@MOLECULE 5-[(1r)-1-{(1r,2r)-2-[(1r,3r)-2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl}-3-methylbutyl]-2,4,6-trihydroxyisophthalaldehyde 73 75 0 0 0 SMALL GASTEIGER @ATOM 1 O 3.2161 -2.1863 2.1726 O.2 1 UNL1111111111 -0.4693 2 O 5.8045 -0.3254 -2.1410 O.2 1 UNL1111111111 -0.4705 3 O -2.4500 -2.2698 -0.4041 O.3 1 UNL1111111111 -0.4446 4 O -1.6224 2.2815 0.1431 O.3 1 UNL1111111111 -0.4553 5 O -6.0758 0.8079 0.2301 O.3 1 UNL1111111111 -0.4654 6 O -3.6230 3.8676 0.4735 O.2 1 UNL1111111111 -0.5231 7 O -4.8916 -3.0990 -0.3757 O.2 1 UNL1111111111 -0.4974 8 C 2.2420 0.4962 1.6156 C.3 1 UNL1111111111 -0.1971 9 C 2.5668 1.7457 0.7971 C.3 1 UNL1111111111 0.0380 10 C 3.6927 0.8737 1.3370 C.3 1 UNL1111111111 -0.1879 11 C 1.6332 -0.7477 1.0347 C.3 1 UNL1111111111 -0.2361 12 C 0.0721 -0.8185 1.0647 C.3 1 UNL1111111111 0.0907 13 C 4.5465 0.0316 0.4239 C.3 1 UNL1111111111 -0.2401 14 C 2.3161 3.0717 1.4805 C.3 1 UNL1111111111 -0.4455 15 C 2.3229 1.8273 -0.6854 C.3 1 UNL1111111111 -0.4394 16 C -0.2279 -2.3318 1.2348 C.3 1 UNL1111111111 -0.2834 17 C 2.0915 -1.9746 1.8110 C.2 1 UNL1111111111 0.4902 18 C -0.5191 -0.1976 -0.2332 C.3 1 UNL1111111111 -0.0865 19 C 0.9349 -2.9156 2.0428 C.3 1 UNL1111111111 -0.3877 20 C -0.4929 -0.0647 2.2776 C.3 1 UNL1111111111 -0.4629 21 C 5.7599 0.8314 -0.0679 C.3 1 UNL1111111111 -0.3866 22 C -0.1521 -0.9664 -1.5174 C.3 1 UNL1111111111 -0.2924 23 C -2.0030 -0.0022 -0.1199 C.ar 1 UNL1111111111 -0.3029 24 C -0.7703 -0.3442 -2.7855 C.3 1 UNL1111111111 -0.0487 25 C 6.4308 0.0939 -1.1992 C.2 1 UNL1111111111 0.5061 26 C -2.9300 -1.0477 -0.2098 C.ar 1 UNL1111111111 0.4833 27 C -2.5065 1.2937 0.0734 C.ar 1 UNL1111111111 0.4748 28 C -0.4407 -1.2354 -3.9913 C.3 1 UNL1111111111 -0.4587 29 C -0.2565 1.0776 -3.0337 C.3 1 UNL1111111111 -0.4572 30 C 7.9183 -0.0867 -1.1067 C.3 1 UNL1111111111 -0.5544 31 C -4.3414 -0.8371 -0.0989 C.ar 1 UNL1111111111 -0.5605 32 C -3.8999 1.5651 0.1928 C.ar 1 UNL1111111111 -0.5083 33 C -4.7768 0.4795 0.1038 C.ar 1 UNL1111111111 0.4917 34 C -4.3884 2.9173 0.3961 C.2 1 UNL1111111111 0.4294 35 C -5.2595 -1.9485 -0.1985 C.2 1 UNL1111111111 0.4092 36 H 1.8989 0.6747 2.6448 H 1 UNL1111111111 0.1584 37 H 4.2683 1.2602 2.1873 H 1 UNL1111111111 0.1521 38 H 1.9775 -0.8836 -0.0238 H 1 UNL1111111111 0.1755 39 H 3.9698 -0.3407 -0.4482 H 1 UNL1111111111 0.1584 40 H 4.8737 -0.8817 0.9683 H 1 UNL1111111111 0.1657 41 H 2.8990 3.8747 1.0129 H 1 UNL1111111111 0.1479 42 H 1.2555 3.3489 1.4143 H 1 