@MOLECULE poricoic acid h 84 86 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.7970 -0.1314 2.7750 O.3 1 UNL1111111111 -0.5760 2 O -2.7230 2.0506 -2.3307 O.3 1 UNL1111111111 -0.5748 3 O -2.6189 3.3696 -0.5461 O.2 1 UNL1111111111 -0.5182 4 O 5.3170 3.0972 1.7549 O.3 1 UNL1111111111 -0.5758 5 O 5.5376 3.1723 -0.4586 O.2 1 UNL1111111111 -0.5110 6 C -0.6785 0.3210 0.0058 C.3 1 UNL1111111111 0.0601 7 C 0.1029 -0.3788 1.1730 C.3 1 UNL1111111111 0.0600 8 C -2.0323 0.6535 0.6900 C.3 1 UNL1111111111 -0.1725 9 C -0.9594 -1.3603 1.7144 C.3 1 UNL1111111111 -0.3592 10 C -2.3069 -0.6177 1.5394 C.3 1 UNL1111111111 0.1632 11 C 1.3930 -0.9212 0.6279 C.2 1 UNL1111111111 -0.0500 12 C 0.1355 1.5218 -0.4597 C.3 1 UNL1111111111 -0.2936 13 C 2.0959 -0.1850 -0.2502 C.2 1 UNL1111111111 -0.0627 14 C 1.5833 1.1181 -0.8118 C.3 1 UNL1111111111 -0.2661 15 C 3.4458 -0.6183 -0.7964 C.3 1 UNL1111111111 0.0799 16 C -3.1821 1.0033 -0.2611 C.3 1 UNL1111111111 -0.1868 17 C -0.9016 -0.6282 -1.1833 C.3 1 UNL1111111111 -0.4700 18 C 0.4918 0.5782 2.3203 C.3 1 UNL1111111111 -0.4566 19 C 1.8473 -2.2349 1.1737 C.3 1 UNL1111111111 -0.2821 20 C 4.0297 -1.7945 0.0478 C.3 1 UNL1111111111 -0.1493 21 C 2.9478 -2.8524 0.3081 C.3 1 UNL1111111111 -0.2731 22 C 4.4530 0.5597 -0.7733 C.3 1 UNL1111111111 -0.2875 23 C -4.4905 1.2666 0.5052 C.3 1 UNL1111111111 -0.2678 24 C 3.2484 -1.0409 -2.2640 C.3 1 UNL1111111111 -0.4609 25 C -2.8180 2.2694 -0.9897 C.2 1 UNL1111111111 0.6448 26 C 5.2681 -2.4050 -0.5584 C.2 1 UNL1111111111 0.0787 27 C 4.6252 1.1758 0.6173 C.3 1 UNL1111111111 -0.3481 28 C -5.7179 1.0780 -0.3969 C.3 1 UNL1111111111 -0.3030 29 C 5.1157 -3.5884 -1.4585 C.3 1 UNL1111111111 -0.4658 30 C 6.4844 -1.9368 -0.2580 C.2 1 UNL1111111111 -0.4031 31 C -5.8881 -0.3642 -0.7830 C.2 1 UNL1111111111 0.0462 32 C 5.2003 2.5495 0.5127 C.2 1 UNL1111111111 0.6505 33 C -6.4620 -1.2573 0.2889 C.3 1 UNL1111111111 -0.0866 34 C -5.5612 -0.7990 -2.0020 C.2 1 UNL1111111111 -0.3826 35 C -5.7478 -2.6140 0.3440 C.3 1 UNL1111111111 -0.4457 36 C -7.9622 -1.4506 0.0257 C.3 1 UNL1111111111 -0.4476 37 H -1.8914 1.5164 1.3940 H 1 UNL1111111111 0.1827 38 H -0.9590 -2.3036 1.1459 H 1 UNL1111111111 0.1468 39 H -0.7752 -1.6258 2.7650 H 1 UNL1111111111 0.1474 40 H -3.0903 -1.2691 1.1034 H 1 UNL1111111111 0.1166 41 H 0.1367 2.3106 0.3175 H 1 UNL1111111111 0.1508 42 H -0.3337 1.9940 -1.3440 H 1 UNL1111111111 0.1449 43 H 1.6688 1.0776 -1.9202 H 1 UNL1111111111 0.1481 44 H 2.2542 1.9458 -0.4945 H 1 UNL1111111111 0.1507 45 H -3.3443 0.1664 -0.9920 H 1 UNL1111111111 0.1910 46 H -1.5349 -1.4812 -0.9279 H 1 UNL1111111111 0.1406 47 H 0.0498 -1.0313 -1.5522 H 1 UNL1111111111 0.1595 48 H -1.3708 -0.1013 -2.0247 H 1 UNL1111111111 0.1595 49 H -0.3925 1.0278 2.7891 H 1 UNL1111111111 0.1619 50 H 