@MOLECULE berberinylacetone 52 56 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0737 -1.2718 -0.0302 O.3 1 UNL1111111111 -0.3505 2 O 5.1693 1.9962 -0.3174 O.3 1 UNL1111111111 -0.3312 3 O 6.3147 0.0278 0.2988 O.3 1 UNL1111111111 -0.3383 4 O -5.5638 1.0522 0.7739 O.3 1 UNL1111111111 -0.3420 5 O -1.5828 0.6878 -2.6192 O.2 1 UNL1111111111 -0.4431 6 N 0.0579 -1.2675 0.4426 N.pl3 1 UNL1111111111 -0.4459 7 C -1.3176 -1.3005 -0.0826 C.3 1 UNL1111111111 0.1373 8 C 0.8408 -2.4933 0.2219 C.3 1 UNL1111111111 -0.0637 9 C 0.7345 -0.0438 0.4763 C.2 1 UNL1111111111 0.2366 10 C -2.0770 -0.0732 0.3405 C.ar 1 UNL1111111111 -0.1244 11 C 2.0925 -2.4508 1.1178 C.3 1 UNL1111111111 -0.2961 12 C 2.2085 -0.0684 0.4298 C.ar 1 UNL1111111111 -0.0851 13 C 2.8951 -1.2406 0.7660 C.ar 1 UNL1111111111 0.0304 14 C -1.3980 -1.4598 -1.6273 C.3 1 UNL1111111111 -0.4521 15 C -1.4039 1.1109 0.6749 C.ar 1 UNL1111111111 0.0755 16 C 0.0397 1.1146 0.6530 C.2 1 UNL1111111111 -0.3278 17 C -3.4717 -0.1034 0.3673 C.ar 1 UNL1111111111 0.1416 18 C 2.9036 1.0946 0.0316 C.ar 1 UNL1111111111 -0.1621 19 C 4.3008 -1.3114 0.7649 C.ar 1 UNL1111111111 -0.2300 20 C -2.1360 2.2543 1.0245 C.ar 1 UNL1111111111 -0.1762 21 C -0.8753 -0.2556 -2.3775 C.2 1 UNL1111111111 0.5100 22 C 4.2724 1.0133 0.0261 C.ar 1 UNL1111111111 0.1072 23 C 4.9617 -0.1669 0.3927 C.ar 1 UNL1111111111 0.1526 24 C -4.1931 1.0519 0.6855 C.ar 1 UNL1111111111 0.1063 25 C -3.5250 2.2308 1.0196 C.ar 1 UNL1111111111 -0.1603 26 C 0.5475 -0.3120 -2.8547 C.3 1 UNL1111111111 -0.5531 27 C 6.4719 1.3962 -0.1466 C.3 1 UNL1111111111 0.1564 28 C -4.8584 -1.8745 0.9974 C.3 1 UNL1111111111 -0.1959 29 C -6.1887 0.9514 -0.5058 C.3 1 UNL1111111111 -0.1979 30 H -1.8076 -2.2116 0.3756 H 1 UNL1111111111 0.1564 31 H 1.1374 -2.6089 -0.8448 H 1 UNL1111111111 0.1301 32 H 0.2086 -3.3692 0.4898 H 1 UNL1111111111 0.1414 33 H 2.6718 -3.3860 1.0068 H 1 UNL1111111111 0.1538 34 H 1.7926 -2.4018 2.1894 H 1 UNL1111111111 0.1771 35 H -2.4723 -1.6020 -1.8913 H 1 UNL1111111111 0.1939 36 H -0.8821 -2.3806 -1.9430 H 1 UNL1111111111 0.1555 37 H 0.5411 2.0641 0.8002 H 1 UNL1111111111 0.1725 38 H 2.3792 2.0028 -0.2602 H 1 UNL1111111111 0.1897 39 H 4.8265 -2.2192 1.0399 H 1 UNL1111111111 0.1780 40 H -1.6080 3.1681 1.2897 H 1 UNL1111111111 0.1628 41 H -4.1038 3.1179 1.2697 H 1 UNL1111111111 0.1673 42 H 0.7087 -1.1441 -3.5485 H 1 UNL1111111111 0.1658 43 H 0.8247 0.6160 -3.3779 H 1 UNL1111111111 0.1815 44 H 1.2491 -0.4300 -2.0172 H 1 UNL1111111111 0.1783 45 H 6.9633 1.3733 -1.1289 H 1 UNL1111111111 0.1414 46 H 6.9954 1.9474 0.6467 H 1 UNL1111111111 0.1422 47 H -4.2256 -2.1427 1.8483 H 1 UNL1111111111 0.1280 48 H -5.2555 -2.7677 0.5029 H 1 UNL1111111111 0.1407 49 H -5.6704 -1.2100 1.3145 H 1 UNL1111111111 0.1498 50 H -5.9114 1.8058 -1.1313 H 1 UNL1111111111 0.1341 51 H -7.2548 0.9774 -0.2576 H 1 UNL1111111111 0.1391 52 H -5.9196 0.0104 -0.9979 H 1 UNL1111111111 0.1425 @BOND 1 1 17 1 2 1 28 1 3 2 22 1 4 2 27 1 5 3 23 1 6 3 27 1 7 4 24 1 8 4 29 1 9 5 21 2 10 6 7 1 11 6 8 1 12 6 9 1 13 7 10 1 14 7 14 1 15 7 30 1 16 8 11 1 17 8 31 1 18 8 32 1 19 9 12 1 20 9 16 2 21 10 15 ar 22 10 17 ar 23 11 13 1 24 11 33 1 25 11 34 1 26 12 13 ar 27 12 18 ar 28 13 19 ar 29 14 21 1 30 14 35 1 31 14 36 1 32 15 16 1 33 15 20 ar 34 16 37 1 35 17 24 ar 36 18 22 ar 37 18 38 1 38 19 23 ar 39 19 39 1 40 20 25 ar 41 20 40 1 42 21 26 1 43 22 23 ar 44 24 25 ar 45 25 41 1 46 26 42 1 47 26 43 1 48 26 44 1 49 27 45 1 50 27 46 1 51 28 47 1 52 28 48 1 53 28 49 1 54 29 50 1 55 29 51 1 56 29 52 1