@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447086 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 9.4358 -18.2213 5.0188 O.2 1 noname -0.2904 2 C1 9.7027 -17.0013 5.0539 C.2 1 noname 0.0583 3 N1 9.8166 -16.3052 3.8949 N.3 1 noname 0.0400 4 C2 9.8906 -16.3452 6.2839 C.2 1 noname 0.0684 5 C3 10.1086 -14.9772 3.9120 C.2 1 noname -0.0081 6 C4 10.1906 -14.9722 6.2629 C.2 1 noname -0.0239 7 N2 10.2755 -14.3742 5.0700 N.2 1 noname -0.2268 8 C5 10.2445 -14.2232 2.6610 C.3 1 noname 0.0751 9 N3 10.4126 -14.2132 7.3919 N.3 1 noname -0.1067 10 C6 11.3674 -14.7291 1.8551 C.2 1 noname 0.1368 11 C7 10.7335 -12.8151 7.3090 C.3 1 noname 0.0281 12 C8 10.3725 -14.7091 8.7380 C.3 1 noname 0.0281 13 O2 11.0594 -15.3841 0.8342 O.2 1 noname -0.2721 14 N4 12.6754 -14.4881 2.1911 N.3 1 noname -0.1277 15 C9 12.1004 -12.5701 7.9671 C.3 1 noname 0.0599 16 C10 11.7364 -14.4711 9.4050 C.3 1 noname 0.0599 17 C11 13.7863 -14.9210 1.5382 C.2 1 noname -0.0064 18 C12 13.0463 -13.6911 3.3211 C.3 1 noname 0.0151 19 O3 12.0884 -13.0931 9.2941 O.3 1 noname -0.3786 20 C13 14.9292 -14.4240 2.1643 C.2 1 noname 0.0014 21 C14 13.9212 -15.7510 0.4063 C.2 1 noname -0.0451 22 C15 14.5832 -13.5990 3.3122 C.3 1 noname -0.0100 23 C16 16.2251 -14.7190 1.7043 C.2 1 noname 0.0121 24 C17 15.2062 -16.0600 -0.0756 C.2 1 noname -0.0439 25 O4 17.2821 -14.1889 2.3873 O.3 1 noname -0.2749 26 C18 16.3491 -15.5479 0.5674 C.2 1 noname -0.0296 27 C19 18.6400 -14.4689 2.0354 C.3 1 noname 0.0423 28 H1 9.6926 -16.7622 3.0490 H 1 noname 0.1386 29 H2 9.8076 -16.8732 7.1489 H 1 noname 0.0708 30 H3 9.3155 -14.3292 2.0991 H 1 noname 0.0438 31 H4 10.3964 -13.1642 2.8691 H 1 noname 0.0438 32 H5 9.9765 -12.2451 7.8490 H 1 noname 0.0459 33 H6 10.7745 -12.4371 6.2871 H 1 noname 0.0459 34 H7 9.6115 -14.1581 9.2940 H 1 noname 0.0459 35 H8 10.1395 -15.7681 8.8170 H 1 noname 0.0459 36 H9 12.8794 -13.0651 7.3841 H 1 noname 0.0580 37 H10 12.3034 -11.5001 8.0011 H 1 noname 0.0580 38 H11 11.6814 -14.7460 10.4590 H 1 noname 0.0580 39 H12 12.4944 -15.0840 8.9151 H 1 noname 0.0580 40 H13 12.7233 -14.1620 4.2502 H 1 noname 0.0443 41 H14 12.6213 -12.6891 3.2462 H 1 noname 0.0443 42 H15 13.1042 -16.1330 -0.0666 H 1 noname 0.0639 43 H16 14.9152 -12.5710 3.1622 H 1 noname 0.0331 44 H17 15.0062 -14.0110 4.2292 H 1 noname 0.0331 45 H18 15.3101 -16.6589 -0.8945 H 1 noname 0.0624 46 H19 17.2720 -15.7838 0.2044 H 1 noname 0.0650 47 H20 19.2979 -13.9368 2.7224 H 1 noname 0.0535 48 H21 18.8379 -15.5388 2.1135 H 1 noname 0.0535 49 H22 18.8449 -14.1298 1.0185 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 29 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 7 1 12 8 10 1 13 8 30 1 14 8 31 1 15 9 11 1 16 9 12 1 17 10 13 2 18 10 14 1 19 11 15 1 20 11 32 1 21 11 33 1 22 12 16 1 23 12 34 1 24 12 35 1 25 14 17 1 26 14 18 1 27 15 19 1 28 15 36 1 29 15 37 1 30 16 19 1 31 16 38 1 32 16 39 1 33 17 20 2 34 17 21 1 35 18 22 1 36 18 40 1 37 18 41 1 38 20 23 1 39 20 22 1 40 21 24 2 41 21 42 1 42 22 43 1 43 22 44 1 44 23 25 1 45 23 26 2 46 24 26 1 47 24 45 1 48 25 27 1 49 26 46 1 50 27 47 1 51 27 48 1 52 27 49 1 @SUBSTRUCTURE 1 noname 1