@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445140 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 32.7135 -17.5094 -2.9035 O.2 1 noname -0.2629 2 C1 33.0134 -16.3874 -2.4334 C.2 1 noname 0.1235 3 N1 32.3094 -15.8173 -1.4124 N.3 1 noname -0.1220 4 C2 34.1004 -15.6673 -2.9784 C.2 1 noname 0.0589 5 C3 31.2224 -16.2653 -0.7084 C.2 1 noname 0.0022 6 N2 34.3954 -14.4423 -2.4633 N.2 1 noname -0.2000 7 C4 34.9143 -16.1323 -4.0393 C.2 1 noname 0.0959 8 C5 30.6603 -15.4272 0.2995 C.2 1 noname 0.0093 9 C6 30.6763 -17.5602 -0.8783 C.2 1 noname 0.0184 10 C7 35.4103 -13.6592 -2.9033 C.2 1 noname 0.0049 11 N3 35.9303 -15.3492 -4.4793 N.2 1 noname -0.2384 12 N4 34.7423 -17.3152 -4.6483 N.3 1 noname -0.0995 13 N5 31.0433 -14.1112 0.5116 N.3 1 noname -0.1246 14 C8 29.6293 -15.9562 1.1126 C.2 1 noname -0.0264 15 N6 29.6763 -18.0052 -0.0833 N.2 1 noname -0.2817 16 C9 36.2093 -14.1331 -3.9522 C.2 1 noname 0.0399 17 C10 30.9702 -13.4692 1.7986 C.3 1 noname 0.0031 18 C11 31.4712 -13.2232 -0.5323 C.3 1 noname 0.0031 19 C12 29.1463 -17.2522 0.9026 C.2 1 noname -0.0075 20 C13 32.3502 -12.9141 2.1926 C.3 1 noname -0.0400 21 C14 32.8931 -12.7201 -0.2433 C.3 1 noname -0.0400 22 C15 32.9001 -11.9831 1.1027 C.3 1 noname -0.0508 23 H1 32.6374 -14.9473 -1.1443 H 1 noname 0.1376 24 H2 31.0343 -18.1992 -1.5823 H 1 noname 0.0856 25 H3 35.5873 -12.7482 -2.4803 H 1 noname 0.0856 26 H4 35.3342 -17.5752 -5.3702 H 1 noname 0.1258 27 H5 34.0263 -17.9082 -4.3663 H 1 noname 0.1258 28 H6 29.1833 -15.3882 1.8306 H 1 noname 0.0656 29 H7 36.9832 -13.5741 -4.3112 H 1 noname 0.0856 30 H8 30.2522 -12.6492 1.7546 H 1 noname 0.0434 31 H9 30.6732 -14.1451 2.5996 H 1 noname 0.0434 32 H10 31.4232 -13.6622 -1.5262 H 1 noname 0.0434 33 H11 30.8011 -12.3612 -0.5443 H 1 noname 0.0434 34 H12 28.3902 -17.6211 1.4797 H 1 noname 0.0839 35 H13 33.0421 -13.7461 2.3337 H 1 noname 0.0280 36 H14 32.2651 -12.3621 3.1297 H 1 noname 0.0280 37 H15 33.5811 -13.5641 -0.1912 H 1 noname 0.0280 38 H16 33.2111 -12.0421 -1.0352 H 1 noname 0.0280 39 H17 32.2731 -11.0931 1.0337 H 1 noname 0.0267 40 H18 33.9181 -11.6860 1.3527 H 1 noname 0.0267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 23 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 2 12 7 12 1 13 8 13 1 14 8 14 1 15 9 15 2 16 9 24 1 17 10 16 2 18 10 25 1 19 11 16 1 20 12 26 1 21 12 27 1 22 13 17 1 23 13 18 1 24 14 19 2 25 14 28 1 26 15 19 1 27 16 29 1 28 17 20 1 29 17 30 1 30 17 31 1 31 18 21 1 32 18 32 1 33 18 33 1 34 19 34 1 35 20 22 1 36 20 35 1 37 20 36 1 38 21 22 1 39 21 37 1 40 21 38 1 41 22 39 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1