@MOLECULE phendioxan 58 61 0 0 0 SMALL USER_CHARGES @ATOM 1 O 2.3633 -1.5855 -0.1113 O.3 1 UNL111111111 -0.3379 2 O 4.8446 -0.2077 0.1838 O.3 1 UNL111111111 -0.3129 3 O -3.5813 0.4851 -0.6439 O.3 1 UNL111111111 -0.3058 4 O -4.6719 1.9251 1.2966 O.3 1 UNL111111111 -0.2671 5 O -4.7503 -1.6914 -1.5660 O.3 1 UNL111111111 -0.2766 6 N -0.0278 -0.0614 -0.0146 N.3 1 UNL111111111 -0.5250 7 C 2.4233 -0.1572 0.0257 C.3 1 UNL111111111 0.0473 8 C 3.7557 0.3246 -0.5861 C.3 1 UNL111111111 0.0235 9 C 1.1928 0.3501 -0.7460 C.3 1 UNL111111111 -0.1341 10 C 3.9312 1.8097 -0.5182 C.ar 1 UNL111111111 -0.0382 11 C 3.5031 -2.2201 0.2881 C.ar 1 UNL111111111 0.1230 12 C 4.7282 -1.5486 0.4110 C.ar 1 UNL111111111 0.1097 13 C -1.2503 0.4342 -0.6902 C.3 1 UNL111111111 -0.1269 14 C 3.5078 2.5881 -1.5978 C.ar 1 UNL111111111 -0.1610 15 C 4.5146 2.4095 0.5959 C.ar 1 UNL111111111 -0.1225 16 C 3.4186 -3.5865 0.5365 C.ar 1 UNL111111111 -0.1870 17 C 5.8797 -2.2273 0.7993 C.ar 1 UNL111111111 -0.1792 18 C -2.4783 -0.0925 0.0751 C.3 1 UNL111111111 -0.0681 19 C 3.6536 3.9715 -1.5513 C.ar 1 UNL111111111 -0.1407 20 C 4.6727 3.7938 0.6314 C.ar 1 UNL111111111 -0.1461 21 C 4.5742 -4.2676 0.9164 C.ar 1 UNL111111111 -0.1493 22 C 5.7890 -3.5948 1.0550 C.ar 1 UNL111111111 -0.1558 23 C 4.2388 4.5750 -0.4375 C.ar 1 UNL111111111 -0.1456 24 C -4.7907 0.1077 -0.1253 C.ar 1 UNL111111111 -0.0202 25 C -5.4283 0.8938 0.8488 C.ar 1 UNL111111111 0.2398 26 C -5.4771 -1.0018 -0.6532 C.ar 1 UNL111111111 0.2431 27 C -6.7219 0.5870 1.2802 C.ar 1 UNL111111111 -0.3474 28 C -6.7695 -1.3162 -0.2253 C.ar 1 UNL111111111 -0.3469 29 C -7.3776 -0.5121 0.7350 C.ar 1 UNL111111111 -0.0300 30 C -5.2523 2.7723 2.2807 C.3 1 UNL111111111 -0.2154 31 C -5.3766 -2.7896 -2.2146 C.3 1 UNL111111111 -0.2106 32 H 2.3591 0.0820 1.1110 H 1 UNL111111111 0.1673 33 H 3.8755 -0.0670 -1.6253 H 1 UNL111111111 0.1562 34 H 1.2197 1.4651 -0.7812 H 1 UNL111111111 0.1611 35 H 1.2208 -0.0239 -1.7936 H 1 UNL111111111 0.1293 36 H -0.0466 -1.0779 0.0849 H 1 UNL111111111 0.2634 37 H -1.2455 1.5480 -0.6560 H 1 UNL111111111 0.1572 38 H -1.3211 0.1416 -1.7591 H 1 UNL111111111 0.1270 39 H 3.0691 2.1176 -2.4751 H 1 UNL111111111 0.1524 40 H 4.8510 1.7973 1.4355 H 1 UNL111111111 0.1688 41 H 2.4679 -4.1025 0.4317 H 1 UNL111111111 0.1682 42 H 6.8219 -1.6933 0.8932 H 1 UNL111111111 0.1694 43 H -2.5571 -1.1907 0.0433 H 1 UNL111111111 0.1255 44 H -2.4976 0.2591 1.1213 H 1 UNL111111111 0.1428 45 H 3.3170 4.5828 -2.3857 H 1 UNL111111111 0.1488 46 H 5.1341 4.2642 1.4970 H 1 UNL111111111 0.1496 47 H 4.5251 -5.3362 1.1144 H 1 UNL111111111 0.1523 48 H 6.6782 -4.1432 1.3641 H 1 UNL111111111 0.1526 49 H 4.3571 5.6558 -0.4065 H 1 UNL111111111 0.1464 50 H -7.2186 1.1927 2.0279 H 1 UNL111111111 0.1657 51 H -7.3009 -2.1708 -0.6277 H 1 UNL111111111 0.1659 52 H -8.3889 -0.7501 1.0679 H 1 UNL111111111 0.1471 53 H -4.4435 3.4958 2.4580 H 1 UNL111111111 0.1552 54 H -5.4779 2.2187 3.1959 H 1 UNL111111111 0.1338 55 H -6.1380 3.2802 1.8893 H 1 UNL111111111 0.1351 56 H -4.6032 -3.0884 -2.9355 H 1 UNL111111111 0.1542 57 H -6.2834 -2.4781 -2.7426 H 1 UNL111111111 0.1355 58 H -5.5779 -3.5977 -1.5071 H 1 UNL111111111 0.1333 @BOND 1 56 31 1 2 57 31 1 3 39 14 1 4 45 19 1 5 31 5 1 6 31 58 1 7 35 9 1 8 38 13 1 9 33 8 1 10 14 19 ar 11 14 10 ar 12 5 26 1 13 19 23 ar 14 34 9 1 15 9 6 1 16 9 7 1 17 13 37 1 18 13 6 1 19 13 18 1 20 26 28 ar 21 26 24 ar 22 3 24 1 23 3 18 1 24 51 28 1 25 8 10 1 26 8 7 1 27 8 2 1 28 10 15 ar 29 23 49 1 30 23 20 ar 31 28 29 ar 32 24 25 ar 33 1 7 1 34 1 11 1 35 6 36 1 36 7 32 1 37 43 18 1 38 18 44 1 39 2 12 1 40 11 12 ar 41 11 16 ar 42 12 17 ar 43 41 16 1 44 16 21 ar 45 15 20 ar 46 15 40 1 47 20 46 1 48 29 52 1 49 29 27 ar 50 17 42 1 51 17 22 ar 52 25 27 ar 53 25 4 1 54 21 22 ar 55 21 47 1 56 22 48 1 57 27 50 1 58 4 30 1 59 55 30 1 60 30 53 1 61 30 54 1