@MOLECULE (+)-lithospermic acid 61 64 0 0 0 SMALL GASTEIGER @ATOM 1 O -4.0225 0.4071 -0.3111 O.3 1 UNL1111111111 -0.2778 2 O -0.9454 -0.8575 -2.4806 O.3 1 UNL1111111111 -0.5747 3 O -5.6785 2.5895 0.2545 O.3 1 UNL1111111111 -0.4295 4 O -0.1491 1.2268 -2.4643 O.2 1 UNL1111111111 -0.4963 5 O -0.3728 -4.2424 1.0493 O.3 1 UNL1111111111 -0.4492 6 O 2.5820 1.3608 1.0076 O.3 1 UNL1111111111 -0.4106 7 O -1.9356 -4.4622 3.1796 O.3 1 UNL1111111111 -0.4293 8 O 2.8722 3.2300 -0.2169 O.2 1 UNL1111111111 -0.4944 9 O 5.8903 1.1581 2.2620 O.3 1 UNL1111111111 -0.5796 10 O 4.1316 2.2599 3.0830 O.2 1 UNL1111111111 -0.4569 11 O 0.8088 -3.4135 -1.2353 O.3 1 UNL1111111111 -0.5088 12 O 1.3517 -2.4083 -3.7000 O.3 1 UNL1111111111 -0.5124 13 C -1.6134 0.4656 -0.6709 C.3 1 UNL1111111111 -0.2224 14 C -2.8886 -0.4437 -0.6424 C.3 1 UNL1111111111 0.1109 15 C -2.1815 1.8188 -0.3965 C.ar 1 UNL1111111111 -0.0858 16 C -3.5611 1.6838 -0.2070 C.ar 1 UNL1111111111 0.1391 17 C -2.7342 -1.5115 0.3922 C.ar 1 UNL1111111111 -0.0577 18 C -1.5624 3.0568 -0.2737 C.ar 1 UNL1111111111 -0.0342 19 C -0.8371 0.3859 -1.9529 C.2 1 UNL1111111111 0.6458 20 C -4.3519 2.8017 0.0739 C.ar 1 UNL1111111111 0.1890 21 C -2.3569 4.1768 -0.0155 C.ar 1 UNL1111111111 -0.1330 22 C -1.6733 -2.4080 0.2020 C.ar 1 UNL1111111111 -0.2709 23 C -3.5531 -1.6123 1.5050 C.ar 1 UNL1111111111 -0.1265 24 C -3.7374 4.0532 0.1569 C.ar 1 UNL1111111111 -0.2433 25 C -0.1045 3.1416 -0.3851 C.2 1 UNL1111111111 0.0076 26 C -1.4105 -3.3794 1.1538 C.ar 1 UNL1111111111 0.2168 27 C -3.3124 -2.6094 2.4600 C.ar 1 UNL1111111111 -0.2614 28 C -2.2459 -3.4825 2.2927 C.ar 1 UNL1111111111 0.1886 29 C 0.6735 2.5216 0.5120 C.2 1 UNL1111111111 -0.3006 30 C 3.9634 1.0682 0.9318 C.3 1 UNL1111111111 0.0707 31 C 4.0485 -0.4615 0.8545 C.3 1 UNL1111111111 -0.2994 32 C 2.1276 2.4860 0.3638 C.2 1 UNL1111111111 0.6223 33 C 3.3581 -0.9801 -0.3693 C.ar 1 UNL1111111111 0.0489 34 C 2.3739 -1.9646 -0.2403 C.ar 1 UNL1111111111 -0.2194 35 C 4.5976 1.5834 2.2125 C.2 1 UNL1111111111 0.5893 36 C 3.7111 -0.4944 -1.6317 C.ar 1 UNL1111111111 -0.1745 37 C 1.7548 -2.4480 -1.3884 C.ar 1 UNL1111111111 0.2265 38 C 3.0703 -0.9564 -2.7796 C.ar 1 UNL1111111111 -0.1929 39 C 2.0862 -1.9271 -2.6500 C.ar 1 UNL1111111111 0.1041 40 H -0.9048 0.1647 0.1554 H 1 UNL1111111111 0.2121 41 H -3.1534 -0.8560 -1.6427 H 1 UNL1111111111 0.1738 42 H -1.8928 5.1593 0.0658 H 1 UNL1111111111 0.1635 43 H -1.0532 -2.3344 -0.6933 H 1 UNL1111111111 0.1897 44 H -4.3829 -0.9190 1.6460 H 1 UNL1111111111 0.1708 45 H -4.3350 4.9373 0.3634 H 1 UNL1111111111 0.1611 46 H 0.2931 3.6913 -1.2457 H 1 UNL1111111111 0.1815 47 H -3.9591 -2.6893 3.3288 H 1 UNL1111111111 0.1590 48 H -0.3187 -1.0505 -3.2253 H 1 UNL1111111111 0.3726 49 H -6.1578 3.4350 0.4430 H 1 UNL1111111111 0.3205 50 H 0.2736 1.9866 1.3776 H 1 UNL1111111111 0.1938 51 H 4.4372 1.5692 0.0495 H 1 UNL1111111111 0.1817 52 H 3.6109 -0.9057 1.7760 H 1 UNL1111111111 0.1754 53 H 5.1189 -0.7736 0.8554 H 1 UNL1111111111 0.1819 54 H 0.1700 -4.0409 0.2447 H 1 UNL1111111111 0.3427 55 H -2.5684 -4.4718 3.9401 H 1 UNL1111111111 0.3145 56 H 2.0872 -2.3577 0.7355 H 1 UNL1111111111 0.1879 57 H 4.4909 0.2606 -1.7291 H 1 UNL1111111111 0.1648 58 H 3.3302 -0.5531 -3.7555 H 1 UNL1111111111 0.1646 59 H 6.3839 1.4738 3.0576 H 1 UNL1111111111 0.3602 60 H 0.5432 -3.8047 -2.1105 H 1 UNL1111111111 0.3649 61 H 1.8208 -2.2897 -4.5605 H 1 UNL1111111111 0.3447 @BOND 1 1 14 1 2 1 16 1 3 2 19 1 4 2 48 1 5 3 20 1 6 3 49 1 7 4 19 2 8 5 26 1 9 5 54 1 10 6 30 1 11 6 32 1 12 7 28 1 13 7 55 1 14 8 32 2 15 9 35 1 16 9 59 1 17 10 35 2 18 11 37 1 19 11 60 1 20 12 39 1 21 12 61 1 22 13 14 1 23 13 15 1 24 13 19 1 25 13 40 1 26 14 17 1 27 14 41 1 28 15 16 ar 29 15 18 ar 30 16 20 ar 31 17 22 ar 32 17 23 ar 33 18 21 ar 34 18 25 1 35 20 24 ar 36 21 24 ar 37 21 42 1 38 22 26 ar 39 22 43 1 40 23 27 ar 41 23 44 1 42 24 45 1 43 25 29 2 44 25 46 1 45 26 28 ar 46 27 28 ar 47 27 47 1 48 29 32 1 49 29 50 1 50 30 31 1 51 30 35 1 52 30 51 1 53 31 33 1 54 31 52 1 55 31 53 1 56 33 34 ar 57 33 36 ar 58 34 37 ar 59 34 56 1 60 36 38 ar 61 36 57 1 62 37 39 ar 63 38 39 ar 64 38 58 1