@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3961 29 30 1 SMALL USER_CHARGES @ATOM 1 S1 -10.0352 3.3076 2.2340 S.2 1 noname -0.1161 2 C1 -8.4462 2.6336 2.1071 C.2 1 noname 0.0703 3 N1 -8.0502 1.5245 2.7732 N.3 1 noname -0.1685 4 C2 -7.3652 3.2377 1.3051 C.3 1 noname 0.0320 5 C3 -6.7492 1.3156 2.5152 C.2 1 noname -0.0153 6 C4 -8.8613 0.7295 3.6313 C.3 1 noname -0.0029 7 C5 -6.2842 2.3117 1.6581 C.2 1 noname -0.0280 8 C6 -7.6423 3.2467 -0.2169 C.3 1 noname -0.0310 9 C7 -5.8882 0.3076 2.9863 C.2 1 noname -0.0366 10 C8 -4.9402 2.3397 1.2491 C.2 1 noname -0.0474 11 C9 -8.6904 4.3048 -0.6098 C.3 1 noname 0.0344 12 C10 -4.5402 0.3236 2.5763 C.2 1 noname -0.0543 13 C11 -4.0681 1.3357 1.7142 C.2 1 noname -0.0625 14 C12 -8.8124 4.3939 -2.0379 C.2 1 noname 0.1348 15 O1 -8.5595 5.4350 -2.6209 O.2 1 noname -0.2559 16 O2 -9.2065 3.3489 -2.7389 O.3 1 noname -0.2189 17 H1 -7.1372 4.2418 1.6641 H 1 noname 0.0422 18 H2 -9.8804 1.1146 3.6813 H 1 noname 0.0402 19 H3 -8.8944 -0.2954 3.2583 H 1 noname 0.0402 20 H4 -8.4403 0.7286 4.6383 H 1 noname 0.0402 21 H5 -6.7133 3.4828 -0.7399 H 1 noname 0.0282 22 H6 -7.9833 2.2617 -0.5418 H 1 noname 0.0282 23 H7 -6.2312 -0.4194 3.6144 H 1 noname 0.0639 24 H8 -4.6012 3.0718 0.6251 H 1 noname 0.0626 25 H9 -9.6615 4.0348 -0.1988 H 1 noname 0.0372 26 H10 -8.3914 5.2739 -0.2068 H 1 noname 0.0372 27 H11 -3.9012 -0.3993 2.9084 H 1 noname 0.0623 28 H12 -3.0901 1.3397 1.4252 H 1 noname 0.0622 29 H13 -9.2616 3.5209 -3.7009 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 17 1 9 5 9 1 10 5 7 2 11 6 18 1 12 6 19 1 13 6 20 1 14 7 10 1 15 8 11 1 16 8 21 1 17 8 22 1 18 9 12 2 19 9 23 1 20 10 13 2 21 10 24 1 22 11 14 1 23 11 25 1 24 11 26 1 25 12 13 1 26 12 27 1 27 13 28 1 28 14 15 2 29 14 16 1 30 16 29 1 @SUBSTRUCTURE 1 noname 1