@MOLECULE tebufenozide 54 55 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.8135 0.7769 0.3269 O.2 1 UNL1111111111 -0.4736 2 O -0.5678 -1.2217 1.5748 O.2 1 UNL1111111111 -0.4999 3 N -2.3507 -0.7388 -0.5460 N.am 1 UNL1111111111 -0.3574 4 N -0.9851 -1.0144 -0.6585 N.am 1 UNL1111111111 -0.4527 5 C -3.2352 -1.9279 -0.2625 C.3 1 UNL1111111111 0.3328 6 C -4.5172 -1.6908 -1.0824 C.3 1 UNL1111111111 -0.4824 7 C -2.5627 -3.2258 -0.7441 C.3 1 UNL1111111111 -0.4732 8 C -3.5596 -2.0419 1.2319 C.3 1 UNL1111111111 -0.5116 9 C -2.6731 0.5245 0.0187 C.2 1 UNL1111111111 0.5687 10 C -1.5753 1.5327 0.0660 C.ar 1 UNL1111111111 -0.0871 11 C -0.1435 -1.1357 0.4446 C.2 1 UNL1111111111 0.5705 12 C -1.2234 2.2289 -1.0878 C.ar 1 UNL1111111111 -0.1945 13 C -0.9172 1.7481 1.2714 C.ar 1 UNL1111111111 -0.1736 14 C 1.2981 -1.1710 0.0861 C.ar 1 UNL1111111111 -0.1554 15 C -0.1722 3.1455 -1.0355 C.ar 1 UNL1111111111 0.0580 16 C 0.1400 2.6621 1.3197 C.ar 1 UNL1111111111 0.0682 17 C 0.5104 3.3540 0.1662 C.ar 1 UNL1111111111 -0.2205 18 C 2.0460 -2.3100 0.3749 C.ar 1 UNL1111111111 -0.0775 19 C 1.8985 -0.0455 -0.4775 C.ar 1 UNL1111111111 -0.1063 20 C 4.0172 -1.2066 -0.4868 C.ar 1 UNL1111111111 0.0601 21 C 0.2174 3.9043 -2.2580 C.3 1 UNL1111111111 -0.4568 22 C 0.8671 2.8695 2.6027 C.3 1 UNL1111111111 -0.4558 23 C 3.4070 -2.3278 0.0819 C.ar 1 UNL1111111111 -0.1962 24 C 3.2591 -0.0648 -0.7636 C.ar 1 UNL1111111111 -0.1928 25 C 5.4867 -1.2181 -0.7789 C.3 1 UNL1111111111 -0.2802 26 C 6.2587 -0.6831 0.4302 C.3 1 UNL1111111111 -0.4268 27 H -5.1915 -2.5480 -1.0028 H 1 UNL1111111111 0.1472 28 H -5.0664 -0.8066 -0.7270 H 1 UNL1111111111 0.1793 29 H -4.2924 -1.5280 -2.1414 H 1 UNL1111111111 0.1526 30 H -1.6837 -3.4738 -0.1378 H 1 UNL1111111111 0.1580 31 H -2.2391 -3.1506 -1.7873 H 1 UNL1111111111 0.1524 32 H -3.2584 -4.0679 -0.6706 H 1 UNL1111111111 0.1482 33 H -4.1434 -1.1826 1.5891 H 1 UNL1111111111 0.1738 34 H -4.1424 -2.9421 1.4431 H 1 UNL1111111111 0.1486 35 H -2.6449 -2.0846 1.8407 H 1 UNL1111111111 0.1804 36 H -0.6428 -0.8319 -1.5963 H 1 UNL1111111111 0.3296 37 H -1.7663 2.0625 -2.0155 H 1 UNL1111111111 0.1635 38 H -1.2080 1.1931 2.1663 H 1 UNL1111111111 0.1831 39 H 1.3316 4.0654 0.2026 H 1 UNL1111111111 0.1551 40 H 1.5685 -3.1763 0.8348 H 1 UNL1111111111 0.1632 41 H 1.3098 0.8538 -0.6767 H 1 UNL1111111111 0.1680 42 H -0.3430 4.8507 -2.3212 H 1 UNL1111111111 0.1639 43 H 1.2847 4.1621 -2.2697 H 1 UNL1111111111 0.1534 44 H 0.0104 3.3471 -3.1819 H 1 UNL1111111111 0.1571 45 H 1.7289 3.5409 2.5045 H 1 UNL1111111111 0.1512 46 H 0.2045 3.3005 3.3692 H 1 UNL1111111111 0.1660 47 H 1.2446 1.9157 3.0058 H 1 UNL1111111111 0.1695 48 H 3.9976 -3.2138 0.3046 H 1 UNL1111111111 0.1562 49 H 3.7349 0.8125 -1.1964 H 1 UNL1111111111 0.1563 50 H 5.8348 -2.2410 -1.0283 H 1 UNL1111111111 0.1482 51 H 5.7172 -0.6083 -1.6760 H 1 UNL1111111111 0.1477 52 H 5.9591 0.3439 0.6723 H 1 UNL1111111111 0.1490 53 H 7.3381 -0.6804 0.2440 H 1 UNL1111111111 0.1445 54 H 6.0760 -1.2942 1.3225 H 1 UNL1111111111 0.1501 @BOND 1 1 9 2 2 2 11 2 3 3 4 1 4 3 5 1 5 3 9 am 6 4 11 am 7 4 36 1 8 5 6 1 9 5 7 1 10 5 8 1 11 6 27 1 12 6 28 1 13 6 29 1 14 7 30 1 15 7 31 1 16 7 32 1 17 8 33 1 18 8 34 1 19 8 35 1 20 9 10 1 21 10 12 ar 22 10 13 ar 23 11 14 1 24 12 15 ar 25 12 37 1 26 13 16 ar 27 13 38 1 28 14 18 ar 29 14 19 ar 30 15 17 ar 31 15 21 1 32 16 17 ar 33 16 22 1 34 17 39 1 35 18 23 ar 36 18 40 1 37 19 24 ar 38 19 41 1 39 20 23 ar 40 20 24 ar 41 20 25 1 42 21 42 1 43 21 43 1 44 21 44 1 45 22 45 1 46 22 46 1 47 22 47 1 48 23 48 1 49 24 49 1 50 25 26 1 51 25 50 1 52 25 51 1 53 26 52 1 54 26 53 1 55 26 54 1