@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3965 32 33 1 SMALL USER_CHARGES @ATOM 1 S1 -5.3899 0.3587 -4.3103 S.2 1 noname -0.1161 2 C1 -5.0899 0.6047 -2.6232 C.2 1 noname 0.0702 3 N1 -4.9320 -0.4051 -1.7371 N.3 1 noname -0.1685 4 C2 -5.0340 1.9378 -1.9891 C.3 1 noname 0.0315 5 C3 -4.7890 0.1218 -0.5110 C.2 1 noname -0.0153 6 C4 -4.9460 -1.7952 -2.0431 C.3 1 noname -0.0029 7 C5 -4.8520 1.5119 -0.5980 C.2 1 noname -0.0280 8 C6 -3.8640 2.8199 -2.4821 C.3 1 noname -0.0399 9 C7 -4.6161 -0.5170 0.7300 C.2 1 noname -0.0366 10 C8 -4.7521 2.3100 0.5550 C.2 1 noname -0.0474 11 C9 -4.1071 3.3710 -3.8972 C.3 1 noname -0.0430 12 C10 -4.5091 0.2749 1.8901 C.2 1 noname -0.0543 13 C11 -4.5771 1.6810 1.8031 C.2 1 noname -0.0625 14 C12 -3.0110 4.3841 -4.2701 C.3 1 noname 0.0335 15 C13 -3.2181 4.8972 -5.5961 C.2 1 noname 0.1348 16 O1 -2.3851 4.7212 -6.4691 O.2 1 noname -0.2559 17 O2 -4.3102 5.5782 -5.8821 O.3 1 noname -0.2189 18 H1 -5.9861 2.4569 -2.1061 H 1 noname 0.0422 19 H2 -5.0841 -1.9641 -3.1121 H 1 noname 0.0402 20 H3 -4.0010 -2.2471 -1.7380 H 1 noname 0.0402 21 H4 -5.7631 -2.2811 -1.5060 H 1 noname 0.0402 22 H5 -3.7591 3.6710 -1.8060 H 1 noname 0.0277 23 H6 -2.9320 2.2509 -2.4721 H 1 noname 0.0277 24 H7 -4.5731 -1.5340 0.7900 H 1 noname 0.0639 25 H8 -4.8021 3.3271 0.4891 H 1 noname 0.0626 26 H9 -4.0911 2.5530 -4.6161 H 1 noname 0.0272 27 H10 -5.0811 3.8610 -3.9311 H 1 noname 0.0272 28 H11 -4.3842 -0.1719 2.7992 H 1 noname 0.0623 29 H12 -4.5002 2.2461 2.6492 H 1 noname 0.0622 30 H13 -3.0291 5.2162 -3.5651 H 1 noname 0.0372 31 H14 -2.0371 3.8951 -4.2151 H 1 noname 0.0372 32 H15 -4.3523 5.8763 -6.8141 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 4 18 1 9 5 9 1 10 5 7 2 11 6 19 1 12 6 20 1 13 6 21 1 14 7 10 1 15 8 11 1 16 8 22 1 17 8 23 1 18 9 12 2 19 9 24 1 20 10 13 2 21 10 25 1 22 11 14 1 23 11 26 1 24 11 27 1 25 12 13 1 26 12 28 1 27 13 29 1 28 14 15 1 29 14 30 1 30 14 31 1 31 15 16 2 32 15 17 1 33 17 32 1 @SUBSTRUCTURE 1 noname 1