@MOLECULE 9-(1,3-benzodioxol-4-yl)-1-(2,6-dihydroxyphenyl)-1-nonanone 53 55 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5600 -0.2670 1.9058 O.3 1 UNL1111111111 -0.3393 2 O 2.9809 2.0049 1.4370 O.3 1 UNL1111111111 -0.3433 3 O -4.6234 1.2911 -0.6467 O.2 1 UNL1111111111 -0.4193 4 O -1.4859 2.4762 1.2473 O.3 1 UNL1111111111 -0.4721 5 O -2.9112 -0.3501 -2.2932 O.3 1 UNL1111111111 -0.4528 6 C -0.9105 -2.6348 0.1656 C.3 1 UNL1111111111 -0.2714 7 C 0.5304 -2.3369 0.5952 C.3 1 UNL1111111111 -0.2757 8 C -1.8962 -1.9794 1.1426 C.3 1 UNL1111111111 -0.2694 9 C 1.5349 -2.9185 -0.4056 C.3 1 UNL1111111111 -0.2548 10 C -3.3189 -1.9896 0.5732 C.3 1 UNL1111111111 -0.2813 11 C 2.9806 -2.5577 -0.0185 C.3 1 UNL1111111111 -0.2765 12 C -4.2770 -1.0822 1.3554 C.3 1 UNL1111111111 -0.2398 13 C 3.2654 -1.1222 -0.3029 C.ar 1 UNL1111111111 -0.0055 14 C -3.8361 0.3889 1.4010 C.3 1 UNL1111111111 -0.3902 15 C 3.0465 -0.1285 0.6261 C.ar 1 UNL1111111111 0.0893 16 C 3.7655 -0.6904 -1.5494 C.ar 1 UNL1111111111 -0.1891 17 C -3.6708 0.9339 -0.0032 C.2 1 UNL1111111111 0.5028 18 C 3.3049 1.2331 0.3501 C.ar 1 UNL1111111111 0.1455 19 C 4.0244 0.6481 -1.8164 C.ar 1 UNL1111111111 -0.1408 20 C 3.7983 1.6563 -0.8606 C.ar 1 UNL1111111111 -0.2146 21 C -2.2879 1.0315 -0.5196 C.ar 1 UNL1111111111 -0.3940 22 C 2.4714 1.0778 2.4236 C.3 1 UNL1111111111 0.1552 23 C -1.2790 1.7644 0.1136 C.ar 1 UNL1111111111 0.3732 24 C -1.9262 0.3612 -1.6976 C.ar 1 UNL1111111111 0.3887 25 C 0.0334 1.8139 -0.3701 C.ar 1 UNL1111111111 -0.3294 26 C -0.6267 0.3877 -2.2116 C.ar 1 UNL1111111111 -0.3876 27 C 0.3461 1.1167 -1.5303 C.ar 1 UNL1111111111 0.0148 28 H -1.0845 -3.7240 0.1163 H 1 UNL1111111111 0.1322 29 H -1.0804 -2.2493 -0.8581 H 1 UNL1111111111 0.1367 30 H 0.6763 -1.2403 0.6775 H 1 UNL1111111111 0.1525 31 H 0.7202 -2.7372 1.6076 H 1 UNL1111111111 0.1390 32 H -1.5728 -0.9387 1.3401 H 1 UNL1111111111 0.1427 33 H -1.8686 -2.4946 2.1189 H 1 UNL1111111111 0.1328 34 H 1.4276 -4.0182 -0.4496 H 1 UNL1111111111 0.1352 35 H 1.3155 -2.5463 -1.4234 H 1 UNL1111111111 0.1397 36 H -3.3050 -1.6784 -0.4911 H 1 UNL1111111111 0.1557 37 H -3.7124 -3.0235 0.5682 H 1 UNL1111111111 0.1354 38 H 3.6883 -3.2124 -0.5672 H 1 UNL1111111111 0.1467 39 H 3.1472 -2.7807 1.0570 H 1 UNL1111111111 0.1598 40 H -4.3848 -1.4582 2.3913 H 1 UNL1111111111 0.1374 41 H -5.2868 -1.1451 0.8991 H 1 UNL1111111111 0.1487 42 H -4.6080 0.9805 1.9354 H 1 UNL1111111111 0.1625 43 H -2.9024 0.4787 1.9882 H 1 UNL1111111111 0.1598 44 H 3.9508 -1.4374 -2.3194 H 1 UNL1111111111 0.1584 45 H 4.4161 0.9345 -2.7918 H 1 UNL1111111111 0.1552 46 H 4.0041 2.6994 -1.0719 H 1 UNL1111111111 0.1751 47 H 3.1215 1.1399 3.3063 H 1 UNL1111111111 0.1411 48 H 1.4070 1.3090 2.5808 H 1 UNL1111111111 0.1488 49 H 0.7836 2.3973 0.1610 H 1 UNL1111111111 0.1909 50 H -0.3753 -0.1501 -3.1170 H 1 UNL1111111111 0.1672 51 H 1.3705 1.1405 -1.9144 H 1 UNL1111111111 0.1603 52 H -2.4415 2.5749 1.4764 H 1 UNL1111111111 0.3337 53 H -2.6203 -0.7502 -3.1511 H 1 UNL1111111111 0.3301 @BOND 1 1 15 1 2 1 22 1 3 2 18 1 4 2 22 1 5 3 17 2 6 4 23 1 7 4 52 1 8 5 24 1 9 5 53 1 10 6 7 1 11 6 8 1 12 6 28 1 13 6 29 1 14 7 9 1 15 7 30 1 16 7 31 1 17 8 10 1 18 8 32 1 19 8 33 1 20 9 11 1 21 9 34 1 22 9 35 1 23 10 12 1 24 10 36 1 25 10 37 1 26 11 13 1 27 11 38 1 28 11 39 1 29 12 14 1 30 12 40 1 31 12 41 1 32 13 15 ar 33 13 16 ar 34 14 17 1 35 14 42 1 36 14 43 1 37 15 18 ar 38 16 19 ar 39 16 44 1 40 17 21 1 41 18 20 ar 42 19 20 ar 43 19 45 1 44 20 46 1 45 21 23 ar 46 21 24 ar 47 22 47 1 48 22 48 1 49 23 25 ar 50 24 26 ar 51 25 27 ar 52 25 49 1 53 26 27 ar 54 26 50 1 55 27 51 1