@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3619 27 29 1 SMALL USER_CHARGES @ATOM 1 Br1 6.5989 5.2767 2.2842 Br 1 noname -0.0507 2 C1 4.9689 5.0388 3.1532 C.2 1 noname -0.0248 3 C2 3.9259 4.3369 2.5203 C.2 1 noname -0.0318 4 C3 4.7739 5.5628 4.4442 C.2 1 noname -0.0565 5 C4 2.6899 4.1439 3.1753 C.2 1 noname -0.0231 6 C5 3.5409 5.3909 5.0942 C.2 1 noname -0.0547 7 N1 1.6429 3.4950 2.6023 N.3 1 noname 0.0158 8 C6 2.5019 4.6889 4.4593 C.2 1 noname -0.0547 9 C7 1.6958 2.3361 1.8964 C.2 1 noname 0.0884 10 N2 2.8587 1.6632 1.6915 N.2 1 noname -0.2092 11 C8 0.5018 1.8111 1.3715 C.2 1 noname 0.0584 12 C9 2.9157 0.5052 0.9925 C.2 1 noname 0.0616 13 N3 -0.7021 2.4192 1.5385 N.2 1 noname -0.1741 14 C10 0.5838 0.6022 0.6425 C.2 1 noname 0.0337 15 N4 1.7776 -0.0136 0.4736 N.2 1 noname -0.2329 16 C11 -1.8531 1.9142 1.0286 C.2 1 noname 0.0906 17 C12 -0.5962 0.0623 0.1036 C.2 1 noname 0.0216 18 F1 -2.9761 2.5432 1.2226 F 1 noname -0.1283 19 C13 -1.8241 0.7173 0.2937 C.2 1 noname 0.0422 20 H1 4.0609 3.9679 1.5773 H 1 noname 0.0651 21 H2 5.5218 6.0739 4.9162 H 1 noname 0.0634 22 H3 3.3978 5.7769 6.0283 H 1 noname 0.0623 23 H4 0.7599 3.8731 2.7464 H 1 noname 0.1358 24 H5 1.6089 4.5720 4.9393 H 1 noname 0.0639 25 H6 3.8076 0.0283 0.8576 H 1 noname 0.1062 26 H7 -0.5622 -0.8075 -0.4282 H 1 noname 0.0647 27 H8 -2.6822 0.3263 -0.0981 H 1 noname 0.0671 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 20 1 6 4 6 2 7 4 21 1 8 5 7 1 9 5 8 2 10 6 8 1 11 6 22 1 12 7 9 1 13 7 23 1 14 8 24 1 15 9 10 2 16 9 11 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 2 21 12 25 1 22 13 16 1 23 14 17 2 24 14 15 1 25 16 18 1 26 16 19 2 27 17 19 1 28 17 26 1 29 19 27 1 @SUBSTRUCTURE 1 noname 1