@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446909 45 47 1 SMALL USER_CHARGES @ATOM 1 S1 14.3222 -2.7467 -1.5942 S.3 1 noname -0.2243 2 C1 13.9852 -2.3026 0.0477 C.2 1 noname 0.1132 3 C2 14.3562 -1.0567 -1.9651 C.2 1 noname 0.0134 4 N1 13.9001 -0.9836 0.2688 N.2 1 noname -0.1890 5 N2 13.7971 -3.1836 1.0537 N.3 1 noname 0.0237 6 C3 14.1071 -0.2696 -0.8421 C.2 1 noname 0.0899 7 C4 14.6151 -0.5836 -3.2641 C.2 1 noname 0.0824 8 C5 13.8601 -4.5315 0.9298 C.2 1 noname -0.0408 9 N3 14.0731 1.0703 -0.8331 N.3 1 noname -0.1025 10 O1 14.6491 0.6443 -3.5120 O.2 1 noname -0.2884 11 C6 14.8571 -1.4806 -4.3150 C.2 1 noname -0.0061 12 C7 12.8600 -5.3014 1.5528 C.2 1 noname -0.0448 13 C8 14.9090 -5.1894 0.2539 C.2 1 noname -0.0448 14 C9 16.1800 -1.7955 -4.6890 C.2 1 noname 0.0125 15 C10 13.7830 -2.0785 -5.0050 C.2 1 noname -0.0276 16 C11 12.8910 -6.7043 1.4779 C.2 1 noname -0.0304 17 C12 14.9400 -6.5923 0.1819 C.2 1 noname -0.0304 18 C13 16.4369 -2.7034 -5.7319 C.2 1 noname 0.0141 19 C14 14.0309 -2.9824 -6.0499 C.2 1 noname -0.0374 20 C15 13.9269 -7.3623 0.7930 C.2 1 noname -0.0212 21 O2 17.7469 -2.9594 -6.0228 O.3 1 noname -0.2763 22 C16 15.3519 -3.2954 -6.4118 C.2 1 noname -0.0103 23 O3 13.8888 -8.7272 0.7680 O.3 1 noname -0.2789 24 C17 18.1418 -3.8974 -7.0267 C.3 1 noname 0.0423 25 C18 14.9038 -9.5141 0.1401 C.3 1 noname 0.0505 26 C19 14.5558 -10.9961 0.3101 C.3 1 noname -0.0410 27 H1 13.5521 -2.8225 1.9198 H 1 noname 0.1365 28 H2 13.8940 1.5443 -0.0070 H 1 noname 0.1258 29 H3 14.2290 1.5634 -1.6550 H 1 noname 0.1258 30 H4 12.1020 -4.8413 2.0599 H 1 noname 0.0640 31 H5 15.6590 -4.6504 -0.1800 H 1 noname 0.0640 32 H6 16.9669 -1.3664 -4.1979 H 1 noname 0.0657 33 H7 12.8180 -1.8594 -4.7509 H 1 noname 0.0630 34 H8 12.1559 -7.2493 1.9289 H 1 noname 0.0650 35 H9 15.7049 -7.0493 -0.3139 H 1 noname 0.0650 36 H10 13.2509 -3.4144 -6.5458 H 1 noname 0.0623 37 H11 15.5179 -3.9553 -7.1707 H 1 noname 0.0650 38 H12 19.2307 -3.9323 -7.0657 H 1 noname 0.0535 39 H13 17.7658 -4.8923 -6.7847 H 1 noname 0.0535 40 H14 17.7647 -3.5883 -8.0026 H 1 noname 0.0535 41 H15 15.8717 -9.3221 0.6071 H 1 noname 0.0568 42 H16 14.9587 -9.2821 -0.9248 H 1 noname 0.0568 43 H17 13.5947 -11.2020 -0.1627 H 1 noname 0.0254 44 H18 14.4957 -11.2380 1.3711 H 1 noname 0.0254 45 H19 15.3267 -11.6080 -0.1567 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 27 1 10 6 9 1 11 7 10 2 12 7 11 1 13 8 12 2 14 8 13 1 15 9 28 1 16 9 29 1 17 11 14 2 18 11 15 1 19 12 16 1 20 12 30 1 21 13 17 2 22 13 31 1 23 14 18 1 24 14 32 1 25 15 19 2 26 15 33 1 27 16 20 2 28 16 34 1 29 17 20 1 30 17 35 1 31 18 21 1 32 18 22 2 33 19 22 1 34 19 36 1 35 20 23 1 36 21 24 1 37 22 37 1 38 23 25 1 39 24 38 1 40 24 39 1 41 24 40 1 42 25 26 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 47 26 45 1 @SUBSTRUCTURE 1 noname 1