@MOLECULE cypellocarpin c 69 72 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -2.8291 -0.0875 -0.4831 O.3 1 UNL1 -0.4167 2 O 5.0825 -1.3159 1.0502 O.3 1 UNL1 -0.6021 3 O -1.2667 -2.1674 -1.2973 O.3 1 UNL1 -0.3923 4 O -5.4324 -2.6237 -0.2494 O.3 1 UNL1 -0.5439 5 O -6.8135 -0.0703 0.1553 O.3 1 UNL1 -0.5573 6 O -2.7396 2.0732 0.0045 O.3 1 UNL1 -0.3203 7 O -5.0542 1.6933 1.6965 O.3 1 UNL1 -0.5423 8 O -1.3378 -3.3949 0.5822 O.2 1 UNL1 -0.5416 9 O 1.6216 1.3869 1.7601 O.2 1 UNL1 -0.2789 10 O 0.8590 4.0215 -2.1908 O.3 1 UNL1 -0.4579 11 O 3.2881 3.6348 -1.2025 O.2 1 UNL1 -0.5481 12 C 3.5584 -2.1533 -0.5468 C.3 1 UNL1 -0.1210 13 C 5.0397 -1.7751 -0.2958 C.3 1 UNL1 0.3401 14 C 2.6528 -0.9178 -0.6469 C.3 1 UNL1 -0.2711 15 C 3.0390 -3.0614 0.5863 C.3 1 UNL1 -0.2913 16 C -4.8632 -1.3568 -0.4604 C.3 1 UNL1 0.0357 17 C -3.3333 -1.3927 -0.2897 C.3 1 UNL1 0.0185 18 C 1.2219 -1.3259 -1.0165 C.3 1 UNL1 -0.2570 19 C -5.4810 -0.3543 0.5304 C.3 1 UNL1 0.0424 20 C -4.7783 1.0184 0.4888 C.3 1 UNL1 0.0648 21 C 0.7536 -2.4842 -0.2015 C.2 1 UNL1 -0.1464 22 C -3.2451 0.8459 0.5009 C.3 1 UNL1 0.2776 23 C 1.5669 -3.2692 0.5194 C.2 1 UNL1 -0.0607 24 C 5.9559 -3.0017 -0.4166 C.3 1 UNL1 -0.5183 25 C 5.5372 -0.6502 -1.2080 C.3 1 UNL1 -0.5144 26 C -2.6787 -2.2157 -1.4058 C.3 1 UNL1 -0.0331 27 C -0.6917 -2.7551 -0.2137 C.2 1 UNL1 0.6057 28 C -1.3838 2.1897 -0.0503 C.ar 1 UNL1 0.4072 29 C -0.5214 1.6224 0.8994 C.ar 1 UNL1 -0.4473 30 C -0.9291 3.0086 -1.0870 C.ar 1 UNL1 -0.4171 31 C 0.8299 1.9247 0.7833 C.ar 1 UNL1 0.3701 32 C 0.4428 3.2590 -1.1794 C.ar 1 UNL1 0.4578 33 C 1.3552 2.7208 -0.2401 C.ar 1 UNL1 -0.4799 34 C 2.7869 2.9703 -0.3049 C.ar 1 UNL1 0.5585 35 C 2.9700 1.6288 1.7208 C.ar 1 UNL1 0.3564 36 C 3.5661 2.3678 0.7661 C.ar 1 UNL1 -0.4724 37 C 3.5933 0.9267 2.8624 C.3 1 UNL1 -0.4877 38 H 3.5081 -2.7124 -1.5121 H 1 UNL1 0.1444 39 H 3.0333 -0.2008 -1.3973 H 1 UNL1 0.1466 40 H 2.6583 -0.3844 0.3224 H 1 UNL1 0.1512 41 H 3.5694 -4.0342 0.5690 H 1 UNL1 0.1487 42 H 3.2938 -2.6062 