@MOLECULE neosiphoniamolide a 81 82 0 0 0 SMALL USER_CHARGES @ATOM 1 I -5.4671 -1.2027 0.8339 I 1 UNL111111 0.0023 2 O 4.2584 1.3700 1.0613 O.3 1 UNL111111 -0.4261 3 O 2.6654 2.4809 2.1956 O.2 1 UNL111111 -0.5304 4 O 1.7675 1.0885 -1.8025 O.2 1 UNL111111 -0.5017 5 O 0.1489 -0.4019 0.4535 O.2 1 UNL111111 -0.5632 6 O 1.8160 -3.2662 -2.1539 O.2 1 UNL111111 -0.5275 7 O -6.7666 1.6399 -0.6146 O.3 1 UNL111111 -0.4559 8 N 1.5300 2.8231 -0.3692 N.am 1 UNL111111 -0.5977 9 N -0.8481 0.2465 -1.4546 N.am 1 UNL111111 -0.4761 10 N 0.5833 -2.9354 -0.2822 N.am 1 UNL111111 -0.5840 11 C 2.9757 2.9535 -0.1631 C.3 1 UNL111111 0.0077 12 C 6.0509 -0.7624 0.5960 C.3 1 UNL111111 -0.0546 13 C 5.8157 -0.1230 1.9779 C.3 1 UNL111111 -0.3188 14 C 3.3662 4.4496 -0.0414 C.3 1 UNL111111 -0.0763 15 C 4.4048 0.4434 2.1644 C.3 1 UNL111111 0.1689 16 C -0.5091 1.6512 -1.2209 C.3 1 UNL111111 0.0406 17 C 5.3768 -2.0936 0.4536 C.2 1 UNL111111 -0.2374 18 C 4.1727 -3.8993 -0.7188 C.3 1 UNL111111 -0.2943 19 C 3.2664 2.2645 1.1731 C.2 1 UNL111111 0.5725 20 C 1.0334 1.7821 -1.1360 C.2 1 UNL111111 0.5538 21 C 4.7220 -2.5002 -0.6427 C.2 1 UNL111111 0.0317 22 C -1.2178 2.1824 0.0475 C.3 1 UNL111111 -0.3099 23 C 2.7925 -3.9883 -0.0518 C.3 1 UNL111111 -0.1530 24 C 7.5620 -0.9799 0.3912 C.3 1 UNL111111 -0.4546 25 C 3.1151 5.1657 -1.3707 C.3 1 UNL111111 -0.4472 26 C 4.8378 4.5634 0.3619 C.3 1 UNL111111 -0.4604 27 C 3.2824 -0.5758 2.0544 C.3 1 UNL111111 -0.4998 28 C -2.6947 2.0107 -0.0800 C.ar 1 UNL111111 -0.0377 29 C -0.3372 -0.7197 -0.6178 C.2 1 UNL111111 0.5659 30 C 1.7413 -3.3406 -0.9472 C.2 1 UNL111111 0.5807 31 C -0.4288 -2.1893 -1.0216 C.3 1 UNL111111 -0.1517 32 C 4.4507 -1.6510 -1.8343 C.3 1 UNL111111 -0.4588 33 C 2.3778 -5.4491 0.1471 C.3 1 UNL111111 -0.4446 34 C -1.5325 -0.0728 -2.7059 C.3 1 UNL111111 -0.2268 35 C -3.2987 0.8400 0.3703 C.ar 1 UNL111111 -0.0937 36 C -3.4600 3.0169 -0.6806 C.ar 1 UNL111111 -0.1077 37 C -4.6699 0.6483 0.2048 C.ar 1 UNL111111 -0.2224 38 C -4.8254 2.8481 -0.8286 C.ar 1 UNL111111 -0.2317 39 C -5.4314 1.6603 -0.3838 C.ar 1 UNL111111 0.2700 40 H 3.5402 2.4608 -1.0013 H 1 UNL111111 0.2006 41 H 5.6779 -0.0484 -0.1826 H 1 UNL111111 0.1588 42 H 6.0211 -0.8549 2.7798 H 1 UNL111111 0.1458 43 H 6.5460 0.7016 2.1176 H 1 UNL111111 0.1462 44 H 2.7351 4.9214 0.7528 H 1 UNL111111 0.1446 45 H 4.3358 1.0233 3.1138 H 1 UNL111111 0.1330 46 H -0.8320 2.2652 -2.1081 H 1 UNL111111 0.1633 47 H 0.9607 3.2918 0.3273 H 1 UNL111111 0.3197 48 H 5.4955 -2.7507 1.3105 H 1 UNL111111 0.1402 