@MOLECULE 13-hotre 51 50 0 0 0 SMALL USER_CHARGES @ATOM 1 O -7.6780 1.5088 0.5555 O.3 1 UNL11111111 -0.5738 2 O -7.1740 0.0641 -1.0618 O.2 1 UNL11111111 -0.5061 3 O 6.5685 1.5402 -0.0015 O.3 1 UNL11111111 -0.5683 4 C -2.2337 -1.3083 -0.0914 C.3 1 UNL11111111 -0.2700 5 C -0.9053 -1.4220 0.6656 C.3 1 UNL11111111 -0.2767 6 C -3.2243 -0.4317 0.6855 C.3 1 UNL11111111 -0.2706 7 C 0.1278 -2.1917 -0.1659 C.3 1 UNL11111111 -0.2655 8 C -4.5474 -0.3195 -0.0782 C.3 1 UNL11111111 -0.2572 9 C 1.4470 -2.3246 0.6101 C.3 1 UNL11111111 -0.2904 10 C -5.5439 0.5548 0.6879 C.3 1 UNL11111111 -0.3486 11 C 2.5223 -2.8629 -0.2746 C.2 1 UNL11111111 -0.1262 12 C -6.8334 0.6372 -0.0617 C.2 1 UNL11111111 0.6463 13 C 3.7435 -2.3276 -0.4014 C.2 1 UNL11111111 -0.1971 14 C 5.3073 1.0720 0.4626 C.3 1 UNL11111111 0.1646 15 C 4.3411 2.2256 0.1252 C.3 1 UNL11111111 -0.2994 16 C 4.1880 -1.1389 0.3160 C.2 1 UNL11111111 -0.1364 17 C 4.9256 -0.1838 -0.2603 C.2 1 UNL11111111 -0.2310 18 C 3.0511 2.0625 0.8543 C.2 1 UNL11111111 -0.1900 19 C 1.9155 1.6016 0.3189 C.2 1 UNL11111111 -0.1403 20 C 1.7578 1.1398 -1.0922 C.3 1 UNL11111111 -0.2662 21 C 0.3381 1.3747 -1.6101 C.3 1 UNL11111111 -0.4392 22 H -2.6623 -2.3153 -0.2558 H 1 UNL11111111 0.1395 23 H -2.0632 -0.8863 -1.0997 H 1 UNL11111111 0.1401 24 H -0.5165 -0.4138 0.9083 H 1 UNL11111111 0.1385 25 H -1.0634 -1.9257 1.6370 H 1 UNL11111111 0.1371 26 H -3.3968 -0.8572 1.6918 H 1 UNL11111111 0.1372 27 H -2.7907 0.5730 0.8496 H 1 UNL11111111 0.1385 28 H -0.2612 -3.1907 -0.4344 H 1 UNL11111111 0.1383 29 H 0.3082 -1.6662 -1.1242 H 1 UNL11111111 0.1442 30 H -4.9795 -1.3261 -0.2513 H 1 UNL11111111 0.1545 31 H -4.3743 0.0979 -1.0906 H 1 UNL11111111 0.1531 32 H 1.7237 -1.3390 1.0381 H 1 UNL11111111 0.1529 33 H 1.3100 -2.9978 1.4829 H 1 UNL11111111 0.1505 34 H -5.7281 0.1489 1.7069 H 1 UNL11111111 0.1806 35 H -5.1333 1.5745 0.8555 H 1 UNL11111111 0.1820 36 H 2.2408 -3.7532 -0.8385 H 1 UNL11111111 0.1442 37 H 4.4790 -2.7679 -1.0782 H 1 UNL11111111 0.1550 38 H 5.3962 0.9282 1.5636 H 1 UNL11111111 0.1229 39 H 4.8298 3.1868 0.4000 H 1 UNL11111111 0.1670 40 H 4.2034 2.2872 -0.9730 H 1 UNL11111111 0.1586 41 H 3.8655 -1.0610 1.3569 H 1 UNL11111111 0.1520 42 H 5.2607 -0.2376 -1.2939 H 1 UNL11111111 0.1619 43 H 3.0891 2.3625 1.9019 H 1 UNL11111111 0.1428 44 H 1.0108 1.5240 0.9232 H 1 UNL11111111 0.1388 45 H -8.5515 1.6031 0.1038 H 1 UNL11111111 0.3563 46 H 2.4858 1.6392 -1.7649 H 1 UNL11111111 0.1487 47 H 2.0118 0.0562 -1.1470 H 1 UNL11111111 0.1577 48 H 7.2280 0.8237 0.0052 H 1 UNL11111111 0.3161 49 H 0.0705 2.4367 -1.5651 H 1 UNL11111111 0.1470 50 H -0.4035 0.8212 -1.0226 H 1 UNL11111111 0.1441 51 H 0.2393 1.0523 -2.6524 H 1 UNL11111111 0.1424 @BOND 1 51 21 1 2 46 20 1 3 21 49 1 4 21 20 1 5 21 50 1 6 42 17 1 7 47 20 1 8 29 7 1 9 23 4 1 10 20 19 1 11 31 8 1 12 37 13 1 13 2 12 2 14 40 15 1 15 36 11 1 16 28 7 1 17 13 11 2 18 13 16 1 19 11 9 1 20 17 16 2 21 17 14 1 22 22 4 1 23 30 8 1 24 7 9 1 25 7 5 1 26 4 5 1 27 4 6 1 28 8 6 1 29 8 10 1 30 12 1 1 31 12 10 1 32 3 48 1 33 3 14 1 34 45 1 1 35 15 39 1 36 15 14 1 37 15 18 1 38 16 41 1 39 19 18 2 40 19 44 1 41 14 38 1 42 9 32 1 43 9 33 1 44 5 24 1 45 5 25 1 46 6 27 1 47 6 26 1 48 10 35 1 49 10 34 1 50 18 43 1