@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446269 53 57 1 SMALL USER_CHARGES @ATOM 1 F1 7.5684 -0.4338 3.2138 F 1 noname -0.1587 2 C1 6.7633 -1.1088 2.4398 C.2 1 noname 0.0471 3 C2 6.9483 -2.4919 2.2348 C.2 1 noname 0.0381 4 C3 5.7022 -0.4358 1.8118 C.2 1 noname 0.0076 5 N1 8.0043 -3.1019 2.8399 N.3 1 noname -0.1118 6 C4 6.0692 -3.1759 1.3658 C.2 1 noname 0.0130 7 C5 4.8221 -1.1358 0.9728 C.2 1 noname -0.0128 8 C6 8.0242 -4.3279 3.4190 C.2 1 noname 0.1217 9 C7 4.9861 -2.5188 0.7379 C.2 1 noname -0.0068 10 O1 9.1212 -4.6918 3.9000 O.2 1 noname -0.2542 11 N2 6.9241 -5.1249 3.4760 N.3 1 noname -0.1255 12 C8 4.0300 -3.2298 -0.1520 C.3 1 noname 0.4161 13 C9 6.8721 -6.3849 3.9711 C.2 1 noname -0.0158 14 F2 4.2590 -4.5828 -0.2570 F 1 noname -0.1661 15 F3 2.7479 -3.0808 0.3210 F 1 noname -0.1661 16 F4 4.0880 -2.7068 -1.4210 F 1 noname -0.1661 17 C10 6.1940 -7.3549 3.2091 C.2 1 noname -0.0166 18 C11 7.4251 -6.7489 5.2142 C.2 1 noname -0.0298 19 C12 6.0650 -8.6889 3.6562 C.2 1 noname -0.0309 20 C13 7.3190 -8.0709 5.6722 C.2 1 noname -0.0483 21 C14 5.3969 -9.6689 2.8741 C.2 1 noname -0.0148 22 C15 6.6490 -9.0329 4.8973 C.2 1 noname -0.0424 23 C16 4.3208 -9.5239 1.9911 C.2 1 noname -0.0016 24 C17 5.7139 -11.0330 2.8252 C.2 1 noname -0.1060 25 C18 4.0547 -10.7729 1.4411 C.2 1 noname 0.0654 26 C19 3.5177 -8.4318 1.6191 C.2 1 noname -0.0135 27 N3 4.9048 -11.6659 1.9592 N.3 1 noname -0.0430 28 N4 3.0646 -10.9529 0.5381 N.2 1 noname -0.2505 29 C20 2.4786 -8.6038 0.6691 C.2 1 noname -0.0352 30 C21 2.2896 -9.9088 0.1422 C.2 1 noname 0.0099 31 C22 1.6575 -7.5097 0.2622 C.2 1 noname -0.0057 32 C23 1.1475 -7.4157 -1.0538 C.2 1 noname 0.0092 33 C24 1.3154 -6.4636 1.1512 C.2 1 noname -0.0291 34 N5 0.3724 -6.3656 -1.4248 N.2 1 noname -0.2504 35 C25 0.5084 -5.3915 0.7413 C.2 1 noname -0.0228 36 C26 0.0413 -5.3625 -0.5787 C.2 1 noname -0.0041 37 H1 5.5671 0.5652 1.9649 H 1 noname 0.0654 38 H2 8.8232 -2.5868 2.9050 H 1 noname 0.1386 39 H3 6.2221 -4.1679 1.1839 H 1 noname 0.0646 40 H4 4.0520 -0.6337 0.5279 H 1 noname 0.0629 41 H5 6.1151 -4.7858 3.0680 H 1 noname 0.1385 42 H6 5.8179 -7.0799 2.3011 H 1 noname 0.0645 43 H7 7.9060 -6.0538 5.7862 H 1 noname 0.0639 44 H8 7.7260 -8.3339 6.5703 H 1 noname 0.0623 45 H9 6.5809 -9.9869 5.2553 H 1 noname 0.0629 46 H10 6.4629 -11.4850 3.3512 H 1 noname 0.0796 47 H11 3.6887 -7.5157 2.0322 H 1 noname 0.0637 48 H12 4.9307 -12.6110 1.7442 H 1 noname 0.1537 49 H13 1.5485 -10.0898 -0.5358 H 1 noname 0.0846 50 H14 1.3634 -8.1297 -1.7498 H 1 noname 0.0845 51 H15 1.6444 -6.4785 2.1173 H 1 noname 0.0630 52 H16 0.2683 -4.6434 1.3934 H 1 noname 0.0638 53 H17 -0.5436 -4.5904 -0.9007 H 1 noname 0.0839 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 37 1 8 5 8 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 9 1 13 7 40 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 41 1 19 12 14 1 20 12 15 1 21 12 16 1 22 13 17 2 23 13 18 1 24 17 19 1 25 17 42 1 26 18 20 2 27 18 43 1 28 19 21 1 29 19 22 2 30 20 22 1 31 20 44 1 32 21 23 1 33 21 24 2 34 22 45 1 35 23 25 2 36 23 26 1 37 24 27 1 38 24 46 1 39 25 28 1 40 25 27 1 41 26 29 2 42 26 47 1 43 27 48 1 44 28 30 2 45 29 31 1 46 29 30 1 47 30 49 1 48 31 32 2 49 31 33 1 50 32 34 1 51 32 50 1 52 33 35 2 53 33 51 1 54 34 36 2 55 35 36 1 56 35 52 1 57 36 53 1 @SUBSTRUCTURE 1 noname 1