@MOLECULE lactucon {acetate} 81 85 0 0 0 SMALL GASTEIGER @ATOM 1 O 6.1238 -0.3026 -0.0579 O.3 1 UNL111111 -0.4458 2 O 6.6016 -2.0991 -1.3490 O.2 1 UNL111111 -0.4937 3 C -0.3463 1.0312 0.3083 C.3 1 UNL111111 0.0712 4 C -1.7218 0.8606 -0.4662 C.3 1 UNL111111 0.0621 5 C 0.4444 -0.3021 0.1728 C.3 1 UNL111111 -0.1440 6 C -2.5307 -0.2921 0.2004 C.3 1 UNL111111 -0.1384 7 C 1.9343 -0.2581 0.6542 C.3 1 UNL111111 0.0777 8 C 2.6097 0.8931 -0.1471 C.3 1 UNL111111 -0.1447 9 C -3.9465 -0.4466 -0.4223 C.3 1 UNL111111 -0.1524 10 C 0.4682 2.1821 -0.3282 C.3 1 UNL111111 -0.3012 11 C -0.3526 -1.4475 0.8144 C.3 1 UNL111111 -0.2729 12 C -4.7398 0.8758 -0.2681 C.3 1 UNL111111 0.0915 13 C -1.7227 -1.5994 0.1422 C.3 1 UNL111111 -0.2858 14 C -2.5411 2.1682 -0.3758 C.3 1 UNL111111 -0.2930 15 C 1.9176 2.2252 0.1687 C.3 1 UNL111111 -0.2697 16 C 4.1543 0.9857 -0.0227 C.3 1 UNL111111 0.0620 17 C -3.9497 2.0167 -0.9515 C.3 1 UNL111111 -0.2989 18 C 2.6088 -1.5892 0.2229 C.3 1 UNL111111 -0.2928 19 C -0.6149 1.4060 1.7765 C.3 1 UNL111111 -0.4667 20 C -1.4824 0.5659 -1.9602 C.3 1 UNL111111 -0.4611 21 C -4.7159 -1.6482 0.1932 C.3 1 UNL111111 -0.0211 22 C 2.0523 -0.1268 2.1746 C.3 1 UNL111111 -0.4556 23 C 4.7268 -0.4095 -0.3935 C.3 1 UNL111111 0.1212 24 C 4.1263 -1.5600 0.4077 C.3 1 UNL111111 -0.3270 25 C -6.1025 0.7633 -1.0003 C.3 1 UNL111111 -0.3018 26 C -4.9896 1.2438 1.2025 C.3 1 UNL111111 -0.4646 27 C -6.7779 -0.6096 -0.8470 C.3 1 UNL111111 -0.1922 28 C -6.1973 -1.3826 0.2925 C.2 1 UNL111111 -0.4954 29 C 4.6532 1.4333 1.3517 C.3 1 UNL111111 -0.4509 30 C 4.6880 1.9829 -1.0734 C.3 1 UNL111111 -0.4678 31 C -4.5515 -2.9142 -0.6706 C.3 1 UNL111111 -0.4607 32 C -6.9143 -1.8318 1.2936 C.2 1 UNL111111 0.3082 33 C 6.9699 -1.2107 -0.6046 C.2 1 UNL111111 0.3204 34 C 8.3452 -0.9869 -0.1913 C.3 1 UNL111111 0.2990 35 H 0.5056 -0.5209 -0.9280 H 1 UNL111111 0.1400 36 H -2.6729 -0.0294 1.2776 H 1 UNL111111 0.1403 37 H 2.4134 0.6687 -1.2319 H 1 UNL111111 0.1398 38 H -3.8302 -0.6401 -1.5145 H 1 UNL111111 0.1438 39 H -0.0222 3.1486 -0.1117 H 1 UNL111111 0.1350 40 H 0.4707 2.0834 -1.4296 H 1 UNL111111 0.1399 41 H -0.4816 -1.2768 1.8990 H 1 UNL111111 0.1372 42 H 0.2010 -2.4015 0.7272 H 1 UNL111111 0.1342 43 H -1.5997 -1.9244 -0.9071 H 1 UNL111111 0.1408 44 H -2.2752 -2.4101 0.6543 H 1 UNL111111 0.1339 45 H -2.0140 2.9793 -0.9120 H 1 UNL111111 0.1356 46 H -2.6162 2.5036 0.6761 H 1 UNL111111 0.1414 47 H 2.4463 3.0648 -0.3200 H 1 UNL111111 0.1341 48 H 1.9552 2.4425 1.2508 H 1 UNL111111 0.1389 49 H -4.5006 