@MOLECULE cortodoxone 55 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.5807 -1.5772 -1.1653 O.3 1 UNL1111111111 -0.5755 2 O -4.1269 1.5151 0.2653 O.2 1 UNL1111111111 -0.4581 3 O -6.3985 0.2540 0.9460 O.3 1 UNL1111111111 -0.5328 4 O 6.4967 0.1127 -0.9972 O.2 1 UNL1111111111 -0.4667 5 C -1.8114 -0.5044 0.1906 C.3 1 UNL1111111111 0.0407 6 C -1.0571 0.8306 -0.0430 C.3 1 UNL1111111111 -0.1419 7 C 0.3808 0.8131 0.4913 C.3 1 UNL1111111111 -0.1225 8 C 1.1802 -0.4012 -0.0171 C.3 1 UNL1111111111 -0.1281 9 C -3.0367 -0.3425 -0.7686 C.3 1 UNL1111111111 0.1724 10 C -0.9654 -1.7079 -0.2621 C.3 1 UNL1111111111 -0.2866 11 C 2.6438 -0.4099 0.5185 C.3 1 UNL1111111111 0.0355 12 C 0.4312 -1.6886 0.3670 C.3 1 UNL1111111111 -0.2779 13 C -1.1919 1.0906 -1.5590 C.3 1 UNL1111111111 -0.2700 14 C -2.5430 0.4815 -1.9745 C.3 1 UNL1111111111 -0.3203 15 C 1.0985 2.1133 0.1010 C.3 1 UNL1111111111 -0.2742 16 C -2.2431 -0.6774 1.6427 C.3 1 UNL1111111111 -0.4742 17 C 3.2902 0.9442 0.3138 C.2 1 UNL1111111111 0.1110 18 C 2.4944 2.1443 0.7253 C.3 1 UNL1111111111 -0.3028 19 C 3.4146 -1.4984 -0.2720 C.3 1 UNL1111111111 -0.2778 20 C 2.7105 -0.7147 2.0243 C.3 1 UNL1111111111 -0.4527 21 C -4.2048 0.3605 -0.0766 C.2 1 UNL1111111111 0.4098 22 C 4.9256 -1.4084 -0.0788 C.3 1 UNL1111111111 -0.3813 23 C 4.5409 1.0945 -0.1476 C.2 1 UNL1111111111 -0.3753 24 C 5.4185 -0.0368 -0.4722 C.2 1 UNL1111111111 0.4933 25 C -5.4660 -0.4341 0.1452 C.3 1 UNL1111111111 -0.0886 26 H -1.6126 1.6431 0.4959 H 1 UNL1111111111 0.1603 27 H 0.3232 0.7556 1.6073 H 1 UNL1111111111 0.1418 28 H 1.2340 -0.3387 -1.1321 H 1 UNL1111111111 0.1419 29 H -0.8622 -1.7081 -1.3645 H 1 UNL1111111111 0.1353 30 H -1.4821 -2.6497 0.0077 H 1 UNL1111111111 0.1449 31 H 0.3512 -1.7736 1.4670 H 1 UNL1111111111 0.1448 32 H 0.9957 -2.5797 0.0357 H 1 UNL1111111111 0.1367 33 H -0.3618 0.6279 -2.1177 H 1 UNL1111111111 0.1402 34 H -1.1525 2.1695 -1.7800 H 1 UNL1111111111 0.1447 35 H -2.4462 -0.1509 -2.8718 H 1 UNL1111111111 0.1482 36 H -3.2654 1.2723 -2.2441 H 1 UNL1111111111 0.1601 37 H 1.1777 2.1985 -0.9995 H 1 UNL1111111111 0.1471 38 H 0.5109 2.9901 0.4321 H 1 UNL1111111111 0.1450 39 H -2.9144 -1.5367 1.7615 H 1 UNL1111111111 0.1561 40 H -1.3797 -0.8460 2.2978 H 1 UNL1111111111 0.1549 41 H -2.7607 0.2088 2.0327 H 1 UNL1111111111 0.1603 42 H 3.0087 3.0876 0.4474 H 1 UNL1111111111 0.1556 43 H 2.4201 2.1710 1.8344 H 1 UNL1111111111 0.1591 44 H 3.0605 -2.5023 0.0289 H 1 UNL1111111111 0.1444 45 H 3.1795 -1.4068 -1.3517 H 1 UNL1111111111 0.1469 46 H 3.7211 -0.5508 2.4182 H 1 UNL1111111111 0.1537 47 H 2.0280 -0.0762 2.5960 H 1 UNL1111111111 0.1490 48 H 2.4458 -1.7557 2.2373 H 1 UNL1111111111 0.1498 49 H -2.9541 -2.0941 -1.7090 H 1 UNL1111111111 0.3341 50 H 5.4451 -2.1875 -0.6728 H 1 UNL1111111111 0.1714 51 H 5.2088 -1.6055 0.9747 H 1 UNL1111111111 0.1687 52 H 4.9939 2.0738 -0.2997 H 1 UNL1111111111 0.1794 53 H -5.9629 -0.6687 -0.8194 H 1 UNL1111111111 0.1644 54 H -5.2714 -1.3868 0.6798 H 1 UNL1111111111 0.1727 55 H -6.1685 1.2113 0.9983 H 1 UNL1111111111 0.3329 @BOND 1 1 9 1 2 1 49 1 3 2 21 2 4 3 25 1 5 3 55 1 6 4 24 2 7 5 6 1 8 5 9 1 9 5 10 1 10 5 16 1 11 6 7 1 12 6 13 1 13 6 26 1 14 7 8 1 15 7 15 1 16 7 27 1 17 8 11 1 18 8 12 1 19 8 28 1 20 9 14 1 21 9 21 1 22 10 12 1 23 10 29 1 24 10 30 1 25 11 17 1 26 11 19 1 27 11 20 1 28 12 31 1 29 12 32 1 30 13 14 1 31 13 33 1 32 13 34 1 33 14 35 1 34 14 36 1 35 15 18 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 16 41 1 41 17 18 1 42 17 23 2 43 18 42 1 44 18 43 1 45 19 22 1 46 19 44 1 47 19 45 1 48 20 46 1 49 20 47 1 50 20 48 1 51 21 25 1 52 22 24 1 53 22 50 1 54 22 51 1 55 23 24 1 56 23 52 1 57 25 53 1 58 25 54 1