@MOLECULE dicirenone 67 71 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.3526 1.1521 0.5488 O.3 1 UNL1111 -0.4137 2 O -0.3355 -2.9952 0.3511 O.3 1 UNL1111 -0.4677 3 O -1.9693 -2.0010 -0.8227 O.2 1 UNL1111 -0.5035 4 O 5.9981 2.3223 -0.3769 O.2 1 UNL1111 -0.4507 5 O -6.4410 0.8610 -0.8827 O.2 1 UNL1111 -0.4702 6 C 1.9390 0.9461 0.3407 C.3 1 UNL1111 0.0361 7 C 1.0358 -0.2847 0.6200 C.3 1 UNL1111 -0.1517 8 C -0.3796 0.1413 1.0077 C.3 1 UNL1111 -0.1172 9 C 3.3178 0.2360 0.1678 C.3 1 UNL1111 0.2452 10 C -0.9895 0.9373 -0.1713 C.3 1 UNL1111 -0.1363 11 C 1.3648 1.6827 -0.8712 C.3 1 UNL1111 -0.2912 12 C 1.8413 -1.1127 1.6344 C.3 1 UNL1111 -0.2786 13 C -2.4353 1.4170 0.1505 C.3 1 UNL1111 0.0460 14 C -0.0821 2.1159 -0.5774 C.3 1 UNL1111 -0.2735 15 C 3.3134 -0.8987 1.2192 C.3 1 UNL1111 -0.3129 16 C -1.2508 -1.0872 1.3328 C.3 1 UNL1111 -0.1957 17 C 2.0566 1.9091 1.5285 C.3 1 UNL1111 -0.4461 18 C 3.6660 -0.2358 -1.2621 C.3 1 UNL1111 -0.3246 19 C -2.6767 -0.6530 1.6761 C.3 1 UNL1111 -0.2975 20 C -3.2817 0.2697 0.6605 C.2 1 UNL1111 0.1143 21 C -3.0433 1.9638 -1.1665 C.3 1 UNL1111 -0.2771 22 C -2.4573 2.5061 1.2360 C.3 1 UNL1111 -0.4547 23 C 4.6975 0.7769 -1.7634 C.3 1 UNL1111 -0.3751 24 C -1.2723 -2.0367 0.1566 C.2 1 UNL1111 0.6045 25 C 5.1242 1.5164 -0.5203 C.2 1 UNL1111 0.5990 26 C -4.5360 2.2563 -1.0512 C.3 1 UNL1111 -0.3815 27 C -4.5694 0.1138 0.3177 C.2 1 UNL1111 -0.3558 28 C -5.2860 1.0371 -0.5719 C.2 1 UNL1111 0.4957 29 C -0.1092 -3.9438 -0.7069 C.3 1 UNL1111 0.1914 30 C 0.6677 -3.2551 -1.8237 C.3 1 UNL1111 -0.4966 31 C 0.6994 -5.0385 -0.0179 C.3 1 UNL1111 -0.4778 32 H 0.9660 -0.8861 -0.3246 H 1 UNL1111 0.1453 33 H -0.3415 0.7886 1.9160 H 1 UNL1111 0.1552 34 H -1.0605 0.2445 -1.0503 H 1 UNL1111 0.1564 35 H 1.3810 1.0440 -1.7734 H 1 UNL1111 0.1368 36 H 1.9815 2.5682 -1.1125 H 1 UNL1111 0.1458 37 H 1.5592 -2.1784 1.6018 H 1 UNL1111 0.1524 38 H 1.6627 -0.7725 2.6665 H 1 UNL1111 0.1429 39 H -0.0805 2.8870 0.2157 H 1 UNL1111 0.1463 40 H -0.4950 2.6106 -1.4772 H 1 UNL1111 0.1388 41 H 3.9354 -0.6067 2.0861 H 1 UNL1111 0.1666 42 H 3.7594 -1.8242 0.8285 H 1 UNL1111 0.1428 43 H -0.8048 -1.6172 2.2162 H 1 UNL1111 0.1745 44 H 2.4985 1.4221 2.4058 H 1 UNL1111 0.1543 45 H 2.7115 2.7555 1.2799 H 1 UNL1111 0.1603 46 H 1.0882 2.3175 1.8304 H 1 UNL1111 0.1434 47 H 2.7764 -0.2904 -1.9097 H 1 UNL1111 0.1587 48 H 4.0851 -1.2574 -1.2513 H 1 UNL1111 0.1555 49 H -2.6778 -0.1367 2.6634 H 1 UNL1111 0.1653 50 H -3.3139 -1.5539 1.8190 H 1 UNL1111 0.1658 51 H -2.8780 1.2233 -1.9772 H 1 UNL1111 0.1552 52 H -2.5098 2.8811 -1.4777 H 1 UNL1111 0.1424 53 H -1.8801 2.2111 2.1183 H 1 UNL1111 0.1462 54 H -2.0413 3.4501 0.8681 H 1 UNL1111 0.1500 55 H -3.4820 2.7139 1.5683 H 1 UNL1111 0.1530 56 H 4.2761 1.4813 -2.5049 H 1 UNL1111 0.1774 57 H 5.5647 0.3013 -2.2564 H 1 UNL1111 0.1797 58 H -4.9450 2.5921 -2.0265 H 1 UNL1111 0.1716 59 H -4.7288 3.0943 -0.3515 H 1 UNL1111 0.1670 60 H -5.1747 -0.7164 0.6821 H 1 UNL1111 0.1792 61 H -1.0984 -4.3119 -1.0603 H 1 UNL1111 0.1374 62 H 0.9503 -3.9663 -2.6074 H 1 UNL1111 0.1566 63 H 0.0594 -2.4705 -2.2963 H 1 UNL1111 0.1683 64 H 1.5851 -2.7895 -1.4467 H 1 UNL1111 0.1534 65 H 0.9494 -5.8435 -0.7165 H 1 UNL1111 0.1545 66 H 0.1396 -5.4769 0.8178 H 1 UNL1111 0.1586 67 H 1.6361 -4.6441 0.3956 H 1 UNL1111 0.1597 @BOND 1 1 9 1 2 1 25 1 3 2 24 1 4 2 29 1 5 3 24 2 6 4 25 2 7 5 28 2 8 6 7 1 9 6 9 1 10 6 11 1 11 6 17 1 12 7 8 1 13 7 12 1 14 7 32 1 15 8 10 1 16 8 16 1 17 8 33 1 18 9 15 1 19 9 18 1 20 10 13 1 21 10 14 1 22 10 34 1 23 11 14 1 24 11 35 1 25 11 36 1 26 12 15 1 27 12 37 1 28 12 38 1 29 13 20 1 30 13 21 1 31 13 22 1 32 14 39 1 33 14 40 1 34 15 41 1 35 15 42 1 36 16 19 1 37 16 24 1 38 16 43 1 39 17 44 1 40 17 45 1 41 17 46 1 42 18 23 1 43 18 47 1 44 18 48 1 45 19 20 1 46 19 49 1 47 19 50 1 48 20 27 2 49 21 26 1 50 21 51 1 51 21 52 1 52 22 53 1 53 22 54 1 54 22 55 1 55 23 25 1 56 23 56 1 57 23 57 1 58 26 28 1 59 26 58 1 60 26 59 1 61 27 28 1 62 27 60 1 63 29 30 1 64 29 31 1 65 29 61 1 66 30 62 1 67 30 63 1 68 30 64 1 69 31 65 1 70 31 66 1 71 31 67 1