@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445146 38 40 1 SMALL USER_CHARGES @ATOM 1 O1 12.7410 -10.5210 -3.0864 O.2 1 noname -0.2594 2 C1 12.8940 -9.3819 -2.5894 C.2 1 noname 0.1170 3 N1 12.2080 -8.9219 -1.5083 N.3 1 noname -0.1281 4 C2 13.8230 -8.5279 -3.1964 C.2 1 noname 0.0004 5 C3 11.2529 -9.5188 -0.7313 C.2 1 noname -0.0323 6 N2 14.1000 -7.2688 -2.8063 N.2 1 noname -0.2016 7 N3 14.5740 -8.8428 -4.2644 N.3 1 noname -0.0031 8 C4 10.6918 -8.7678 0.3457 C.2 1 noname -0.0093 9 C5 10.8668 -10.8698 -0.9062 C.2 1 noname -0.0387 10 C6 15.0369 -6.7987 -3.6453 C.2 1 noname 0.0190 11 C7 15.3390 -7.7898 -4.5663 C.2 1 noname -0.0514 12 N4 10.9328 -7.4167 0.5528 N.3 1 noname -0.1275 13 C8 9.8178 -9.4337 1.2408 C.2 1 noname -0.0609 14 C9 9.9808 -11.4948 -0.0181 C.2 1 noname -0.0847 15 C10 10.9197 -6.8066 1.8558 C.3 1 noname 0.0031 16 C11 11.1367 -6.4696 -0.5071 C.3 1 noname 0.0031 17 C12 9.4637 -10.7787 1.0648 C.2 1 noname -0.0638 18 C13 12.2597 -6.0966 2.1189 C.3 1 noname -0.0400 19 C14 12.5107 -5.7986 -0.3571 C.3 1 noname -0.0400 20 C15 12.5757 -5.0895 1.0029 C.3 1 noname -0.0508 21 H1 12.4429 -8.0208 -1.2463 H 1 noname 0.1376 22 H2 14.5589 -9.6918 -4.7323 H 1 noname 0.1539 23 H3 11.2418 -11.4308 -1.6662 H 1 noname 0.0639 24 H4 15.4549 -5.8686 -3.6102 H 1 noname 0.0853 25 H5 16.0139 -7.7267 -5.3283 H 1 noname 0.0806 26 H6 9.3857 -8.9277 2.0118 H 1 noname 0.0639 27 H7 9.7217 -12.4718 -0.1571 H 1 noname 0.0623 28 H8 10.1097 -6.0766 1.9079 H 1 noname 0.0434 29 H9 10.7897 -7.5256 2.6649 H 1 noname 0.0434 30 H10 11.0367 -6.8996 -1.5021 H 1 noname 0.0434 31 H11 10.3697 -5.6966 -0.4281 H 1 noname 0.0434 32 H12 8.8197 -11.2287 1.7159 H 1 noname 0.0623 33 H13 13.0547 -6.8426 2.1639 H 1 noname 0.0280 34 H14 12.2116 -5.5725 3.0739 H 1 noname 0.0280 35 H15 12.6537 -5.0715 -1.1560 H 1 noname 0.0280 36 H16 13.2987 -6.5495 -0.4090 H 1 noname 0.0280 37 H17 11.8466 -4.2795 1.0269 H 1 noname 0.0267 38 H18 13.5746 -4.6775 1.1529 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 21 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 22 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 23 1 17 10 11 2 18 10 24 1 19 11 25 1 20 12 15 1 21 12 16 1 22 13 17 2 23 13 26 1 24 14 17 1 25 14 27 1 26 15 18 1 27 15 28 1 28 15 29 1 29 16 19 1 30 16 30 1 31 16 31 1 32 17 32 1 33 18 20 1 34 18 33 1 35 18 34 1 36 19 20 1 37 19 35 1 38 19 36 1 39 20 37 1 40 20 38 1 @SUBSTRUCTURE 1 noname 1