@MOLECULE DB06896 50 54 1 SMALL USER_CHARGES @ATOM 1 F1 -4.3995 -2.1062 0.4575 F 1 noname -0.1536 2 C1 -3.4002 -2.8136 0.8972 C.2 1 noname 0.0617 3 C2 -2.0555 -2.4684 0.5670 C.2 1 noname 0.0510 4 C3 -3.6138 -3.9357 1.7083 C.2 1 noname 0.0259 5 O1 -2.0467 -1.3456 -0.2508 O.3 1 noname -0.1888 6 C4 -0.9211 -3.2202 1.0487 C.2 1 noname -0.0012 7 C5 -2.4570 -4.6875 2.1364 C.2 1 noname -0.0137 8 C6 -0.8085 -0.8710 -0.5896 C.2 1 noname 0.0211 9 C7 -1.1205 -4.3456 1.8502 C.2 1 noname -0.0283 10 N1 -2.4691 -5.8535 2.7869 N.3 1 noname -0.1349 11 C8 -0.1005 -0.0558 0.3401 C.2 1 noname -0.0034 12 C9 -0.1494 -1.4084 -1.7352 C.2 1 noname -0.0220 13 C10 -3.5409 -6.7647 2.7132 C.2 1 noname 0.1220 14 C11 1.2575 0.1537 0.1295 C.2 1 noname 0.0806 15 C12 -0.4431 0.5388 1.5476 C.2 1 noname -0.0260 16 C13 1.2453 -1.2086 -1.8602 C.2 1 noname 0.0005 17 O2 -4.4771 -6.5958 1.9024 O.2 1 noname -0.2702 18 C14 -3.5227 -7.8958 3.6013 C.2 1 noname 0.1097 19 N2 1.8972 -0.4591 -0.9141 N.2 1 noname -0.2621 20 N3 1.7437 0.9048 1.1314 N.3 1 noname -0.0258 21 C15 0.7361 1.1382 1.9988 C.2 1 noname -0.1109 22 C16 -4.6615 -8.7119 3.4620 C.2 1 noname 0.1298 23 C17 -2.4925 -8.2292 4.5350 C.2 1 noname 0.0162 24 O3 -5.5787 -8.4262 2.6622 O.2 1 noname -0.2667 25 N4 -4.7154 -9.8339 4.2453 N.3 1 noname -0.1240 26 C18 -2.5641 -9.3979 5.3405 C.2 1 noname -0.0258 27 C19 -5.7866 -10.6306 4.1291 C.2 1 noname -0.0206 28 C20 -3.7275 -10.1979 5.1539 C.2 1 noname -0.0165 29 C21 -5.6660 -11.9957 4.3615 C.2 1 noname -0.0138 30 C22 -7.0184 -10.0918 3.7760 C.2 1 noname -0.0138 31 C23 -6.7772 -12.8220 4.2410 C.2 1 noname 0.0007 32 C24 -8.1295 -10.9181 3.6555 C.2 1 noname 0.0007 33 C25 -8.0090 -12.2833 3.8879 C.2 1 noname 0.0258 34 F2 -9.0490 -13.0567 3.7751 F 1 noname -0.1657 35 H1 -4.6298 -4.2101 1.9921 H 1 noname 0.0671 36 H2 0.1016 -2.9339 0.8035 H 1 noname 0.0651 37 H3 -0.2795 -4.9249 2.2313 H 1 noname 0.0640 38 H4 -1.6511 -6.0500 3.3459 H 1 noname 0.1374 39 H5 -0.6994 -1.9595 -2.4980 H 1 noname 0.0666 40 H6 -1.4192 0.5358 2.0327 H 1 noname 0.0644 41 H7 1.8177 -1.6322 -2.6855 H 1 noname 0.0840 42 H8 2.6946 1.2343 1.2169 H 1 noname 0.1537 43 H9 0.8552 1.7167 2.9149 H 1 noname 0.0789 44 H10 -1.6276 -7.5735 4.6357 H 1 noname 0.0632 45 H11 -1.7815 -9.6621 6.0517 H 1 noname 0.0633 46 H12 -3.8659 -11.1167 5.7237 H 1 noname 0.0760 47 H13 -4.7001 -12.4181 4.6384 H 1 noname 0.0640 48 H14 -7.1129 -9.0213 3.5937 H 1 noname 0.0640 49 H15 -6.6827 -13.8925 4.4233 H 1 noname 0.0653 50 H16 -9.0954 -10.4957 3.3786 H 1 noname 0.0653 @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 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 8 11 2 12 8 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 12 16 2 17 13 17 2 18 13 18 1 19 14 19 2 20 14 20 1 21 15 21 2 22 16 19 1 23 18 22 1 24 18 23 2 25 20 21 1 26 22 24 2 27 22 25 1 28 23 26 1 29 25 27 1 30 25 28 1 31 26 28 2 32 27 29 2 33 27 30 1 34 29 31 1 35 30 32 2 36 31 33 2 37 32 33 1 38 33 34 1 39 4 35 1 40 6 36 1 41 9 37 1 42 10 38 1 43 12 39 1 44 15 40 1 45 16 41 1 46 20 42 1 47 21 43 1 48 23 44 1 49 26 45 1 50 28 46 1 51 29 47 1 52 30 48 1 53 31 49 1 54 32 50 1 @SUBSTRUCTURE 1 noname 1