@MOLECULE pseudopterosin c 72 75 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 3.4473 -0.1324 -0.7395 C.3 1 UNL1 0.0643 2 C 4.6355 0.1748 0.1819 C.3 1 UNL1 0.0365 3 C 2.1292 0.2091 -0.0108 C.3 1 UNL1 0.2554 4 C -4.2580 0.5833 0.6388 C.3 1 UNL1 -0.0981 5 C -2.9494 -2.1056 0.3764 C.3 1 UNL1 -0.1027 6 C -4.4740 -1.9278 0.5086 C.3 1 UNL1 -0.0905 7 C 4.5342 1.5377 0.8916 C.3 1 UNL1 0.0673 8 C -0.2014 -2.2869 -0.2494 C.3 1 UNL1 -0.0729 9 C -2.7030 2.9610 -0.0335 C.3 1 UNL1 -0.4243 10 C -5.1119 -3.1586 1.1624 C.3 1 UNL1 -0.4577 11 C 7.8942 -0.2322 -1.4606 C.3 1 UNL1 -0.5109 12 C -6.7360 2.2791 0.7043 C.3 1 UNL1 -0.4563 13 C -7.0560 1.8140 -1.7575 C.3 1 UNL1 -0.4557 14 C 0.2323 -2.6599 1.1787 C.3 1 UNL1 -0.4436 15 H 2.7863 -1.8058 -1.5603 H 1 UNL1 0.3302 16 H 0.9142 2.4329 -0.7309 H 1 UNL1 0.3522 17 H 6.1071 0.9617 1.9717 H 1 UNL1 0.3393 18 C -0.1487 0.2117 -0.5264 C.ar 1 UNL1 0.0089 19 C -2.0941 1.6036 -0.0938 C.ar 1 UNL1 -0.0714 20 C -0.7491 1.4751 -0.4619 C.ar 1 UNL1 0.2258 21 O 7.0432 -0.9014 0.7026 O.2 1 UNL1 -0.5201 22 C -4.7606 -0.6824 1.3575 C.3 1 UNL1 -0.2861 23 C -2.6129 -3.0452 -0.7990 C.3 1 UNL1 -0.2725 24 C 3.1084 1.8518 1.3833 C.3 1 UNL1 -0.0311 25 C -1.1168 -3.3835 -0.8424 C.3 1 UNL1 -0.2764 26 O 3.4917 -1.5301 -0.9330 O.3 1 UNL1 -0.5406 27 O -0.0677 2.6067 -0.7566 O.3 1 UNL1 -0.4586 28 O 5.3082 1.5316 2.0772 O.3 1 UNL1 -0.5586 29 C 6.9023 -0.3596 -0.3622 C.2 1 UNL1 0.6409 30 C -6.2317 1.6052 -0.5295 C.2 1 UNL1 0.0435 31 O 1.1427 0.1310 -1.0131 O.3 1 UNL1 -0.3484 32 O 5.7509 0.2768 -0.7091 O.3 1 UNL1 -0.4399 33 C -2.8189 0.4438 0.2109 C.ar 1 UNL1 -0.0011 34 C -0.8659 -0.9414 -0.2219 C.ar 1 UNL1 -0.0243 35 C -5.1202 0.8588 -0.5590 C.2 1 UNL1 -0.2231 36 O 2.1587 1.5740 0.3821 O.3 1 UNL1 -0.4759 37 C -2.2166 -0.8159 0.1275 C.ar 1 UNL1 -0.0698 38 H -2.5645 -2.5535 1.3278 H 1 UNL1 0.1477 39 H 3.5310 0.3856 -1.7206 H 1 UNL1 0.1620 40 H 4.7853 -0.6612 0.9073 H 1 UNL1 0.1846 41 H 1.8970 -0.4376 0.8588 H 1 UNL1 0.1411 42 H -4.3263 1.4360 1.3675 H 1 UNL1 0.1522 43 H -4.7754 0.3891 -1.4784 H 1 UNL1 0.1573 44 H -4.9179 -1.7840 -0.5055 H 1 UNL1 0.1430 45 H -4.2709 -0.7723 2.3444 H 1 UNL1 0.1409 46 H -5.8443 -0.5939 1.5546 H 1 UNL1 0.1392 47 H 4.9360 2.3485 0.2419 H 1 UNL1 0.1498 48 H -3.2063 -3.9734 -0.7299 H 1 UNL1 0.1316 49 H -2.9166 -2.5598 -1.7471 H 1 UNL1 0.1447 50 H 0.7171 -2.2309 -0.8887 H 1 UNL1 0.1402 51 H 2.8687 1.2961 2.3085 H 1 UNL1 0.1467 52 H 2.9654 2.9337 1.5669 H 1 UNL1 0.1611 53 H -0.8222 -3.5705 -1.8925 H 1 UNL1 0.1350 54 H -0.9357 -4.3363 -0.3112 H 1 UNL1 0.1363 55 H -2.8953 3.2677 1.0041 H 1 UNL1 0.1497 56 H -2.0514 3.7296 -0.4791 H 1 UNL1 0.1692 57 H -3.6583 2.9992 -0.5801 H 1 UNL1 0.1612 58 H -6.1997 -3.0483 1.2304 H 1 UNL1 0.1436 59 H -4.9116 -4.0683 0.5868 H 1 UNL1 0.1424 60 H -4.7315 -3.3201 2.1767 H 1 UNL1 0.1431 61 H 7.5979 0.5147 -2.2152 H 1 UNL1 0.1879 62 H 8.8824 0.0554 -1.0662 H 1 UNL1 0.1877 63 H 8.0150 -1.1951 -1.9818 H 1 UNL1 0.1915 64 H -6.0204 3.0324 1.0663 H 1 UNL1 0.1568 65 H -7.6912 2.7947 0.5461 H 1 UNL1 0.1485 66 H -6.8929 1.5585 1.5198 H 1 UNL1 0.1544 67 H -6.6196 1.3419 -2.6479 H 1 UNL1 0.1535 68 H -8.0644 1.3956 -1.6314 H 1 UNL1 0.1529 69 H -7.1699 2.8832 -1.9836 H 1 UNL1 0.1537 70 H -0.6335 -2.8526 1.8227 H 1 UNL1 0.1484 71 H 0.8554 -3.5605 1.1787 H 1 UNL1 0.1457 72 H 0.8094 -1.8564 1.6496 H 1 UNL1 0.1431 @BOND 1 67 13 1 2 61 11 1 3 69 13 1 4 63 11 1 5 53 25 1 6 13 68 1 7 13 30 1 8 49 23 1 9 39 1 1 10 15 26 1 11 43 35 1 12 11 62 1 13 11 29 1 14 31 18 1 15 31 3 1 16 26 1 1 17 50 8 1 18 25 23 1 19 25 54 1 20 25 8 1 21 23 48 1 22 23 5 1 23 27 16 1 24 27 20 1 25 1 3 1 26 1 2 1 27 32 29 1 28 32 2 1 29 57 9 1 30 35 30 2 31 35 4 1 32 30 12 1 33 18 20 ar 34 18 34 ar 35 44 6 1 36 56 9 1 37 20 19 ar 38 29 21 2 39 8 34 1 40 8 14 1 41 34 37 ar 42 19 9 1 43 19 33 ar 44 9 55 1 45 3 36 1 46 3 41 1 47 37 33 ar 48 37 5 1 49 2 7 1 50 2 40 1 51 33 4 1 52 47 7 1 53 5 6 1 54 5 38 1 55 36 24 1 56 6 10 1 57 6 22 1 58 65 12 1 59 59 10 1 60 4 22 1 61 4 42 1 62 12 64 1 63 12 66 1 64 7 24 1 65 7 28 1 66 10 58 1 67 10 60 1 68 14 71 1 69 14 72 1 70 14 70 1 71 22 46 1 72 22 45 1 73 24 52 1 74 24 51 1 75 17 28 1