 O1 1.2002 3.9327 0.1038 O.2 1 noname -0.2543 26 O2 2.0171 3.0208 1.9146 O.3 1 noname -0.2176 27 C21 5.2599 4.7408 4.2946 C.2 1 noname -0.0508 28 C22 4.2259 4.8798 5.2435 C.2 1 noname -0.0538 29 O3 -0.1717 -0.1478 4.7795 O.2 1 noname -0.2543 30 O4 -0.0247 1.8750 3.9676 O.3 1 noname -0.2176 31 H1 0.9143 -2.7888 2.5225 H 1 noname 0.0436 32 H2 -0.5165 -2.2329 3.4075 H 1 noname 0.0436 33 H3 -0.7015 -3.0698 1.8526 H 1 noname 0.0436 34 H4 1.2972 1.7968 -1.0481 H 1 noname 0.0423 35 H5 2.6252 1.2789 -0.0002 H 1 noname 0.0423 36 H6 6.1159 1.3680 2.0397 H 1 noname 0.0436 37 H7 5.6949 -0.2468 2.6257 H 1 noname 0.0436 38 H8 4.7190 0.5281 1.3587 H 1 noname 0.0436 39 H9 1.7831 0.2190 6.1644 H 1 noname 0.0423 40 H10 1.3642 1.9339 6.2704 H 1 noname 0.0423 41 H11 -2.7924 -1.3668 2.2387 H 1 noname 0.0642 42 H12 -1.2725 2.5948 -0.1771 H 1 noname 0.0629 43 H13 6.1588 3.4438 2.8857 H 1 noname 0.0642 44 H14 2.5800 3.9218 6.1694 H 1 noname 0.0629 45 H15 -4.3924 0.3210 1.5158 H 1 noname 0.0623 46 H16 -3.6364 2.2879 0.3158 H 1 noname 0.0622 47 H17 1.9621 3.9258 2.2847 H 1 noname 0.2213 48 H18 5.9018 5.5158 4.1266 H 1 noname 0.0623 49 H19 4.1249 5.7548 5.7586 H 1 noname 0.0622 50 H20 -0.8037 1.6111 3.4337 H 1 noname 0.2213 @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 31 1 19 10 32 1 20 10 33 1 21 11 18 1 22 12 19 1 23 12 34 1 24 12 35 1 25 13 20 1 26 13 15 2 27 14 36 1 28 14 37 1 29 14 38 1 30 15 21 1 31 16 22 1 32 16 39 1 33 16 40 1 34 17 23 2 35 17 41 1 36 18 24 2 37 18 42 1 38 19 25 2 39 19 26 1 40 20 27 2 41 20 43 1 42 21 28 2 43 21 44 1 44 22 29 2 45 22 30 1 46 23 24 1 47 23 45 1 48 24 46 1 49 26 47 1 50 27 28 1 51 27 48 1 52 28 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1