@MOLECULE aglepristone 66 70 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.2883 1.3535 -0.2241 O.3 1 UNL111111 -0.5627 2 O 4.2207 -4.8272 1.2705 O.2 1 UNL111111 -0.4704 3 N 2.9528 4.8617 -0.4365 N.pl3 1 UNL111111 -0.3661 4 C -2.1596 0.1488 -0.2081 C.3 1 UNL111111 0.0136 5 C -1.8568 -1.2469 -0.8059 C.3 1 UNL111111 -0.1358 6 C -0.3966 -1.3384 -1.2475 C.3 1 UNL111111 -0.1254 7 C -3.7247 0.0700 -0.0658 C.3 1 UNL111111 0.2896 8 C -1.3591 0.2831 1.0846 C.3 1 UNL111111 -0.2941 9 C -2.9359 -1.4369 -1.8850 C.3 1 UNL111111 -0.2752 10 C -4.1866 -0.7380 -1.3128 C.3 1 UNL111111 -0.3010 11 C 0.1573 0.0152 0.8931 C.3 1 UNL111111 -0.1195 12 C 0.4971 -1.1174 -0.0503 C.2 1 UNL111111 0.0139 13 C -1.8366 1.3115 -1.1498 C.3 1 UNL111111 -0.4411 14 C -0.1492 -2.6904 -1.9374 C.3 1 UNL111111 -0.2697 15 C 1.6104 -1.8547 0.1406 C.2 1 UNL111111 -0.1043 16 C -4.1941 -0.5848 1.1983 C.2 1 UNL111111 -0.2859 17 C 1.3524 -2.9261 -2.1164 C.3 1 UNL111111 -0.3027 18 C 0.9053 1.2770 0.5291 C.ar 1 UNL111111 -0.0137 19 C 1.9831 -2.9507 -0.7604 C.2 1 UNL111111 0.1250 20 C 2.6034 -1.6200 1.2414 C.3 1 UNL111111 -0.2565 21 C -5.3422 -0.3391 1.8369 C.2 1 UNL111111 -0.0834 22 C 2.8320 -3.9254 -0.3929 C.2 1 UNL111111 -0.3609 23 C 2.9711 -2.9291 1.9428 C.3 1 UNL111111 -0.3752 24 C 0.8766 2.3573 1.4148 C.ar 1 UNL111111 -0.1422 25 C 1.6574 1.3899 -0.6435 C.ar 1 UNL111111 -0.1412 26 C 3.4252 -3.9752 0.9503 C.2 1 UNL111111 0.4922 27 C -6.3790 0.6431 1.4255 C.3 1 UNL111111 -0.4548 28 C 1.5499 3.5418 1.1307 C.ar 1 UNL111111 -0.2159 29 C 2.3390 2.5629 -0.9390 C.ar 1 UNL111111 -0.1956 30 C 2.2681 3.6582 -0.0631 C.ar 1 UNL111111 0.1444 31 C 2.6844 6.0749 0.3695 C.3 1 UNL111111 -0.2801 32 C 3.7673 4.9368 -1.4533 C.3 1 UNL111111 0.0556 33 H -2.0216 -2.0212 -0.0137 H 1 UNL111111 0.1426 34 H -0.1778 -0.5237 -1.9883 H 1 UNL111111 0.1600 35 H -1.7398 -0.4276 1.8454 H 1 UNL111111 0.1428 36 H -1.5109 1.2884 1.5191 H 1 UNL111111 0.1483 37 H -3.1246 -2.5007 -2.0918 H 1 UNL111111 0.1356 38 H -2.6302 -0.9810 -2.8408 H 1 UNL111111 0.1427 39 H -4.6389 -0.0488 -2.0479 H 1 UNL111111 0.1615 40 H -4.9722 -1.4599 -1.0402 H 1 UNL111111 0.1459 41 H 0.5247 -0.2864 1.9217 H 1 UNL111111 0.1593 42 H -0.7756 1.3473 -1.4158 H 1 UNL111111 0.1494 43 H -2.4169 1.2520 -2.0782 H 1 UNL111111 0.1551 44 H -2.0831 2.2756 -0.6886 H 1 UNL111111 0.1499 45 H -0.6643 -2.7153 -2.9150 H 1 UNL111111 0.1422 46 H -0.5908 -3.5118 -1.3405 H 1 UNL111111 0.1492 47 H -3.5211 -1.3603 1.5681 H 1 UNL111111 0.1540 48 H 1.8068 -2.1210 -2.7314 H 1 UNL111111 0.1609 49 H 1.5337 -3.8642 -2.6766 H 1 UNL111111 0.1541 50 H -4.0915 1.9137 0.5507 H 1 UNL111111 0.3164 51 H 3.5152 -1.1509 0.8066 H 1 UNL111111 0.1620 52 H 2.2432 -0.8880 1.9921 H 1 UNL111111 0.1493 53 H -5.5877 -0.8904 2.7489 H 1 UNL111111 0.1368 54 H 3.1245 -4.7352 -1.0572 H 1 UNL111111 0.1768 55 H 2.1007 -3.3308 2.5018 H 1 UNL111111 0.1691 56 H 3.7598 -2.7597 2.7031 H 1 UNL111111 0.1716 57 H 0.3168 2.2810 2.3444 H 1 UNL111111 0.1561 58 H 1.7209 0.5567 -1.3457 H 1 UNL111111 0.1640 59 H -6.1895 1.6332 1.8641 H 1 UNL111111 0.1556 60 H -6.4079 0.7855 0.3310 H 1 UNL111111 0.1800 61 H -7.3853 0.3350 1.7377 H 1 UNL111111 0.1475 62 H 1.5129 4.3575 1.8483 H 1 UNL111111 0.1585 63 H 2.9291 2.6321 -1.8558 H 1 UNL111111 0.1780 64 H 3.3340 6.8991 0.0208 H 1 UNL111111 0.1639 65 H 2.9051 5.9133 1.4372 H 1 UNL111111 0.1491 66 H 1.6384 6.3988 0.2541 H 1 UNL111111 0.1515 @BOND 1 64 31 1 2 31 65 1 3 31 66 1 4 31 3 1 5 32 3 1 6 3 30 1 7 30 28 ar 8 30 29 ar 9 62 28 1 10 63 29 1 11 28 24 ar 12 29 25 ar 13 24 57 1 14 24 18 ar 15 25 58 1 16 25 18 ar 17 18 11 1 18 51 20 1 19 42 13 1 20 44 13 1 21 52 20 1 22 20 15 1 23 20 23 1 24 13 43 1 25 13 4 1 26 11 41 1 27 11 12 1 28 11 8 1 29 36 8 1 30 56 23 1 31 34 6 1 32 48 17 1 33 15 12 2 34 15 19 1 35 12 6 1 36 8 4 1 37 8 35 1 38 23 26 1 39 23 55 1 40 50 1 1 41 19 17 1 42 19 22 2 43 4 5 1 44 4 7 1 45 6 5 1 46 6 14 1 47 26 22 1 48 26 2 2 49 17 49 1 50 17 14 1 51 22 54 1 52 1 7 1 53 5 9 1 54 5 33 1 55 14 45 1 56 14 46 1 57 38 9 1 58 7 10 1 59 7 16 1 60 59 27 1 61 39 10 1 62 9 10 1 63 9 37 1 64 10 40 1 65 16 47 1 66 16 21 2 67 60 27 1 68 27 21 1 69 27 61 1 70 21 53 1