@MOLECULE o-tert-octylphenol 37 37 0 0 0 SMALL USER_CHARGES @ATOM 1 O -0.9381 -0.2144 2.1261 O.3 1 UNL111111111 -0.4803 2 C 0.4027 1.2557 0.1328 C.3 1 UNL111111111 0.1235 3 C 2.1713 -0.7485 -0.1469 C.3 1 UNL111111111 0.1394 4 C 1.5230 0.3597 0.7194 C.3 1 UNL111111111 -0.3254 5 C -0.8677 0.4787 -0.1322 C.ar 1 UNL111111111 -0.0844 6 C 0.0663 2.3396 1.1881 C.3 1 UNL111111111 -0.4641 7 C 0.9080 1.9985 -1.1160 C.3 1 UNL111111111 -0.4631 8 C 2.8324 -1.7528 0.8279 C.3 1 UNL111111111 -0.4692 9 C 3.2796 -0.1760 -1.0488 C.3 1 UNL111111111 -0.4673 10 C 1.1612 -1.5152 -1.0062 C.3 1 UNL111111111 -0.4682 11 C -1.5052 -0.2551 0.8874 C.ar 1 UNL111111111 0.2648 12 C -1.4892 0.4658 -1.3798 C.ar 1 UNL111111111 -0.1210 13 C -2.6701 -0.9932 0.6797 C.ar 1 UNL111111111 -0.3038 14 C -2.6607 -0.2596 -1.6118 C.ar 1 UNL111111111 -0.2114 15 C -3.2474 -0.9934 -0.5879 C.ar 1 UNL111111111 -0.0897 16 H 2.3337 1.0269 1.0752 H 1 UNL111111111 0.1413 17 H 1.1248 -0.1174 1.6397 H 1 UNL111111111 0.1625 18 H -0.1880 1.8942 2.1569 H 1 UNL111111111 0.1608 19 H -0.7903 2.9421 0.8706 H 1 UNL111111111 0.1455 20 H 0.9123 3.0136 1.3482 H 1 UNL111111111 0.1432 21 H 0.1942 2.7610 -1.4455 H 1 UNL111111111 0.1440 22 H 1.8547 2.5086 -0.9033 H 1 UNL111111111 0.1497 23 H 1.0870 1.3139 -1.9519 H 1 UNL111111111 0.1476 24 H 2.0838 -2.2446 1.4568 H 1 UNL111111111 0.1437 25 H 3.5493 -1.2546 1.4864 H 1 UNL111111111 0.1403 26 H 3.3690 -2.5357 0.2842 H 1 UNL111111111 0.1423 27 H 4.0094 0.3970 -0.4695 H 1 UNL111111111 0.1396 28 H 3.8203 -0.9779 -1.5622 H 1 UNL111111111 0.1412 29 H 2.8757 0.4850 -1.8201 H 1 UNL111111111 0.1442 30 H 1.6299 -2.3676 -1.5078 H 1 UNL111111111 0.1412 31 H 0.3350 -1.9007 -0.3983 H 1 UNL111111111 0.1498 32 H 0.7241 -0.8786 -1.7819 H 1 UNL111111111 0.1474 33 H -1.0630 1.0289 -2.2106 H 1 UNL111111111 0.1561 34 H -3.1220 -1.5542 1.4901 H 1 UNL111111111 0.1574 35 H -3.1113 -0.2471 -2.6009 H 1 UNL111111111 0.1525 36 H -4.1559 -1.5641 -0.7702 H 1 UNL111111111 0.1474 37 H -1.4384 -0.7591 2.7793 H 1 UNL111111111 0.3226 @BOND 1 35 14 1 2 33 12 1 3 23 7 1 4 29 9 1 5 32 10 1 6 14 12 ar 7 14 15 ar 8 28 9 1 9 30 10 1 10 21 7 1 11 12 5 ar 12 7 22 1 13 7 2 1 14 9 27 1 15 9 3 1 16 10 31 1 17 10 3 1 18 36 15 1 19 15 13 ar 20 3 4 1 21 3 8 1 22 5 2 1 23 5 11 ar 24 2 4 1 25 2 6 1 26 26 8 1 27 13 11 ar 28 13 34 1 29 4 16 1 30 4 17 1 31 8 24 1 32 8 25 1 33 19 6 1 34 11 1 1 35 6 20 1 36 6 18 1 37 1 37 1