49 H 4.0990 -4.2362 -1.7762 H 1 UNL111111 0.1702 50 H 4.8669 -4.6158 -0.2376 H 1 UNL111111 0.1472 51 H -0.9739 3.2520 0.2098 H 1 UNL111111 0.1520 52 H -0.8296 1.6423 0.9448 H 1 UNL111111 0.1983 53 H 2.8369 -3.4726 0.9389 H 1 UNL111111 0.1570 54 H 8.1046 -0.0311 0.3934 H 1 UNL111111 0.1389 55 H 7.9863 -1.6152 1.1748 H 1 UNL111111 0.1392 56 H 7.7558 -1.4707 -0.5697 H 1 UNL111111 0.1477 57 H 2.0804 5.0321 -1.7074 H 1 UNL111111 0.1520 58 H 3.2998 6.2409 -1.2802 H 1 UNL111111 0.1411 59 H 3.7684 4.7841 -2.1647 H 1 UNL111111 0.1508 60 H 5.0257 4.1260 1.3516 H 1 UNL111111 0.1546 61 H 5.1519 5.6129 0.4139 H 1 UNL111111 0.1490 62 H 5.4985 4.0600 -0.3524 H 1 UNL111111 0.1555 63 H 2.3016 -0.1272 2.2742 H 1 UNL111111 0.1749 64 H 3.2140 -0.9706 1.0299 H 1 UNL111111 0.1761 65 H 3.4310 -1.4180 2.7344 H 1 UNL111111 0.1505 66 H -1.4401 -2.5920 -0.7738 H 1 UNL111111 0.1650 67 H -0.2724 -2.3245 -2.1211 H 1 UNL111111 0.1953 68 H 3.4776 -1.1334 -1.7305 H 1 UNL111111 0.1820 69 H 4.3723 -2.2384 -2.7605 H 1 UNL111111 0.1613 70 H 5.2083 -0.8762 -1.9981 H 1 UNL111111 0.1530 71 H 2.3794 -5.9967 -0.8047 H 1 UNL111111 0.1569 72 H 3.0571 -5.9694 0.8296 H 1 UNL111111 0.1493 73 H 1.3643 -5.5254 0.5637 H 1 UNL111111 0.1518 74 H -2.2926 0.6964 -2.9345 H 1 UNL111111 0.1522 75 H -2.0703 -1.0335 -2.6277 H 1 UNL111111 0.1484 76 H -0.8220 -0.1335 -3.5513 H 1 UNL111111 0.1571 77 H 0.6040 -2.7498 0.7157 H 1 UNL111111 0.3211 78 H -2.6683 0.0785 0.8426 H 1 UNL111111 0.1796 79 H -2.9832 3.9326 -1.0318 H 1 UNL111111 0.1599 80 H -5.4492 3.6173 -1.2845 H 1 UNL111111 0.1805 81 H -7.2248 0.8570 -0.2254 H 1 UNL111111 0.3298 @BOND 1 76 34 1 2 74 34 1 3 69 32 1 4 34 75 1 5 34 9 1 6 59 25 1 7 6 30 2 8 67 31 1 9 46 16 1 10 70 32 1 11 32 68 1 12 32 21 1 13 4 20 2 14 49 18 1 15 57 25 1 16 9 16 1 17 9 29 am 18 25 58 1 19 25 14 1 20 80 38 1 21 16 20 1 22 16 22 1 23 20 8 am 24 79 36 1 25 31 66 1 26 31 29 1 27 31 10 1 28 40 11 1 29 30 10 am 30 30 23 1 31 38 36 ar 32 38 39 ar 33 71 33 1 34 18 21 1 35 18 50 1 36 18 23 1 37 36 28 ar 38 21 17 2 39 29 5 2 40 7 39 1 41 7 81 1 42 56 24 1 43 39 37 ar 44 8 11 1 45 8 47 1 46 62 26 1 47 10 77 1 48 41 12 1 49 11 14 1 50 11 19 1 51 28 22 1 52 28 35 ar 53 23 33 1 54 23 53 1 55 14 26 1 56 14 44 1 57 22 51 1 58 22 52 1 59 33 73 1 60 33 72 1 61 37 35 ar 62 37 1 1 63 26 61 1 64 26 60 1 65 35 78 1 66 24 54 1 67 24 12 1 68 24 55 1 69 17 12 1 70 17 48 1 71 12 13 1 72 64 27 1 73 2 19 1 74 2 15 1 75 19 3 2 76 13 43 1 77 13 15 1 78 13 42 1 79 27 15 1 80 27 63 1 81 27 65 1 82 15 45 1