UNL1111111111 0.1530 43 H 2.5815 3.0552 2.5436 H 1 UNL1111111111 0.1428 44 H 3.1117 2.4114 -1.1786 H 1 UNL1111111111 0.1509 45 H 2.3078 0.8441 -1.1727 H 1 UNL1111111111 0.1535 46 H 1.3643 2.3169 -0.9069 H 1 UNL1111111111 0.1542 47 H -1.1991 -2.4965 1.7245 H 1 UNL1111111111 0.1457 48 H -0.3026 -2.8325 0.2520 H 1 UNL1111111111 0.1561 49 H -0.0330 0.8193 -0.3181 H 1 UNL1111111111 0.1743 50 H 0.7032 -2.9727 3.1219 H 1 UNL1111111111 0.1670 51 H 1.1881 -3.9458 1.7392 H 1 UNL1111111111 0.1689 52 H -0.3564 1.0192 2.1709 H 1 UNL1111111111 0.1575 53 H -1.5661 -0.2445 2.3988 H 1 UNL1111111111 0.1438 54 H -0.0067 -0.3787 3.2068 H 1 UNL1111111111 0.1448 55 H 5.4298 1.8256 -0.4329 H 1 UNL1111111111 0.1719 56 H 6.4530 1.0340 0.7673 H 1 UNL1111111111 0.1550 57 H 0.9483 -1.0038 -1.6291 H 1 UNL1111111111 0.1403 58 H -0.4797 -2.0221 -1.4425 H 1 UNL1111111111 0.1531 59 H -1.8790 -0.3068 -2.6636 H 1 UNL1111111111 0.1226 60 H 0.6408 -1.3038 -4.1542 H 1 UNL1111111111 0.1500 61 H -0.8868 -0.8403 -4.9088 H 1 UNL1111111111 0.1374 62 H -0.8217 -2.2523 -3.8534 H 1 UNL1111111111 0.1398 63 H -0.5492 1.7537 -2.2214 H 1 UNL1111111111 0.1470 64 H -0.6655 1.4896 -3.9619 H 1 UNL1111111111 0.1383 65 H 0.8358 1.1000 -3.1171 H 1 UNL1111111111 0.1484 66 H 8.1808 -0.7481 -0.2692 H 1 UNL1111111111 0.1771 67 H 8.4370 0.8668 -0.9541 H 1 UNL1111111111 0.1681 68 H 8.3237 -0.5442 -2.0213 H 1 UNL1111111111 0.1770 69 H -3.1969 -2.9716 -0.4664 H 1 UNL1111111111 0.3812 70 H -2.0902 3.1944 0.2869 H 1 UNL1111111111 0.3914 71 H -5.4692 3.0923 0.4818 H 1 UNL1111111111 0.1362 72 H -6.3403 -1.7597 -0.1122 H 1 UNL1111111111 0.0994 73 H -6.7013 0.0408 0.1644 H 1 UNL1111111111 0.3437 @BOND 1 1 17 2 2 2 25 2 3 3 26 1 4 3 69 1 5 4 27 1 6 4 70 1 7 5 33 1 8 5 73 1 9 6 34 2 10 7 35 2 11 8 9 1 12 8 10 1 13 8 11 1 14 8 36 1 15 9 10 1 16 9 14 1 17 9 15 1 18 10 13 1 19 10 37 1 20 11 12 1 21 11 17 1 22 11 38 1 23 12 16 1 24 12 18 1 25 12 20 1 26 13 21 1 27 13 39 1 28 13 40 1 29 14 41 1 30 14 42 1 31 14 43 1 32 15 44 1 33 15 45 1 34 15 46 1 35 16 19 1 36 16 47 1 37 16 48 1 38 17 19 1 39 18 22 1 40 18 23 1 41 18 49 1 42 19 50 1 43 19 51 1 44 20 52 1 45 20 53 1 46 20 54 1 47 21 25 1 48 21 55 1 49 21 56 1 50 22 24 1 51 22 57 1 52 22 58 1 53 23 26 ar 54 23 27 ar 55 24 28 1 56 24 29 1 57 24 59 1 58 25 30 1 59 26 31 ar 60 27 32 ar 61 28 60 1 62 28 61 1 63 28 62 1 64 29 63 1 65 29 64 1 66 29 65 1 67 30 66 1 68 30 67 1 69 30 68 1 70 31 33 ar 71 31 35 1 72 32 33 ar 73 32 34 1 74 34 71 1 75 35 72 1