@MOLECULE andavadoic acid 63 64 0 0 0 SMALL GASTEIGER @ATOM 1 O 5.6523 1.3743 -1.1275 O.3 1 UNL1111111111 -0.1720 2 O 6.8686 0.7198 -0.7624 O.3 1 UNL1111111111 -0.1441 3 O 9.1553 -2.4438 0.5905 O.3 1 UNL1111111111 -0.5748 4 O 9.6672 -0.4647 -0.2908 O.2 1 UNL1111111111 -0.4802 5 C 4.7270 1.1404 -0.0565 C.3 1 UNL1111111111 0.2142 6 C 5.1094 -0.2541 0.4867 C.3 1 UNL1111111111 -0.3679 7 C 6.4958 -0.5149 -0.1429 C.3 1 UNL1111111111 0.2248 8 C 3.3574 1.1846 -0.7471 C.3 1 UNL1111111111 -0.3180 9 C 2.2075 0.9519 0.2361 C.3 1 UNL1111111111 -0.2649 10 C 4.9093 2.2355 0.9891 C.3 1 UNL1111111111 -0.4895 11 C 7.5705 -0.7597 0.9322 C.3 1 UNL1111111111 -0.3937 12 C 6.4575 -1.6136 -1.1961 C.3 1 UNL1111111111 -0.4938 13 C 0.8706 0.8687 -0.5119 C.3 1 UNL1111111111 -0.2701 14 C -0.2841 0.6412 0.4717 C.3 1 UNL1111111111 -0.2740 15 C -1.6214 0.5545 -0.2747 C.3 1 UNL1111111111 -0.2733 16 C 8.8845 -1.1337 0.3249 C.2 1 UNL1111111111 0.6492 17 C -2.7780 0.3340 0.7083 C.3 1 UNL1111111111 -0.2751 18 C -4.1152 0.2541 -0.0386 C.3 1 UNL1111111111 -0.2714 19 C -5.2720 0.0277 0.9432 C.3 1 UNL1111111111 -0.2703 20 C -6.6054 -0.0581 0.1924 C.3 1 UNL1111111111 -0.2597 21 C -7.7668 -0.2958 1.1712 C.3 1 UNL1111111111 -0.2935 22 C -9.0549 -0.3799 0.4114 C.ar 1 UNL1111111111 0.0222 23 C -9.8003 0.7752 0.1642 C.ar 1 UNL1111111111 -0.1821 24 C -9.5074 -1.6110 -0.0677 C.ar 1 UNL1111111111 -0.1824 25 C -10.9898 0.6972 -0.5560 C.ar 1 UNL1111111111 -0.1339 26 C -10.6972 -1.6863 -0.7877 C.ar 1 UNL1111111111 -0.1339 27 C -11.4402 -0.5328 -1.0328 C.ar 1 UNL1111111111 -0.1676 28 H 5.1304 -0.2723 1.5863 H 1 UNL1111111111 0.1549 29 H 4.3793 -1.0241 0.1882 H 1 UNL1111111111 0.1619 30 H 3.3308 0.4298 -1.5584 H 1 UNL1111111111 0.1546 31 H 3.2330 2.1619 -1.2551 H 1 UNL1111111111 0.1563 32 H 2.3744 0.0237 0.8136 H 1 UNL1111111111 0.1351 33 H 2.1709 1.7702 0.9806 H 1 UNL1111111111 0.1408 34 H 5.9592 2.2940 1.3070 H 1 UNL1111111111 0.1643 35 H 4.2905 2.0705 1.8750 H 1 UNL1111111111 0.1478 36 H 4.6510 3.2195 0.5778 H 1 UNL1111111111 0.1594 37 H 7.7053 0.1643 1.5402 H 1 UNL1111111111 0.1914 38 H 7.2243 -1.5521 1.6323 H 1 UNL1111111111 0.1892 39 H 7.3972 -1.6521 -1.7657 H 1 UNL1111111111 0.1686 40 H 6.2907 -2.6022 -0.7571 H 1 UNL1111111111 0.1574 41 H 5.6638 -1.4227 -1.9310 H 1 UNL1111111111 0.1658 42 H 0.6999 1.7975 -1.0882 H 1 UNL1111111111 0.1400 43 H 0.9004 0.0510 -1.2561 H 1 UNL1111111111 0.1381 44 H -0.1136 -0.2854 1.0505 H 1 UNL1111111111 0.1353 45 H -0.3178 1.4608 1.2135 H 1 UNL1111111111 0.1367 46 H -1.5907 -0.2677 -1.0138 H 1 UNL1111111111 0.1371 47 H -1.7908 1.4796 -0.8571 H 1 UNL1111111111 0.1381 48 H -2.6114 -0.5931 1.2875 H 1 UNL1111111111 0.1356 49 H -2.8066 1.1541 1.4498 H 1 UNL1111111111 0.1363 50 H -4.0848 -0.5632 -0.7833 H 1 UNL1111111111 0.1378 51 H -4.2835 1.1831 -0.6149 H 1 UNL1111111111 0.1382 52 H -5.1010 -0.8992 1.5219 H 1 UNL1111111111 0.1364 53 H -5.3052 0.8475 1.6847 H 1 UNL1111111111 0.1366 54 H -6.5727 -0.8721 -0.5563 H 1 UNL1111111111 0.1418 55 H -6.7826 0.8710 -0.3821 H 1 UNL1111111111 0.1420 56 H 10.0181 -2.7543 0.2240 H 1 UNL1111111111 0.3538 57 H -7.8028 0.5183 1.9226 H 1 UNL1111111111 0.1492 58 H -7.5894 -1.2219 1.7537 H 1 UNL1111111111 0.1491 59 H -9.4504 1.7365 0.5328 H 1 UNL1111111111 0.1515 60 H -8.9284 -2.5125 0.1198 H 1 UNL1111111111 0.1514 61 H -11.5686 1.5988 -0.7467 H 1 UNL1111111111 0.1473 62 H -11.0469 -2.6475 -1.1591 H 1 UNL1111111111 0.1472 63 H -12.3692 -0.5921 -1.5944 H 1 UNL1111111111 0.1486 @BOND 1 1 2 1 2 1 5 1 3 2 7 1 4 3 16 1 5 3 56 1 6 4 16 2 7 5 6 1 8 5 8 1 9 5 10 1 10 6 7 1 11 6 28 1 12 6 29 1 13 7 11 1 14 7 12 1 15 8 9 1 16 8 30 1 17 8 31 1 18 9 13 1 19 9 32 1 20 9 33 1 21 10 34 1 22 10 35 1 23 10 36 1 24 11 16 1 25 11 37 1 26 11 38 1 27 12 39 1 28 12 40 1 29 12 41 1 30 13 14 1 31 13 42 1 32 13 43 1 33 14 15 1 34 14 44 1 35 14 45 1 36 15 17 1 37 15 46 1 38 15 47 1 39 17 18 1 40 17 48 1 41 17 49 1 42 18 19 1 43 18 50 1 44 18 51 1 45 19 20 1 46 19 52 1 47 19 53 1 48 20 21 1 49 20 54 1 50 20 55 1 51 21 22 1 52 21 57 1 53 21 58 1 54 22 23 ar 55 22 24 ar 56 23 25 ar 57 23 59 1 58 24 26 ar 59 24 60 1 60 25 27 ar 61 25 61 1 62 26 27 ar 63 26 62 1 64 27 63 1