@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448112 53 56 1 SMALL USER_CHARGES @ATOM 1 F1 8.2827 0.0000 3.0226 F 1 noname -0.1659 2 C1 8.3886 -1.3519 2.7906 C.3 1 noname 0.4206 3 F2 8.4156 -1.9659 4.0197 F 1 noname -0.1659 4 F3 9.5986 -1.5559 2.1737 F 1 noname -0.1659 5 C2 7.2906 -1.9109 1.9617 C.2 1 noname 0.0101 6 C3 7.2396 -3.2808 1.6277 C.2 1 noname 0.0697 7 C4 6.2395 -1.1148 1.4627 C.2 1 noname 0.0404 8 N1 6.2245 -3.7578 0.8688 N.2 1 noname -0.2306 9 N2 8.1985 -4.1338 2.0548 N.3 1 noname -0.0991 10 N3 5.2555 -1.6538 0.7067 N.2 1 noname -0.2542 11 C5 5.2315 -2.9687 0.3968 C.2 1 noname 0.0858 12 C6 8.1965 -5.5167 1.7418 C.3 1 noname -0.0101 13 N4 4.2134 -3.4387 -0.3580 N.3 1 noname 0.0438 14 C7 4.0674 -4.7306 -0.7330 C.2 1 noname 0.0159 15 C8 4.9274 -5.5346 -1.4730 C.2 1 noname -0.0974 16 C9 2.9574 -5.5196 -0.4880 C.2 1 noname 0.0394 17 N5 4.3323 -6.7396 -1.6059 N.3 1 noname -0.0457 18 C10 6.2173 -5.1176 -2.0409 C.3 1 noname 0.0152 19 N6 3.1663 -6.7286 -1.0299 N.2 1 noname -0.3031 20 C11 4.8823 -7.8765 -2.2739 C.3 1 noname -0.0261 21 C12 6.0423 -8.4715 -1.4529 C.3 1 noname -0.0196 22 C13 3.8323 -8.9815 -2.4999 C.3 1 noname -0.0196 23 C14 6.6182 -9.7064 -2.1618 C.3 1 noname 0.0005 24 C15 4.4792 -10.1935 -3.1858 C.3 1 noname 0.0005 25 N7 5.5692 -10.7294 -2.3468 N.3 1 noname -0.2956 26 C16 6.1471 -11.9263 -2.9857 C.3 1 noname 0.0565 27 C17 7.1201 -12.7673 -2.1557 C.3 1 noname 0.0646 28 C18 5.2791 -13.1873 -3.0177 C.3 1 noname 0.0646 29 O1 6.3370 -13.9263 -2.4176 O.3 1 noname -0.3778 30 H1 6.2095 -0.1158 1.6658 H 1 noname 0.0848 31 H2 8.9235 -3.7868 2.5978 H 1 noname 0.1293 32 H3 8.2464 -5.6577 0.6609 H 1 noname 0.0396 33 H4 7.2894 -5.9867 2.1269 H 1 noname 0.0396 34 H5 9.0635 -5.9887 2.2019 H 1 noname 0.0396 35 H6 3.5154 -2.8136 -0.6060 H 1 noname 0.1374 36 H7 2.1223 -5.2336 0.0240 H 1 noname 0.0874 37 H8 6.9283 -4.9155 -1.2419 H 1 noname 0.0294 38 H9 6.0773 -4.2135 -2.6339 H 1 noname 0.0294 39 H10 6.6253 -5.8955 -2.6839 H 1 noname 0.0294 40 H11 5.2533 -7.5705 -3.2539 H 1 noname 0.0527 41 H12 5.6762 -8.7625 -0.4678 H 1 noname 0.0299 42 H13 6.8332 -7.7324 -1.3308 H 1 noname 0.0299 43 H14 3.4142 -9.2955 -1.5428 H 1 noname 0.0299 44 H15 3.0302 -8.5964 -3.1298 H 1 noname 0.0299 45 H16 7.0312 -9.4084 -3.1278 H 1 noname 0.0431 46 H17 7.4212 -10.1114 -1.5448 H 1 noname 0.0431 47 H18 3.7142 -10.9574 -3.3278 H 1 noname 0.0431 48 H19 4.8642 -9.8934 -4.1628 H 1 noname 0.0431 49 H20 6.5461 -11.6623 -3.9667 H 1 noname 0.0515 50 H21 8.1440 -12.8023 -2.5286 H 1 noname 0.0583 51 H22 7.1630 -12.5013 -1.0987 H 1 noname 0.0583 52 H23 4.9781 -13.5242 -4.0096 H 1 noname 0.0583 53 H24 4.3810 -13.1363 -2.4007 H 1 noname 0.0583 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 7 30 1 11 8 11 2 12 9 12 1 13 9 31 1 14 10 11 1 15 11 13 1 16 12 32 1 17 12 33 1 18 12 34 1 19 13 14 1 20 13 35 1 21 14 15 2 22 14 16 1 23 15 17 1 24 15 18 1 25 16 19 2 26 16 36 1 27 17 20 1 28 17 19 1 29 18 37 1 30 18 38 1 31 18 39 1 32 20 21 1 33 20 22 1 34 20 40 1 35 21 23 1 36 21 41 1 37 21 42 1 38 22 24 1 39 22 43 1 40 22 44 1 41 23 25 1 42 23 45 1 43 23 46 1 44 24 25 1 45 24 47 1 46 24 48 1 47 25 26 1 48 26 27 1 49 26 28 1 50 26 49 1 51 27 29 1 52 27 50 1 53 27 51 1 54 28 29 1 55 28 52 1 56 28 53 1 @SUBSTRUCTURE 1 noname 1