@MOLECULE pleconaril 45 47 0 0 0 SMALL USER_CHARGES @ATOM 1 F 6.9308 -1.9995 -0.1871 F 1 UNL11111111 -0.1404 2 F 7.5314 -0.3655 -1.4038 F 1 UNL11111111 -0.1637 3 F 7.7902 -0.2704 0.6969 F 1 UNL11111111 -0.1622 4 O -1.9935 0.1478 0.7783 O.3 1 UNL11111111 -0.3672 5 O -7.1870 0.9506 -0.6604 O.2 1 UNL11111111 0.0192 6 O 5.5647 1.3535 -0.1831 O.2 1 UNL11111111 0.0676 7 N -8.4589 0.7259 -0.1859 N.ar 1 UNL11111111 -0.2641 8 N 4.4040 -0.5395 0.0559 N.2 1 UNL11111111 -0.3467 9 N 4.2544 1.7062 -0.0429 N.2 1 UNL11111111 -0.2381 10 C -4.1873 -0.0403 0.0315 C.3 1 UNL11111111 -0.2824 11 C -5.1279 -0.1948 -1.1708 C.3 1 UNL11111111 -0.2833 12 C -2.7368 0.0342 -0.4442 C.3 1 UNL11111111 -0.0360 13 C -0.6411 0.2534 0.5553 C.ar 1 UNL11111111 0.1694 14 C 0.1343 -0.9130 0.5576 C.ar 1 UNL11111111 -0.0242 15 C -0.0731 1.5283 0.4364 C.ar 1 UNL11111111 -0.0206 16 C 2.0972 0.4714 0.2726 C.ar 1 UNL11111111 -0.0592 17 C 1.5149 -0.7923 0.4134 C.ar 1 UNL11111111 -0.1254 18 C 1.3094 1.6273 0.2933 C.ar 1 UNL11111111 -0.1377 19 C -6.5212 -0.2609 -0.7031 C.ar 1 UNL11111111 0.0910 20 C -0.4928 -2.2527 0.7119 C.3 1 UNL11111111 -0.4397 21 C -0.9189 2.7512 0.4640 C.3 1 UNL11111111 -0.4408 22 C -7.3556 -1.2544 -0.2639 C.ar 1 UNL11111111 -0.3416 23 C 3.5340 0.5846 0.1021 C.1 1 UNL11111111 0.2417 24 C -8.5965 -0.5757 0.0613 C.ar 1 UNL11111111 0.1418 25 C -9.8323 -1.1888 0.5832 C.3 1 UNL11111111 -0.4345 26 C 5.6034 -0.0336 -0.1155 C.2 1 UNL11111111 0.0720 27 C 6.9460 -0.6745 -0.2491 C.3 1 UNL11111111 0.5342 28 H -4.3114 -0.8841 0.7404 H 1 UNL11111111 0.1633 29 H -4.4415 0.8675 0.6164 H 1 UNL11111111 0.1658 30 H -4.9878 0.6530 -1.8798 H 1 UNL11111111 0.1697 31 H -4.8717 -1.1111 -1.7486 H 1 UNL11111111 0.1695 32 H -2.4175 -0.8782 -0.9765 H 1 UNL11111111 0.1261 33 H -2.5418 0.9202 -1.0726 H 1 UNL11111111 0.1279 34 H 2.1453 -1.6864 0.4093 H 1 UNL11111111 0.1857 35 H 1.7776 2.6096 0.1967 H 1 UNL11111111 0.1788 36 H -1.5198 -2.1878 1.1054 H 1 UNL11111111 0.1691 37 H -0.5409 -2.7861 -0.2488 H 1 UNL11111111 0.1581 38 H 0.0728 -2.8892 1.4094 H 1 UNL11111111 0.1640 39 H -1.0634 3.1627 -0.5458 H 1 UNL11111111 0.1588 40 H -1.9184 2.5550 0.8854 H 1 UNL11111111 0.1713 41 H -0.4690 3.5459 1.0780 H 1 UNL11111111 0.1635 42 H -7.1748 -2.3001 -0.1660 H 1 UNL11111111 0.1824 43 H -9.7291 -2.2737 0.7281 H 1 UNL11111111 0.1644 44 H -10.1212 -0.7501 1.5543 H 1 UNL11111111 0.1768 45 H -10.6837 -1.0242 -0.0998 H 1 UNL11111111 0.1760 @BOND 1 30 11 1 2 31 11 1 3 2 27 1 4 11 19 1 5 11 10 1 6 33 12 1 7 32 12 1 8 19 5 ar 9 19 22 ar 10 5 7 ar 11 39 21 1 12 12 10 1 13 12 4 1 14 22 42 1 15 22 24 ar 16 27 1 1 17 27 26 1 18 27 3 1 19 37 20 1 20 7 24 ar 21 6 26 1 22 6 9 1 23 26 8 2 24 45 25 1 25 9 23 2 26 10 29 1 27 10 28 1 28 8 23 2 29 24 25 1 30 23 16 1 31 35 18 1 32 16 18 ar 33 16 17 ar 34 18 15 ar 35 34 17 1 36 17 14 ar 37 15 21 1 38 15 13 ar 39 21 40 1 40 21 41 1 41 13 14 ar 42 13 4 1 43 14 20 1 44 25 43 1 45 25 44 1 46 20 36 1 47 20 38 1