@MOLECULE canrenone 53 57 0 0 0 SMALL GASTEIGER @ATOM 1 O 4.2628 0.0351 0.5125 O.3 1 UNL1111111111 -0.4137 2 O 5.7099 1.7226 0.5101 O.2 1 UNL1111111111 -0.4482 3 O -6.4840 0.6432 -0.9039 O.2 1 UNL1111111111 -0.4653 4 C 1.8471 -0.0461 0.2948 C.3 1 UNL1111111111 0.0299 5 C 0.9399 -1.2001 -0.2170 C.3 1 UNL1111111111 -0.1397 6 C 3.2148 -0.4855 -0.3167 C.3 1 UNL1111111111 0.2435 7 C -0.4523 -1.0947 0.4066 C.3 1 UNL1111111111 -0.1447 8 C -1.0720 0.2434 -0.0810 C.3 1 UNL1111111111 -0.1270 9 C 1.2560 1.2839 -0.1781 C.3 1 UNL1111111111 -0.2915 10 C 1.7696 -2.4663 0.0504 C.3 1 UNL1111111111 -0.2762 11 C 3.2335 -2.0235 -0.1770 C.3 1 UNL1111111111 -0.3112 12 C -0.1894 1.4335 0.3321 C.3 1 UNL1111111111 -0.2762 13 C -2.5397 0.3722 0.4168 C.3 1 UNL1111111111 0.0411 14 C 3.5133 0.0247 -1.7436 C.3 1 UNL1111111111 -0.3245 15 C 2.0112 -0.0174 1.8205 C.3 1 UNL1111111111 -0.4480 16 C -1.3298 -2.2439 0.0377 C.2 1 UNL1111111111 -0.1074 17 C -3.3251 -0.8104 -0.1197 C.2 1 UNL1111111111 0.0910 18 C -3.1368 1.6912 -0.1272 C.3 1 UNL1111111111 -0.2782 19 C 4.4497 1.2167 -1.5321 C.3 1 UNL1111111111 -0.3759 20 C -2.6368 0.3439 1.9488 C.3 1 UNL1111111111 -0.4520 21 C -2.6438 -2.1006 -0.1805 C.2 1 UNL1111111111 -0.2239 22 C 4.9087 1.0755 -0.1013 C.2 1 UNL1111111111 0.5988 23 C -4.6484 1.7754 0.0716 C.3 1 UNL1111111111 -0.3791 24 C -4.6032 -0.7004 -0.5215 C.2 1 UNL1111111111 -0.3458 25 C -5.3475 0.5654 -0.4995 C.2 1 UNL1111111111 0.4885 26 H 0.8243 -1.0979 -1.3256 H 1 UNL1111111111 0.1406 27 H -0.3591 -1.0782 1.5243 H 1 UNL1111111111 0.1657 28 H -1.1063 0.2122 -1.1998 H 1 UNL1111111111 0.1434 29 H 1.2637 1.3540 -1.2810 H 1 UNL1111111111 0.1363 30 H 1.8705 2.1290 0.1854 H 1 UNL1111111111 0.1473 31 H 1.4871 -3.2903 -0.6216 H 1 UNL1111111111 0.1380 32 H 1.6195 -2.8358 1.0779 H 1 UNL1111111111 0.1462 33 H 3.8764 -2.3141 0.6755 H 1 UNL1111111111 0.1675 34 H 3.6698 -2.5124 -1.0602 H 1 UNL1111111111 0.1453 35 H -0.1896 1.5450 1.4325 H 1 UNL1111111111 0.1469 36 H -0.6112 2.3756 -0.0663 H 1 UNL1111111111 0.1394 37 H 2.5948 0.2935 -2.2890 H 1 UNL1111111111 0.1588 38 H 3.9985 -0.7591 -2.3518 H 1 UNL1111111111 0.1573 39 H 1.0616 0.1456 2.3378 H 1 UNL1111111111 0.1442 40 H 2.4426 -0.9493 2.2037 H 1 UNL1111111111 0.1543 41 H 2.6934 0.7896 2.1240 H 1 UNL1111111111 0.1641 42 H -0.8404 -3.2149 -0.0210 H 1 UNL1111111111 0.1491 43 H -2.9013 1.7852 -1.2061 H 1 UNL1111111111 0.1464 44 H -2.6530 2.5552 0.3677 H 1 UNL1111111111 0.1463 45 H 3.9424 2.1881 -1.6820 H 1 UNL1111111111 0.1772 46 H 5.3112 1.2148 -2.2244 H 1 UNL1111111111 0.1807 47 H -3.6778 0.4335 2.2829 H 1 UNL1111111111 0.1551 48 H -2.2524 -0.5960 2.3614 H 1 UNL1111111111 0.1518 49 H -2.0725 1.1648 2.4028 H 1 UNL1111111111 0.1494 50 H -3.2702 -2.9596 -0.4283 H 1 UNL1111111111 0.1623 51 H -5.0521 2.6979 -0.3946 H 1 UNL1111111111 0.1721 52 H -4.9064 1.8606 1.1476 H 1 UNL1111111111 0.1704 53 H -5.1696 -1.5527 -0.8995 H 1 UNL1111111111 0.1794 @BOND 1 1 6 1 2 1 22 1 3 2 22 2 4 3 25 2 5 4 5 1 6 4 6 1 7 4 9 1 8 4 15 1 9 5 7 1 10 5 10 1 11 5 26 1 12 6 11 1 13 6 14 1 14 7 8 1 15 7 16 1 16 7 27 1 17 8 12 1 18 8 13 1 19 8 28 1 20 9 12 1 21 9 29 1 22 9 30 1 23 10 11 1 24 10 31 1 25 10 32 1 26 11 33 1 27 11 34 1 28 12 35 1 29 12 36 1 30 13 17 1 31 13 18 1 32 13 20 1 33 14 19 1 34 14 37 1 35 14 38 1 36 15 39 1 37 15 40 1 38 15 41 1 39 16 21 2 40 16 42 1 41 17 21 1 42 17 24 2 43 18 23 1 44 18 43 1 45 18 44 1 46 19 22 1 47 19 45 1 48 19 46 1 49 20 47 1 50 20 48 1 51 20 49 1 52 21 50 1 53 23 25 1 54 23 51 1 55 23 52 1 56 24 25 1 57 24 53 1