@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3935 29 31 1 SMALL USER_CHARGES @ATOM 1 S1 -4.1190 0.1788 1.9685 S.3 1 noname -0.1188 2 C1 -2.5341 0.6058 1.3976 C.2 1 noname -0.0106 3 C2 -5.0781 1.6868 2.2086 C.3 1 noname -0.0136 4 C3 -1.6281 -0.4380 1.1246 C.2 1 noname 0.0108 5 C4 -2.1381 1.9499 1.2086 C.2 1 noname -0.0251 6 C5 -0.3451 -0.1130 0.6596 C.2 1 noname 0.0167 7 C6 -0.8452 2.2599 0.7417 C.2 1 noname -0.0237 8 N1 0.6717 -0.9269 0.3547 N.2 1 noname -0.2294 9 C7 0.0467 1.2080 0.4547 C.2 1 noname -0.0467 10 C8 1.6737 -0.1169 -0.0311 C.2 1 noname -0.0325 11 N2 1.3217 1.1900 0.0097 N.3 1 noname -0.0176 12 C9 2.1266 2.2431 -0.3461 C.2 1 noname -0.0236 13 C10 1.6205 3.3381 -1.0821 C.2 1 noname -0.0547 14 C11 3.4995 2.2461 -0.0061 C.2 1 noname -0.0547 15 C12 2.4515 4.4092 -1.4520 C.2 1 noname -0.0619 16 C13 4.3345 3.3142 -0.3750 C.2 1 noname -0.0619 17 C14 3.8094 4.3982 -1.0970 C.2 1 noname -0.0850 18 H1 -6.0771 1.4249 2.5546 H 1 noname 0.0347 19 H2 -4.5931 2.3169 2.9546 H 1 noname 0.0347 20 H3 -5.1551 2.2279 1.2646 H 1 noname 0.0347 21 H4 -1.8982 -1.4120 1.2646 H 1 noname 0.0657 22 H5 -2.7861 2.7089 1.4126 H 1 noname 0.0635 23 H6 -0.5662 3.2330 0.6227 H 1 noname 0.0643 24 H7 2.5867 -0.4609 -0.3331 H 1 noname 0.1019 25 H8 0.6415 3.3542 -1.3680 H 1 noname 0.0642 26 H9 3.8965 1.4692 0.5239 H 1 noname 0.0642 27 H10 2.0694 5.1922 -1.9829 H 1 noname 0.0623 28 H11 5.3214 3.3032 -0.1170 H 1 noname 0.0623 29 H12 4.4144 5.1742 -1.3659 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 18 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 21 1 10 5 7 2 11 5 22 1 12 6 8 1 13 6 9 2 14 7 9 1 15 7 23 1 16 8 10 2 17 9 11 1 18 10 11 1 19 10 24 1 20 11 12 1 21 12 13 2 22 12 14 1 23 13 15 1 24 13 25 1 25 14 16 2 26 14 26 1 27 15 17 2 28 15 27 1 29 16 17 1 30 16 28 1 31 17 29 1 @SUBSTRUCTURE 1 noname 1