@MOLECULE DB07423 49 50 1 SMALL USER_CHARGES @ATOM 1 F1 -4.4126 2.6847 -0.4938 F 1 noname -0.1660 2 C1 -4.1971 1.3548 -0.2400 C.3 1 noname 0.4184 3 F2 -4.6181 1.0579 1.0306 F 1 noname -0.1660 4 F3 -4.8988 0.5978 -1.1424 F 1 noname -0.1660 5 C2 -2.7722 1.0607 -0.3617 C.2 1 noname 0.0798 6 C3 -2.2449 0.6732 -1.5881 C.2 1 noname 0.0660 7 C4 -1.9431 1.1681 0.7487 C.2 1 noname 0.0252 8 N1 -3.0234 0.5724 -2.6306 N.2 1 noname -0.0077 9 C5 -0.8883 0.3932 -1.7040 C.2 1 noname 0.0421 10 C6 -0.5865 0.8880 0.6327 C.2 1 noname 0.0188 11 O1 -2.5972 0.7683 -3.6970 O.2 1 noname -0.1435 12 O2 -4.2408 0.2620 -2.4832 O.3 1 noname -0.1435 13 C7 -0.0591 0.5006 -0.5936 C.2 1 noname -0.0065 14 N2 0.2129 0.9916 1.7032 N.3 1 noname -0.1277 15 C8 -0.2774 0.7663 2.9298 C.2 1 noname 0.1467 16 O3 -1.4804 0.4595 3.0754 O.2 1 noname -0.2637 17 C9 0.5936 0.8791 4.0961 C.3 1 noname 0.1587 18 O4 1.1148 2.1978 4.1719 O.3 1 noname -0.3783 19 C10 -0.2084 0.5741 5.3629 C.3 1 noname 0.0905 20 C11 1.7467 -0.1186 3.9699 C.3 1 noname -0.0251 21 O5 -1.2786 1.5000 5.4800 O.3 1 noname -0.2732 22 C12 -1.9862 1.2308 6.5977 C.2 1 noname -0.0004 23 C13 -3.0897 2.0097 6.9261 C.2 1 noname -0.0225 24 C14 -1.6113 0.1749 7.4202 C.2 1 noname -0.0225 25 C15 -3.8183 1.7326 8.0769 C.2 1 noname -0.0262 26 C16 -2.3399 -0.1022 8.5711 C.2 1 noname -0.0262 27 C17 -3.4434 0.6766 8.8995 C.2 1 noname -0.0334 28 N3 -4.1457 0.4095 10.0089 N.3 1 noname -0.1428 29 C18 -3.5374 -0.1325 11.0727 C.2 1 noname 0.1269 30 O6 -4.1926 -0.3817 12.1077 O.2 1 noname -0.2773 31 C19 -2.1093 -0.4321 11.0230 C.3 1 noname 0.0098 32 H1 -2.3566 1.4719 1.7103 H 1 noname 0.0646 33 H2 -0.4748 0.0894 -2.6657 H 1 noname 0.0647 34 H3 1.0047 0.2811 -0.6845 H 1 noname 0.0640 35 H4 1.1849 1.2394 1.5855 H 1 noname 0.1372 36 H5 1.2145 2.4501 5.0928 H 1 noname 0.2116 37 H6 -0.6797 -0.4008 5.2376 H 1 noname 0.0607 38 H7 0.4344 0.7622 6.2229 H 1 noname 0.0607 39 H8 2.0846 -0.4109 4.9641 H 1 noname 0.0266 40 H9 1.4062 -1.0008 3.4279 H 1 noname 0.0266 41 H10 2.5708 0.3453 3.4279 H 1 noname 0.0266 42 H11 -3.3837 2.8377 6.2811 H 1 noname 0.0650 43 H12 -0.7459 -0.4358 7.1628 H 1 noname 0.0650 44 H13 -4.6836 2.3433 8.3344 H 1 noname 0.0640 45 H14 -2.0459 -0.9302 9.2161 H 1 noname 0.0640 46 H15 -5.1336 0.6167 10.0433 H 1 noname 0.1370 47 H16 -1.7197 -0.5138 12.0377 H 1 noname 0.0324 48 H17 -1.9537 -1.3740 10.4971 H 1 noname 0.0324 49 H18 -1.5884 0.3680 10.4971 H 1 noname 0.0324 @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 8 11 2 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 14 15 1 16 15 16 2 17 17 15 1 18 17 18 1 19 17 19 1 20 17 20 1 21 19 21 1 22 21 22 1 23 22 23 2 24 22 24 1 25 23 25 1 26 24 26 2 27 25 27 2 28 26 27 1 29 27 28 1 30 28 29 1 31 29 30 2 32 29 31 1 33 7 32 1 34 9 33 1 35 13 34 1 36 14 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 20 39 1 41 20 40 1 42 20 41 1 43 23 42 1 44 24 43 1 45 25 44 1 46 26 45 1 47 28 46 1 48 31 47 1 49 31 48 1 50 31 49 1 @SUBSTRUCTURE 1 noname 1