@MOLECULE sandorinic acid a 81 85 0 0 0 SMALL GASTEIGER @ATOM 1 O -3.0531 1.6370 1.4983 O.3 1 UNL1111111111 -0.6134 2 O -0.8772 0.9064 2.7569 O.3 1 UNL1111111111 -0.5923 3 O -3.1738 -3.2806 0.4475 O.3 1 UNL1111111111 -0.5809 4 O 6.2069 -2.2960 -0.7943 O.2 1 UNL1111111111 -0.4690 5 O -3.3246 -2.8622 -1.7250 O.2 1 UNL1111111111 -0.5226 6 C -1.2798 0.3211 0.4289 C.3 1 UNL1111111111 -0.0308 7 C -2.8137 0.6840 0.4736 C.3 1 UNL1111111111 0.3031 8 C -0.4154 1.5079 -0.0914 C.3 1 UNL1111111111 0.0807 9 C -3.3842 1.4009 -0.7952 C.3 1 UNL1111111111 0.0661 10 C -0.9534 1.8720 -1.4932 C.3 1 UNL1111111111 -0.2940 11 C -0.7216 -0.1406 1.8041 C.3 1 UNL1111111111 0.1495 12 C 1.0602 1.1224 -0.1255 C.2 1 UNL1111111111 -0.0287 13 C -2.3842 2.3980 -1.4124 C.3 1 UNL1111111111 -0.2898 14 C -3.7086 -0.5158 0.9169 C.3 1 UNL1111111111 -0.3510 15 C 1.5953 0.2429 0.7373 C.2 1 UNL1111111111 -0.0785 16 C 3.0944 -0.0442 0.7904 C.3 1 UNL1111111111 0.0713 17 C -3.8083 0.3824 -1.8684 C.3 1 UNL1111111111 -0.2938 18 C 0.7762 -0.4912 1.7555 C.3 1 UNL1111111111 -0.3204 19 C -4.4501 -1.3547 -0.1319 C.3 1 UNL1111111111 0.0372 20 C -1.0771 -0.9057 -0.4843 C.3 1 UNL1111111111 -0.4784 21 C 3.6796 0.2228 -0.6251 C.3 1 UNL1111111111 -0.1344 22 C -0.4551 2.7561 0.8107 C.3 1 UNL1111111111 -0.4629 23 C -4.8988 -0.5562 -1.3592 C.3 1 UNL1111111111 -0.2841 24 C 1.8691 1.8540 -1.1557 C.3 1 UNL1111111111 -0.2816 25 C -4.6248 2.2300 -0.3904 C.3 1 UNL1111111111 -0.4463 26 C 3.3830 1.6759 -1.0096 C.3 1 UNL1111111111 -0.2762 27 C 5.1652 -0.1462 -0.8453 C.3 1 UNL1111111111 -0.0151 28 C 3.3787 -1.5240 1.1384 C.3 1 UNL1111111111 -0.2798 29 C 3.6719 0.8587 1.8929 C.3 1 UNL1111111111 -0.4539 30 C -5.6910 -2.0012 0.5275 C.3 1 UNL1111111111 -0.4602 31 C 4.8699 -1.8553 1.0967 C.3 1 UNL1111111111 -0.3825 32 C 5.4719 -1.5158 -0.2411 C.2 1 UNL1111111111 0.4638 33 C -3.6026 -2.5213 -0.6046 C.2 1 UNL1111111111 0.6279 34 C 6.1707 0.8365 -0.2330 C.3 1 UNL1111111111 -0.4517 35 C 5.4330 -0.2371 -2.3586 C.3 1 UNL1111111111 -0.4499 36 H -0.8948 0.9983 -2.1664 H 1 UNL1111111111 0.1435 37 H -0.3304 2.6546 -1.9615 H 1 UNL1111111111 0.1358 38 H -1.3095 -1.0104 2.1868 H 1 UNL1111111111 0.1157 39 H -2.3894 3.3375 -0.8199 H 1 UNL1111111111 0.1520 40 H -2.7345 2.6940 -2.4208 H 1 UNL1111111111 0.1331 41 H -4.4768 -0.0597 1.5873 H 1 UNL1111111111 0.1785 42 H -3.1314 -1.1903 1.5767 H 1 UNL1111111111 0.1570 43 H -2.9347 -0.1981 -2.2292 H 1 UNL1111111111 0.1522 44 H -4.1868 0.9208 -2.7592 H 1 UNL1111111111 0.1405 45 H 0.8723 -1.5841 1.5863 H 1 UNL1111111111 0.1550 46 H 1.1996 -0.2897 2.7655 H 1 UNL1111111111 0.1509 47 H -0.0360 -0.9968 -0.8230 H 1 UNL1111111111 0.1657 48 H -1.3248 -1.8399 0.0288 