@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3996 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 2.1601 -0.1798 1.9799 S.3 1 noname -0.0620 2 S2 1.9050 -2.0666 2.7949 S.3 1 noname -0.0620 3 C1 0.5561 0.3031 1.5440 C.2 1 noname -0.0618 4 C2 1.2690 -1.7536 4.3749 C.2 1 noname -0.0618 5 N1 -0.5458 -0.4497 1.7131 N.3 1 noname -0.0420 6 C3 0.2001 1.5281 0.9791 C.2 1 noname 0.0016 7 N2 1.0369 -0.5297 4.8819 N.3 1 noname -0.0420 8 C4 0.8980 -2.7205 5.3099 C.2 1 noname 0.0016 9 C5 -1.6107 0.2402 1.2832 C.2 1 noname -0.0745 10 C6 -1.1818 1.4821 0.8182 C.2 1 noname -0.0234 11 C7 1.1059 2.6400 0.6452 C.3 1 noname -0.0165 12 C8 0.5339 -0.6596 6.1169 C.2 1 noname -0.0745 13 C9 0.4360 -2.0165 6.4178 C.2 1 noname -0.0234 14 C10 0.9829 -4.1814 5.1470 C.3 1 noname -0.0165 15 C11 -2.9687 -0.1156 1.2602 C.2 1 noname -0.0426 16 C12 -2.0968 2.4241 0.3183 C.2 1 noname -0.0386 17 C13 1.2039 2.8571 -0.8795 C.3 1 noname 0.0251 18 C14 0.1389 0.3213 7.0399 C.2 1 noname -0.0426 19 C15 -0.0529 -2.4484 7.6628 C.2 1 noname -0.0386 20 C16 -0.4169 -4.8263 5.0700 C.3 1 noname 0.0251 21 C17 -3.8957 0.8183 0.7563 C.2 1 noname -0.0511 22 C18 -3.4637 2.0792 0.2904 C.2 1 noname -0.0539 23 C19 2.1248 3.9520 -1.2055 C.2 1 noname 0.0326 24 C20 -0.3570 -0.0995 8.2899 C.2 1 noname -0.0511 25 C21 -0.4519 -1.4744 8.5998 C.2 1 noname -0.0539 26 C22 -0.3260 -6.2781 4.8811 C.2 1 noname 0.0326 27 O1 3.1506 3.7361 -1.8854 O.2 1 noname -0.2984 28 N3 1.8768 5.1990 -0.7864 N.3 1 noname -0.0908 29 O2 -0.7980 -6.8140 3.8552 O.2 1 noname -0.2984 30 N4 0.2558 -7.0510 5.8061 N.3 1 noname -0.0908 31 H1 -0.5658 -1.3416 2.0911 H 1 noname 0.1533 32 H2 1.2059 0.3102 4.4260 H 1 noname 0.1533 33 H3 0.7389 3.5480 1.1262 H 1 noname 0.0322 34 H4 2.1038 2.4231 1.0322 H 1 noname 0.0322 35 H5 1.5268 -4.4123 4.2291 H 1 noname 0.0322 36 H6 1.5378 -4.5963 5.9910 H 1 noname 0.0322 37 H7 -3.2767 -1.0265 1.6013 H 1 noname 0.0642 38 H8 -1.7839 3.3361 -0.0145 H 1 noname 0.0629 39 H9 1.5628 1.9402 -1.3505 H 1 noname 0.0364 40 H10 0.2229 3.0991 -1.2884 H 1 noname 0.0364 41 H11 0.2108 1.3123 6.8120 H 1 noname 0.0642 42 H12 -0.1190 -3.4423 7.8858 H 1 noname 0.0629 43 H13 -0.9709 -4.6322 5.9880 H 1 noname 0.0364 44 H14 -0.9649 -4.3932 4.2311 H 1 noname 0.0364 45 H15 -4.8887 0.5833 0.7304 H 1 noname 0.0623 46 H16 -4.1458 2.7472 -0.0694 H 1 noname 0.0622 47 H17 -0.6501 0.5954 8.9779 H 1 noname 0.0623 48 H18 -0.8110 -1.7644 9.5098 H 1 noname 0.0622 49 H19 2.4927 5.9120 -1.0114 H 1 noname 0.1271 50 H20 1.0847 5.3860 -0.2594 H 1 noname 0.1271 51 H21 0.3048 -8.0088 5.6691 H 1 noname 0.1271 52 H22 0.6257 -6.6539 6.6091 H 1 noname 0.1271 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 31 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 32 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 33 1 21 11 34 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 35 1 27 14 36 1 28 15 21 2 29 15 37 1 30 16 22 2 31 16 38 1 32 17 23 1 33 17 39 1 34 17 40 1 35 18 24 2 36 18 41 1 37 19 25 2 38 19 42 1 39 20 26 1 40 20 43 1 41 20 44 1 42 21 22 1 43 21 45 1 44 22 46 1 45 23 27 2 46 23 28 1 47 24 25 1 48 24 47 1 49 25 48 1 50 26 29 2 51 26 30 1 52 28 49 1 53 28 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1