@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440886 37 40 1 SMALL USER_CHARGES @ATOM 1 F1 4.6053 3.1265 -4.5183 F 1 noname -0.1644 2 C1 4.3202 2.1165 -3.7472 C.2 1 noname 0.0338 3 C2 4.8272 2.0616 -2.4402 C.2 1 noname 0.0006 4 C3 3.5022 1.0766 -4.2182 C.2 1 noname 0.0006 5 C4 4.5191 0.9696 -1.6111 C.2 1 noname -0.0141 6 C5 3.1972 -0.0133 -3.3861 C.2 1 noname -0.0141 7 C6 3.7001 -0.0943 -2.0631 C.2 1 noname -0.0313 8 C7 3.4110 -1.1882 -1.1930 C.2 1 noname 0.0455 9 N1 3.8320 -1.1352 0.1039 N.2 1 noname -0.2531 10 C8 2.7110 -2.3602 -1.5830 C.2 1 noname 0.0414 11 N2 3.6100 -2.1031 0.9510 N.3 1 noname -0.0320 12 C9 2.4740 -3.3972 -0.6630 C.2 1 noname 0.0382 13 C10 2.9569 -3.2261 0.6360 C.2 1 noname 0.0301 14 C11 3.9499 -2.2201 2.2390 C.2 1 noname 0.0094 15 N3 2.8899 -4.0251 1.7111 N.2 1 noname -0.1576 16 N4 3.4949 -3.4080 2.6821 N.2 1 noname -0.1657 17 C12 4.6849 -1.2320 3.0411 C.3 1 noname 0.0746 18 C13 6.0388 -0.9840 2.5031 C.2 1 noname -0.0637 19 C14 7.0188 -1.9999 2.5322 C.2 1 noname -0.0432 20 C15 6.3738 0.2730 1.9591 C.2 1 noname -0.0432 21 C16 8.3058 -1.7639 2.0192 C.2 1 noname -0.0309 22 C17 7.6597 0.5090 1.4432 C.2 1 noname -0.0309 23 C18 8.6267 -0.5108 1.4723 C.2 1 noname 0.0004 24 O1 9.8647 -0.2918 0.9783 O.3 1 noname -0.2862 25 H1 5.4221 2.8126 -2.0882 H 1 noname 0.0653 26 H2 3.1262 1.1106 -5.1671 H 1 noname 0.0653 27 H3 4.9051 0.9586 -0.6661 H 1 noname 0.0630 28 H4 2.5961 -0.7452 -3.7631 H 1 noname 0.0630 29 H5 2.3710 -2.4761 -2.5370 H 1 noname 0.0647 30 H6 1.9730 -4.2431 -0.9339 H 1 noname 0.0661 31 H7 4.7678 -1.5910 4.0681 H 1 noname 0.0397 32 H8 4.1018 -0.3100 3.0501 H 1 noname 0.0397 33 H9 6.7937 -2.9139 2.9272 H 1 noname 0.0626 34 H10 5.6778 1.0190 1.9292 H 1 noname 0.0626 35 H11 9.0067 -2.5059 2.0422 H 1 noname 0.0650 36 H12 7.8887 1.4211 1.0473 H 1 noname 0.0650 37 H13 10.0076 0.6072 0.6153 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 25 1 6 4 6 2 7 4 26 1 8 5 7 2 9 5 27 1 10 6 7 1 11 6 28 1 12 7 8 1 13 8 9 2 14 8 10 1 15 9 11 1 16 10 12 2 17 10 29 1 18 11 13 1 19 11 14 1 20 12 13 1 21 12 30 1 22 13 15 2 23 14 16 2 24 14 17 1 25 15 16 1 26 17 18 1 27 17 31 1 28 17 32 1 29 18 19 2 30 18 20 1 31 19 21 1 32 19 33 1 33 20 22 2 34 20 34 1 35 21 23 2 36 21 35 1 37 22 23 1 38 22 36 1 39 23 24 1 40 24 37 1 @SUBSTRUCTURE 1 noname 1