@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441547 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.9096 -10.0105 1.0412 O.2 1 noname -0.2810 2 C1 3.0406 -9.5404 0.7863 C.2 1 noname 0.0635 3 N1 3.1375 -8.2264 0.4373 N.3 1 noname 0.0141 4 C2 4.2075 -10.3404 0.8543 C.2 1 noname 0.0621 5 C3 4.3295 -7.6324 0.1434 C.2 1 noname -0.0814 6 N2 4.1405 -11.6504 1.1974 N.2 1 noname -0.2189 7 C4 5.4565 -9.7464 0.5534 C.2 1 noname 0.0478 8 C5 5.5145 -8.3753 0.1944 C.2 1 noname -0.0120 9 C6 5.2464 -12.4233 1.2644 C.2 1 noname 0.0555 10 C7 6.5944 -10.5774 0.6304 C.2 1 noname 0.0580 11 N3 6.4514 -11.8793 0.9804 N.2 1 noname -0.2205 12 N4 7.8304 -10.0973 0.3584 N.3 1 noname -0.0993 13 C8 9.0044 -10.8963 0.4195 C.3 1 noname 0.0265 14 C9 10.1834 -10.0972 0.0355 C.2 1 noname -0.0486 15 C10 11.2264 -9.8602 0.9545 C.2 1 noname -0.0531 16 C11 10.2814 -9.5672 -1.2674 C.2 1 noname -0.0531 17 C12 12.3483 -9.1021 0.5776 C.2 1 noname -0.0594 18 C13 11.4023 -8.8081 -1.6454 C.2 1 noname -0.0594 19 C14 12.4363 -8.5761 -0.7223 C.2 1 noname -0.0613 20 H1 2.3265 -7.6973 0.3964 H 1 noname 0.1368 21 H2 4.3565 -6.6453 -0.1125 H 1 noname 0.0754 22 H3 6.4034 -7.9243 -0.0264 H 1 noname 0.0641 23 H4 5.1734 -13.4073 1.5255 H 1 noname 0.1062 24 H5 7.9214 -9.1653 0.1075 H 1 noname 0.1300 25 H6 8.9114 -11.7423 -0.2654 H 1 noname 0.0482 26 H7 9.1174 -11.2843 1.4345 H 1 noname 0.0482 27 H8 11.1713 -10.2391 1.9006 H 1 noname 0.0626 28 H9 9.5343 -9.7331 -1.9423 H 1 noname 0.0626 29 H10 13.1003 -8.9351 1.2466 H 1 noname 0.0622 30 H11 11.4663 -8.4281 -2.5893 H 1 noname 0.0622 31 H12 13.2512 -8.0260 -0.9963 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 21 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 22 1 14 9 11 2 15 9 23 1 16 10 12 1 17 10 11 1 18 12 13 1 19 12 24 1 20 13 14 1 21 13 25 1 22 13 26 1 23 14 15 2 24 14 16 1 25 15 17 1 26 15 27 1 27 16 18 2 28 16 28 1 29 17 19 2 30 17 29 1 31 18 19 1 32 18 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1