@MOLECULE geodiamolide i 89 91 0 0 0 SMALL USER_CHARGES @ATOM 1 BR -5.7840 -0.2376 0.9591 Br 1 UNL11111111 -0.0441 2 O 2.6432 -2.9512 -1.3025 O.3 1 UNL11111111 -0.4445 3 O -0.6263 0.2258 1.4509 O.2 1 UNL11111111 -0.5490 4 O 1.3519 2.2692 -1.9742 O.2 1 UNL11111111 -0.5508 5 O 5.1748 3.3585 1.0604 O.2 1 UNL11111111 -0.5552 6 O 2.4521 -0.9398 -2.3017 O.2 1 UNL11111111 -0.5209 7 O -5.3515 -3.7345 -0.0573 O.3 1 UNL11111111 -0.4740 8 O -6.6170 2.0101 -1.1327 O.3 1 UNL11111111 -0.4638 9 N 0.9336 2.7386 0.1747 N.am 1 UNL11111111 -0.4847 10 N -0.1384 -0.1616 -0.7301 N.am 1 UNL11111111 -0.6109 11 N 4.0821 2.1843 -0.5194 N.am 1 UNL11111111 -0.6175 12 C 4.1698 -3.0989 1.2166 C.3 1 UNL11111111 -0.0698 13 C -0.4063 2.1698 0.0064 C.3 1 UNL11111111 0.0142 14 C 4.4962 -3.7570 -0.1373 C.3 1 UNL11111111 -0.3247 15 C 4.0788 -2.8528 -1.2964 C.3 1 UNL11111111 0.1699 16 C 5.9958 1.1289 0.6327 C.3 1 UNL11111111 -0.1491 17 C 5.5692 0.4493 1.9486 C.3 1 UNL11111111 -0.2948 18 C -0.1538 -1.6243 -0.5658 C.3 1 UNL11111111 0.1339 19 C 4.5823 -0.6556 1.6851 C.2 1 UNL11111111 0.0271 20 C 5.0298 -1.8950 1.4430 C.2 1 UNL11111111 -0.2352 21 C -1.4479 2.8648 0.9028 C.3 1 UNL11111111 -0.2904 22 C 3.1903 3.3076 -0.8222 C.3 1 UNL11111111 0.0459 23 C -0.3871 0.6595 0.3433 C.2 1 UNL11111111 0.5552 24 C 0.4844 -2.2718 -1.8167 C.3 1 UNL11111111 -0.3911 25 C 1.7683 2.7239 -0.9238 C.2 1 UNL11111111 0.5389 26 C 4.4103 -4.0932 2.3609 C.3 1 UNL11111111 -0.4527 27 C 5.0853 2.3300 0.4193 C.2 1 UNL11111111 0.5845 28 C -1.5614 -2.1566 -0.4072 C.ar 1 UNL11111111 -0.1168 29 C 4.5654 -3.3632 -2.6479 C.3 1 UNL11111111 -0.4976 30 C 7.4382 1.6291 0.6999 C.3 1 UNL11111111 -0.4418 31 C -2.8147 2.5886 0.3624 C.ar 1 UNL11111111 -0.0712 32 C 1.9458 -1.9420 -1.8647 C.2 1 UNL11111111 0.6135 33 C 1.3875 3.0222 1.5352 C.3 1 UNL11111111 -0.2370 34 C 3.1466 -0.2600 1.7047 C.3 1 UNL11111111 -0.4583 35 C 3.5459 3.9452 -2.1683 C.3 1 UNL11111111 -0.4640 36 C -1.8822 -2.8895 0.7363 C.ar 1 UNL11111111 -0.0532 37 C -2.5273 -1.9407 -1.3950 C.ar 1 UNL11111111 -0.0672 38 C -3.5400 1.4920 0.8251 C.ar 1 UNL11111111 -0.0871 39 C -3.3601 3.4363 -0.6101 C.ar 1 UNL11111111 -0.0957 40 C -3.1536 -3.4375 0.8906 C.ar 1 UNL11111111 -0.3183 41 C -3.8005 -2.4794 -1.2664 C.ar 1 UNL11111111 -0.2525 42 C -4.8195 1.2637 0.3340 C.ar 1 UNL11111111 -0.1744 43 C -4.6381 3.2174 -1.1017 C.ar 1 UNL11111111 -0.2319 44 C -4.0922 -3.2268 -0.1198 C.ar 1 UNL11111111 0.3011 45 C -5.3731 2.1257 -0.6142 C.ar 1 UNL11111111 0.2845 46 H 3.0855 -2.8233 1.2124 H 1 UNL11111111 0.1510 47 H -0.7146 2.3101 -1.0761 H 1 UNL11111111 0.1908 48 H 5.5741 -3.9874 -0.2098 H 1 UNL11111111 0.1488 49 H 3.9733 -4.7311 -0.2124 H 1 UNL11111111 0.1578 50 H 4.3691 -1.7936 -1.1199 H 1 UNL11111111 0.1430 51 H 5.9078 0.3971 -0.2066 H 1 UNL11111111 0.1562 52 H 5.1574 1.1994 2.6564 H 1 UNL11111111 0.1651 53 H 6.4611 0.0469 