2.9681 -0.8379 H 1 UNL111111 0.1357 50 H -3.8910 1.8341 -2.0411 H 1 UNL111111 0.1382 51 H 2.3692 -1.8086 -0.8349 H 1 UNL111111 0.1419 52 H 2.1885 -2.4278 0.8096 H 1 UNL111111 0.1454 53 H -1.2895 2.2644 1.8618 H 1 UNL111111 0.1404 54 H -1.0600 0.5800 2.3391 H 1 UNL111111 0.1466 55 H 0.3086 1.6891 2.2908 H 1 UNL111111 0.1489 56 H -0.8284 -0.2970 -2.1129 H 1 UNL111111 0.1473 57 H -2.4236 0.3442 -2.4753 H 1 UNL111111 0.1464 58 H -1.0329 1.4217 -2.4730 H 1 UNL111111 0.1412 59 H -4.3089 -1.8426 1.2133 H 1 UNL111111 0.1289 60 H 2.0146 0.9182 2.5007 H 1 UNL111111 0.1468 61 H 1.2483 -0.6634 2.6897 H 1 UNL111111 0.1461 62 H 2.9952 -0.5395 2.5508 H 1 UNL111111 0.1422 63 H 4.6417 -0.5971 -1.4871 H 1 UNL111111 0.1386 64 H 4.3976 -1.4685 1.4759 H 1 UNL111111 0.1505 65 H 4.5686 -2.5200 0.0708 H 1 UNL111111 0.1583 66 H -5.9664 0.9757 -2.0790 H 1 UNL111111 0.1353 67 H -6.7759 1.5567 -0.6251 H 1 UNL111111 0.1385 68 H -5.4729 2.2235 1.2896 H 1 UNL111111 0.1411 69 H -5.6422 0.5134 1.6935 H 1 UNL111111 0.1522 70 H -4.0584 1.2852 1.7772 H 1 UNL111111 0.1461 71 H -6.6424 -1.1987 -1.7779 H 1 UNL111111 0.1403 72 H -7.8712 -0.4772 -0.7366 H 1 UNL111111 0.1261 73 H 4.1536 2.3494 1.6817 H 1 UNL111111 0.1445 74 H 4.4912 0.6685 2.1174 H 1 UNL111111 0.1501 75 H 5.7321 1.6338 1.3325 H 1 UNL111111 0.1491 76 H 4.4358 3.0153 -0.8099 H 1 UNL111111 0.1489 77 H 5.7805 1.9270 -1.1428 H 1 UNL111111 0.1494 78 H 4.2825 1.7852 -2.0703 H 1 UNL111111 0.1450 79 H -3.5062 -3.1928 -0.8059 H 1 UNL111111 0.1474 80 H -5.0638 -3.7658 -0.2129 H 1 UNL111111 0.1443 81 H -4.9799 -2.7746 -1.6713 H 1 UNL111111 0.1479 @BOND 1 72 27 1 2 71 27 1 3 27 28 1 4 27 25 1 5 32 28 2 6 67 25 1 7 28 21 1 8 66 25 1 9 25 12 1 10 81 31 1 11 80 31 1 12 69 26 1 13 31 21 1 14 31 79 1 15 68 26 1 16 21 59 1 17 21 9 1 18 12 26 1 19 12 9 1 20 12 17 1 21 26 70 1 22 49 17 1 23 38 9 1 24 9 6 1 25 50 17 1 26 17 14 1 27 57 20 1 28 6 36 1 29 6 13 1 30 6 4 1 31 44 13 1 32 14 46 1 33 14 45 1 34 14 4 1 35 43 13 1 36 13 11 1 37 20 4 1 38 20 58 1 39 20 56 1 40 4 3 1 41 53 19 1 42 54 19 1 43 11 41 1 44 11 42 1 45 11 5 1 46 3 19 1 47 3 5 1 48 3 10 1 49 19 55 1 50 35 5 1 51 39 10 1 52 5 7 1 53 40 10 1 54 10 15 1 55 61 22 1 56 51 18 1 57 7 18 1 58 7 22 1 59 7 8 1 60 52 18 1 61 15 48 1 62 15 8 1 63 15 47 1 64 37 8 1 65 18 24 1 66 22 60 1 67 22 62 1 68 8 16 1 69 24 65 1 70 24 64 1 71 24 23 1 72 78 30 1 73 16 23 1 74 16 30 1 75 16 29 1 76 63 23 1 77 23 1 1 78 76 30 1 79 30 77 1 80 73 29 1 81 74 29 1 82 29 75 1 83 2 33 2 84 1 33 1 85 33 34 1