H 1 UNL1111111111 0.1495 49 H -1.6920 -0.8532 -1.3912 H 1 UNL1111111111 0.1667 50 H 3.0931 -0.4387 -1.3224 H 1 UNL1111111111 0.1494 51 H 0.0361 3.6076 0.3285 H 1 UNL1111111111 0.1352 52 H -1.4806 3.0630 1.0508 H 1 UNL1111111111 0.1727 53 H 0.0593 2.5781 1.7640 H 1 UNL1111111111 0.1653 54 H -5.8070 0.0299 -1.1137 H 1 UNL1111111111 0.1514 55 H -5.2059 -1.2455 -2.1721 H 1 UNL1111111111 0.1525 56 H 1.5644 1.4956 -2.1647 H 1 UNL1111111111 0.1518 57 H 1.6317 2.9391 -1.1228 H 1 UNL1111111111 0.1493 58 H -5.1316 2.6409 -1.2668 H 1 UNL1111111111 0.1314 59 H -5.3412 1.6301 0.1799 H 1 UNL1111111111 0.1472 60 H -4.3453 3.0657 0.2637 H 1 UNL1111111111 0.1608 61 H 3.8816 1.9441 -1.9592 H 1 UNL1111111111 0.1392 62 H 3.7871 2.3706 -0.2516 H 1 UNL1111111111 0.1432 63 H -2.3669 1.5853 2.1963 H 1 UNL1111111111 0.3516 64 H 2.8298 -2.1791 0.4337 H 1 UNL1111111111 0.1468 65 H 2.9922 -1.7629 2.1482 H 1 UNL1111111111 0.1420 66 H 4.7594 0.7603 1.9761 H 1 UNL1111111111 0.1454 67 H 3.4459 1.9146 1.7004 H 1 UNL1111111111 0.1540 68 H 3.2441 0.6138 2.8700 H 1 UNL1111111111 0.1418 69 H -6.4011 -1.2393 0.8645 H 1 UNL1111111111 0.1556 70 H -6.2236 -2.6598 -0.1673 H 1 UNL1111111111 0.1507 71 H -5.4097 -2.6005 1.4034 H 1 UNL1111111111 0.1637 72 H -0.6089 0.6128 3.6460 H 1 UNL1111111111 0.3230 73 H 5.0308 -2.9311 1.3192 H 1 UNL1111111111 0.1694 74 H 5.4198 -1.3135 1.8924 H 1 UNL1111111111 0.1668 75 H 6.0119 1.8547 -0.6074 H 1 UNL1111111111 0.1543 76 H 7.2008 0.5548 -0.4955 H 1 UNL1111111111 0.1556 77 H 6.1056 0.8749 0.8565 H 1 UNL1111111111 0.1466 78 H 6.4530 -0.5935 -2.5515 H 1 UNL1111111111 0.1647 79 H 5.3199 0.7324 -2.8508 H 1 UNL1111111111 0.1438 80 H 4.7563 -0.9476 -2.8461 H 1 UNL1111111111 0.1503 81 H -2.6738 -4.0850 0.1678 H 1 UNL1111111111 0.3510 @BOND 1 1 7 1 2 1 63 1 3 2 11 1 4 2 72 1 5 3 33 1 6 3 81 1 7 4 32 2 8 5 33 2 9 6 7 1 10 6 8 1 11 6 11 1 12 6 20 1 13 7 9 1 14 7 14 1 15 8 10 1 16 8 12 1 17 8 22 1 18 9 13 1 19 9 17 1 20 9 25 1 21 10 13 1 22 10 36 1 23 10 37 1 24 11 18 1 25 11 38 1 26 12 15 2 27 12 24 1 28 13 39 1 29 13 40 1 30 14 19 1 31 14 41 1 32 14 42 1 33 15 16 1 34 15 18 1 35 16 21 1 36 16 28 1 37 16 29 1 38 17 23 1 39 17 43 1 40 17 44 1 41 18 45 1 42 18 46 1 43 19 23 1 44 19 30 1 45 19 33 1 46 20 47 1 47 20 48 1 48 20 49 1 49 21 26 1 50 21 27 1 51 21 50 1 52 22 51 1 53 22 52 1 54 22 53 1 55 23 54 1 56 23 55 1 57 24 26 1 58 24 56 1 59 24 57 1 60 25 58 1 61 25 59 1 62 25 60 1 63 26 61 1 64 26 62 1 65 27 32 1 66 27 34 1 67 27 35 1 68 28 31 1 69 28 64 1 70 28 65 1 71 29 66 1 72 29 67 1 73 29 68 1 74 30 69 1 75 30 70 1 76 30 71 1 77 31 32 1 78 31 73 1 79 31 74 1 80 34 75 1 81 34 76 1 82 34 77 1 83 35 78 1 84 35 79 1 85 35 80 1