1.0384 0.0390 3.1009 H 1 UNL1111111111 0.1411 51 H 1.1390 1.3906 1.9737 H 1 UNL1111111111 0.1528 52 H 2.2090 -2.0940 2.2138 H 1 UNL1111111111 0.1502 53 H 1.0009 -2.9472 1.2490 H 1 UNL1111111111 0.1444 54 H 4.3109 -1.3680 1.0486 H 1 UNL1111111111 0.1509 55 H 3.3837 -3.7340 0.8114 H 1 UNL1111111111 0.1375 56 H 2.5188 -3.2195 -0.6421 H 1 UNL1111111111 0.1422 57 H 4.1365 1.3364 -1.5000 H 1 UNL1111111111 0.1637 58 H 5.4340 0.2113 -1.1572 H 1 UNL1111111111 0.1615 59 H -4.4853 2.2876 0.9390 H 1 UNL1111111111 0.1611 60 H -4.5581 0.5925 1.3851 H 1 UNL1111111111 0.1712 61 H 4.1938 -1.3587 -2.7179 H 1 UNL1111111111 0.1542 62 H 2.5349 -1.8676 -2.3443 H 1 UNL1111111111 0.1462 63 H 2.8590 -0.2183 -2.8745 H 1 UNL1111111111 0.1487 64 H -2.7965 -0.8264 3.4562 H 1 UNL1111111111 0.3154 65 H 5.2782 0.5431 1.2575 H 1 UNL1111111111 0.1797 66 H 3.6533 1.2131 1.1638 H 1 UNL1111111111 0.1944 67 H -5.6278 1.7208 -1.2964 H 1 UNL1111111111 0.1533 68 H -6.6257 1.4418 0.1266 H 1 UNL1111111111 0.1496 69 H 5.9705 -3.7046 -2.1387 H 1 UNL1111111111 0.1549 70 H 4.2142 -3.5353 -2.0822 H 1 UNL1111111111 0.1575 71 H 5.0490 -4.5150 -0.8691 H 1 UNL1111111111 0.1575 72 H 7.3960 -2.3460 -0.6592 H 1 UNL1111111111 0.1484 73 H 6.6683 -1.1142 0.4113 H 1 UNL1111111111 0.1477 74 H -2.4988 2.8602 -2.8506 H 1 UNL1111111111 0.3505 75 H -6.3399 -0.7657 1.2886 H 1 UNL1111111111 0.1410 76 H -5.6697 -1.8205 -2.3238 H 1 UNL1111111111 0.1448 77 H -5.1629 -0.1638 -2.7769 H 1 UNL1111111111 0.1525 78 H 5.6886 4.0110 1.7533 H 1 UNL1111111111 0.3544 79 H -4.6631 -2.4874 0.4290 H 1 UNL1111111111 0.1429 80 H -6.0868 -3.2021 1.2029 H 1 UNL1111111111 0.1401 81 H -5.9396 -3.2087 -0.5559 H 1 UNL1111111111 0.1467 82 H -8.4251 -2.0682 0.8018 H 1 UNL1111111111 0.1425 83 H -8.4887 -0.4901 0.0043 H 1 UNL1111111111 0.1447 84 H -8.1378 -1.9413 -0.9383 H 1 UNL1111111111 0.1485 @BOND 1 1 10 1 2 1 64 1 3 2 25 1 4 2 74 1 5 3 25 2 6 4 32 1 7 4 78 1 8 5 32 2 9 6 7 1 10 6 8 1 11 6 12 1 12 6 17 1 13 7 9 1 14 7 11 1 15 7 18 1 16 8 10 1 17 8 16 1 18 8 37 1 19 9 10 1 20 9 38 1 21 9 39 1 22 10 40 1 23 11 13 2 24 11 19 1 25 12 14 1 26 12 41 1 27 12 42 1 28 13 14 1 29 13 15 1 30 14 43 1 31 14 44 1 32 15 20 1 33 15 22 1 34 15 24 1 35 16 23 1 36 16 25 1 37 16 45 1 38 17 46 1 39 17 47 1 40 17 48 1 41 18 49 1 42 18 50 1 43 18 51 1 44 19 21 1 45 19 52 1 46 19 53 1 47 20 21 1 48 20 26 1 49 20 54 1 50 21 55 1 51 21 56 1 52 22 27 1 53 22 57 1 54 22 58 1 55 23 28 1 56 23 59 1 57 23 60 1 58 24 61 1 59 24 62 1 60 24 63 1 61 26 29 1 62 26 30 2 63 27 32 1 64 27 65 1 65 27 66 1 66 28 31 1 67 28 67 1 68 28 68 1 69 29 69 1 70 29 70 1 71 29 71 1 72 30 72 1 73 30 73 1 74 31 33 1 75 31 34 2 76 33 35 1 77 33 36 1 78 33 75 1 79 34 76 1 80 34 77 1 81 35 79 1 82 35 80 1 83 35 81 1 84 36 82 1 85 36 83 1 86 36 84 1