2.4715 H 1 UNL11111111 0.1544 54 H 0.4535 -1.8874 0.3481 H 1 UNL11111111 0.1576 55 H 6.0981 -2.1094 1.4242 H 1 UNL11111111 0.1453 56 H -1.2508 3.9560 0.9308 H 1 UNL11111111 0.1631 57 H -1.3568 2.5142 1.9560 H 1 UNL11111111 0.1770 58 H 3.2649 4.0860 -0.0100 H 1 UNL11111111 0.1839 59 H -0.0083 -1.9133 -2.7449 H 1 UNL11111111 0.1890 60 H 0.3208 -3.3707 -1.7885 H 1 UNL11111111 0.1930 61 H 0.2753 0.2150 -1.5806 H 1 UNL11111111 0.3467 62 H 4.1885 -3.6361 3.3324 H 1 UNL11111111 0.1498 63 H 3.7748 -4.9784 2.2597 H 1 UNL11111111 0.1436 64 H 5.4494 -4.4310 2.3914 H 1 UNL11111111 0.1421 65 H 4.0024 1.3726 -1.1176 H 1 UNL11111111 0.3307 66 H 4.1669 -4.3588 -2.8657 H 1 UNL11111111 0.1580 67 H 4.2420 -2.6912 -3.4512 H 1 UNL11111111 0.1670 68 H 5.6583 -3.4229 -2.6918 H 1 UNL11111111 0.1545 69 H 8.1377 0.8114 0.9047 H 1 UNL11111111 0.1477 70 H 7.7488 2.1007 -0.2396 H 1 UNL11111111 0.1499 71 H 7.5620 2.3787 1.4967 H 1 UNL11111111 0.1668 72 H 0.8994 2.3406 2.2596 H 1 UNL11111111 0.1673 73 H 1.1425 4.0650 1.8073 H 1 UNL11111111 0.1467 74 H 2.4791 2.8831 1.6438 H 1 UNL11111111 0.1628 75 H 2.4820 -1.0836 2.0032 H 1 UNL11111111 0.1624 76 H 2.8168 0.0728 0.7066 H 1 UNL11111111 0.1643 77 H 2.9461 0.5640 2.4034 H 1 UNL11111111 0.1568 78 H 3.5111 3.2054 -2.9821 H 1 UNL11111111 0.1746 79 H 2.8414 4.7406 -2.4357 H 1 UNL11111111 0.1582 80 H 4.5518 4.3811 -2.1459 H 1 UNL11111111 0.1585 81 H -1.1404 -3.0272 1.5256 H 1 UNL11111111 0.1567 82 H -2.2838 -1.3349 -2.2689 H 1 UNL11111111 0.1577 83 H -3.0878 0.8185 1.5636 H 1 UNL11111111 0.1901 84 H -2.7716 4.2767 -0.9801 H 1 UNL11111111 0.1581 85 H -3.4046 -4.0044 1.7795 H 1 UNL11111111 0.1592 86 H -4.5668 -2.3302 -2.0221 H 1 UNL11111111 0.1746 87 H -5.0799 3.8717 -1.8510 H 1 UNL11111111 0.1766 88 H -5.5183 -4.2094 0.7928 H 1 UNL11111111 0.3264 89 H -7.0949 1.1914 -0.8450 H 1 UNL11111111 0.3375 @BOND 1 67 29 1 2 78 35 1 3 66 29 1 4 59 24 1 5 29 68 1 6 29 15 1 7 79 35 1 8 6 32 2 9 82 37 1 10 80 35 1 11 35 22 1 12 86 41 1 13 4 25 2 14 32 24 1 15 32 2 1 16 87 43 1 17 24 60 1 18 24 18 1 19 61 10 1 20 2 15 1 21 37 41 ar 22 37 28 ar 23 15 50 1 24 15 14 1 25 41 44 ar 26 65 11 1 27 8 89 1 28 8 45 1 29 43 45 ar 30 43 39 ar 31 47 13 1 32 25 22 1 33 25 9 am 34 84 39 1 35 22 11 1 36 22 58 1 37 10 18 1 38 10 23 am 39 45 42 ar 40 11 27 am 41 18 28 1 42 18 54 1 43 39 31 ar 44 28 36 ar 45 49 14 1 46 70 30 1 47 51 16 1 48 48 14 1 49 14 12 1 50 44 7 1 51 44 40 ar 52 7 88 1 53 13 9 1 54 13 23 1 55 13 21 1 56 9 33 1 57 42 38 ar 58 42 1 1 59 23 3 2 60 31 38 ar 61 31 21 1 62 27 16 1 63 27 5 2 64 16 30 1 65 16 17 1 66 30 69 1 67 30 71 1 68 76 34 1 69 36 40 ar 70 36 81 1 71 38 83 1 72 40 85 1 73 21 56 1 74 21 57 1 75 46 12 1 76 12 20 1 77 12 26 1 78 55 20 1 79 20 19 2 80 33 74 1 81 33 73 1 82 33 72 1 83 19 34 1 84 19 17 1 85 34 75 1 86 34 77 1 87 17 53 1 88 17 52 1 89 63 26 1 90 64 26 1 91 26 62 1