@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445474 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 8.9460 -11.7368 7.2045 O.2 1 noname -0.2993 2 C1 8.7509 -12.6799 6.4515 C.2 1 noname 0.1056 3 C2 9.7659 -13.5399 6.0735 C.2 1 noname 0.0229 4 C3 10.7040 -13.9459 7.0506 C.2 1 noname 0.0594 5 C4 9.8499 -14.0709 4.7525 C.2 1 noname 0.0039 6 O2 10.6679 -13.4738 8.3217 O.3 1 noname -0.2686 7 C5 11.7010 -14.8779 6.7356 C.2 1 noname 0.0610 8 C6 10.8589 -15.0289 4.4465 C.2 1 noname 0.0031 9 C7 8.9608 -13.6498 3.7254 C.2 1 noname 0.0555 10 O3 12.5900 -15.2599 7.6817 O.3 1 noname -0.2648 11 C8 11.7749 -15.4199 5.4466 C.2 1 noname 0.0435 12 C9 10.9999 -15.6109 3.0914 C.3 1 noname 0.0163 13 O4 8.3787 -14.4778 2.8174 O.3 1 noname -0.3535 14 C10 8.5587 -12.3387 3.4515 C.2 1 noname 0.0042 15 O5 12.7500 -16.3239 5.1926 O.3 1 noname -0.2726 16 C11 7.6186 -13.7197 1.9944 C.2 1 noname 0.0593 17 C12 7.7077 -12.3796 2.3554 C.2 1 noname 0.0266 18 C13 6.8225 -14.1247 0.9163 C.2 1 noname 0.0892 19 C14 7.0075 -11.3685 1.6594 C.2 1 noname 0.0017 20 O6 6.7365 -15.4288 0.5714 O.3 1 noname -0.2605 21 C15 6.1125 -13.1396 0.2033 C.2 1 noname 0.0532 22 C16 6.1974 -11.7685 0.5584 C.2 1 noname 0.0279 23 C17 7.0965 -10.0514 2.0555 C.2 1 noname 0.0944 24 O7 5.3434 -13.5286 -0.8396 O.3 1 noname -0.2719 25 C18 5.4313 -10.8104 -0.2676 C.3 1 noname 0.0204 26 O8 8.1525 -9.5583 2.4245 O.2 1 noname -0.3021 27 H1 7.8358 -12.8058 6.0915 H 1 noname 0.1099 28 H2 9.9848 -12.7897 8.4878 H 1 noname 0.2183 29 H3 12.4520 -14.8198 8.5488 H 1 noname 0.2184 30 H4 11.8789 -16.2519 3.0085 H 1 noname 0.0281 31 H5 10.1218 -16.2149 2.8585 H 1 noname 0.0281 32 H6 11.0949 -14.8128 2.3544 H 1 noname 0.0281 33 H7 8.8477 -11.5006 3.9565 H 1 noname 0.0658 34 H8 13.3200 -16.5159 5.9677 H 1 noname 0.2183 35 H9 7.2675 -16.0308 1.1364 H 1 noname 0.2184 36 H10 6.2944 -9.4713 2.0305 H 1 noname 0.1098 37 H11 5.3574 -14.4956 -1.0016 H 1 noname 0.2183 38 H12 4.3662 -11.0344 -0.1865 H 1 noname 0.0281 39 H13 5.7333 -10.9134 -1.3116 H 1 noname 0.0281 40 H14 5.5903 -9.7753 0.0274 H 1 noname 0.0281 @BOND 1 1 2 2 2 2 3 1 3 2 27 1 4 3 4 2 5 3 5 1 6 4 6 1 7 4 7 1 8 5 8 2 9 5 9 1 10 6 28 1 11 7 10 1 12 7 11 2 13 8 12 1 14 8 11 1 15 9 13 1 16 9 14 2 17 10 29 1 18 11 15 1 19 12 30 1 20 12 31 1 21 12 32 1 22 13 16 1 23 14 17 1 24 14 33 1 25 15 34 1 26 16 18 1 27 16 17 2 28 17 19 1 29 18 20 1 30 18 21 2 31 19 22 2 32 19 23 1 33 20 35 1 34 21 24 1 35 21 22 1 36 22 25 1 37 23 26 2 38 23 36 1 39 24 37 1 40 25 38 1 41 25 39 1 42 25 40 1 @SUBSTRUCTURE 1 noname 1