@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3962 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 -5.6363 0.6251 -4.2924 S.2 1 noname -0.1175 2 C1 -5.4414 0.8532 -2.5894 C.2 1 noname 0.0669 3 N1 -5.1854 -0.1616 -1.7464 N.3 1 noname -0.1750 4 C2 -5.4804 2.1612 -1.9043 C.3 1 noname 0.0318 5 C3 -5.0125 0.3193 -0.5164 C.2 1 noname -0.0166 6 C4 -5.1635 1.7043 -0.5454 C.2 1 noname -0.0293 7 C5 -6.8554 2.8652 -1.9743 C.3 1 noname -0.0310 8 C6 -4.7076 -0.3605 0.6725 C.2 1 noname -0.0379 9 C7 -5.0046 2.4633 0.6275 C.2 1 noname -0.0478 10 C8 -7.1365 3.4462 -3.3732 C.3 1 noname 0.0346 11 C9 -4.5536 0.3935 1.8535 C.2 1 noname -0.0547 12 C10 -4.6997 1.7964 1.8306 C.2 1 noname -0.0631 13 C11 -8.3555 4.2053 -3.3751 C.2 1 noname 0.1390 14 O1 -8.3195 5.4003 -3.6331 O.2 1 noname -0.2545 15 O2 -9.5005 3.5833 -3.1021 O.3 1 noname -0.2096 16 C12 -10.7225 4.3224 -3.1020 C.3 1 noname 0.0453 17 H1 -5.1045 -1.0925 -2.0023 H 1 noname 0.1347 18 H2 -4.6915 2.8142 -2.2793 H 1 noname 0.0422 19 H3 -7.6504 2.1643 -1.7062 H 1 noname 0.0282 20 H4 -6.8645 3.6892 -1.2583 H 1 noname 0.0282 21 H5 -4.5966 -1.3744 0.6826 H 1 noname 0.0639 22 H6 -5.1096 3.4783 0.6086 H 1 noname 0.0626 23 H7 -6.3046 4.0873 -3.6681 H 1 noname 0.0372 24 H8 -7.2356 2.6383 -4.0971 H 1 noname 0.0372 25 H9 -4.3327 -0.0794 2.7306 H 1 noname 0.0623 26 H10 -4.5837 2.3324 2.6916 H 1 noname 0.0622 27 H11 -11.5465 3.6504 -2.8660 H 1 noname 0.0536 28 H12 -10.6796 5.1134 -2.3510 H 1 noname 0.0536 29 H13 -10.8916 4.7634 -4.0850 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 17 1 6 4 6 1 7 4 7 1 8 4 18 1 9 5 8 1 10 5 6 2 11 6 9 1 12 7 10 1 13 7 19 1 14 7 20 1 15 8 11 2 16 8 21 1 17 9 12 2 18 9 22 1 19 10 13 1 20 10 23 1 21 10 24 1 22 11 12 1 23 11 25 1 24 12 26 1 25 13 14 2 26 13 15 1 27 15 16 1 28 16 27 1 29 16 28 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1