1.5735 H 1 UNL1 0.1809 43 H -5.1662 -1.1178 -1.5080 H 1 UNL1 0.1742 44 H -3.0354 -1.7672 0.7169 H 1 UNL1 0.1553 45 H 0.5390 -0.4555 -0.8858 H 1 UNL1 0.1680 46 H 1.1568 -1.5782 -2.0973 H 1 UNL1 0.1598 47 H -5.5012 -0.7607 1.5680 H 1 UNL1 0.1452 48 H -5.1222 1.6315 -0.3751 H 1 UNL1 0.1673 49 H -2.8322 0.5919 1.4973 H 1 UNL1 0.1429 50 H 1.1793 -4.1019 1.1124 H 1 UNL1 0.1580 51 H 5.8605 -3.4764 -1.3983 H 1 UNL1 0.1585 52 H 7.0090 -2.7358 -0.2815 H 1 UNL1 0.1501 53 H 5.7139 -3.7518 0.3452 H 1 UNL1 0.1591 54 H 6.6229 -0.5264 -1.1535 H 1 UNL1 0.1496 55 H 5.2799 -0.8376 -2.2559 H 1 UNL1 0.1618 56 H 5.0914 0.3141 -0.9227 H 1 UNL1 0.1729 57 H -3.0332 -3.2631 -1.3922 H 1 UNL1 0.1528 58 H -2.8361 -1.7613 -2.4056 H 1 UNL1 0.1650 59 H 5.9879 -1.0640 1.3024 H 1 UNL1 0.3195 60 H -5.0416 -3.0747 0.5296 H 1 UNL1 0.3251 61 H -7.2897 -0.9070 -0.0475 H 1 UNL1 0.3376 62 H -6.0155 1.8972 1.7494 H 1 UNL1 0.3368 63 H -0.8767 0.9896 1.7039 H 1 UNL1 0.1925 64 H -1.6201 3.4312 -1.8113 H 1 UNL1 0.2040 65 H 4.6373 2.5470 0.7511 H 1 UNL1 0.2000 66 H 1.8796 4.1324 -2.1605 H 1 UNL1 0.3863 67 H 2.8754 0.7066 3.6706 H 1 UNL1 0.1835 68 H 4.0041 -0.0519 2.5358 H 1 UNL1 0.2071 69 H 4.4226 1.5017 3.2997 H 1 UNL1 0.1793 @BOND 1 58 26 1 2 55 25 1 3 10 66 1 4 10 32 1 5 46 18 1 6 64 30 1 7 38 12 1 8 43 16 1 9 26 57 1 10 26 3 1 11 26 17 1 12 51 24 1 13 39 14 1 14 3 27 1 15 25 54 1 16 25 56 1 17 25 13 1 18 11 34 2 19 32 30 ar 20 32 33 ar 21 30 28 ar 22 18 45 1 23 18 14 1 24 18 21 1 25 14 12 1 26 14 40 1 27 12 13 1 28 12 15 1 29 1 17 1 30 1 22 1 31 16 17 1 32 16 4 1 33 16 19 1 34 24 13 1 35 24 52 1 36 24 53 1 37 48 20 1 38 34 33 ar 39 34 36 ar 40 13 2 1 41 17 44 1 42 4 60 1 43 33 31 ar 44 27 21 1 45 27 8 2 46 21 23 2 47 28 6 1 48 28 29 ar 49 61 5 1 50 6 22 1 51 5 19 1 52 20 22 1 53 20 19 1 54 20 7 1 55 22 49 1 56 23 15 1 57 23 50 1 58 19 47 1 59 41 15 1 60 15 42 1 61 65 36 1 62 36 35 ar 63 31 29 ar 64 31 9 ar 65 29 63 1 66 2 59 1 67 7 62 1 68 35 9 ar 69 35 37 1 70 68 37 1 71 37 69 1 72 37 67 1