@MOLECULE pectolinarin 78 82 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O 2.1056 2.8290 0.1119 O.3 1 UNL1 -0.4583 2 O 1.5693 0.0982 -1.4420 O.3 1 UNL1 -0.4304 3 O 0.0301 -0.6677 -2.9960 O.3 1 UNL1 -0.4698 4 O 4.1546 1.6105 -2.5770 O.3 1 UNL1 -0.5594 5 O 5.9822 1.6397 -0.4350 O.3 1 UNL1 -0.5574 6 O 2.8450 1.0301 1.4330 O.3 1 UNL1 -0.3515 7 O 4.6319 4.0340 1.3954 O.3 1 UNL1 -0.5310 8 O 1.7901 -2.9481 -3.3087 O.3 1 UNL1 -0.5419 9 O 0.9987 -4.0787 -0.9489 O.3 1 UNL1 -0.5419 10 O -1.5788 -2.7731 -0.5669 O.3 1 UNL1 -0.5621 11 O 3.1276 -1.3750 2.4203 O.3 1 UNL1 -0.2532 12 O -1.8773 0.6018 1.2577 O.2 1 UNL1 -0.2753 13 O 0.9601 -3.0300 2.6522 O.3 1 UNL1 -0.4271 14 O -1.6451 -3.3266 2.3298 O.2 1 UNL1 -0.5597 15 O -7.2866 2.8548 -0.5366 O.3 1 UNL1 -0.3100 16 C 2.4323 2.3335 -1.1806 C.3 1 UNL1 0.0737 17 C 3.7901 1.6185 -1.2119 C.3 1 UNL1 0.1000 18 C 4.8244 2.4508 -0.4235 C.3 1 UNL1 0.0382 19 C 4.3685 2.7069 1.0220 C.3 1 UNL1 0.0280 20 C 1.7700 -2.1298 -2.1608 C.3 1 UNL1 0.0358 21 C 1.3683 -0.6997 -2.5800 C.3 1 UNL1 0.2618 22 C 0.7671 -2.7070 -1.1495 C.3 1 UNL1 0.0428 23 C -0.6855 -2.5198 -1.6297 C.3 1 UNL1 0.0484 24 C 2.8561 2.4292 1.2066 C.3 1 UNL1 0.2726 25 C 1.2538 1.4682 -1.6462 C.3 1 UNL1 -0.0530 26 C -0.9278 -1.0411 -2.0065 C.3 1 UNL1 0.1271 27 C -2.2747 -0.8367 -2.6806 C.3 1 UNL1 -0.4639 28 C 1.6850 0.3815 1.6585 C.ar 1 UNL1 0.3555 29 C 1.8729 -0.9485 2.0854 C.ar 1 UNL1 -0.0948 30 C 0.4090 0.9184 1.4630 C.ar 1 UNL1 -0.4407 31 C -0.6712 0.0497 1.5856 C.ar 1 UNL1 0.3570 32 C 0.7519 -1.7754 2.2578 C.ar 1 UNL1 0.3799 33 C -0.5439 -1.2870 1.9719 C.ar 1 UNL1 -0.4599 34 C -1.7195 -2.1451 2.0149 C.ar 1 UNL1 0.5801 35 C -2.9886 -0.2076 1.2629 C.ar 1 UNL1 0.3123 36 C -2.9709 -1.4976 1.6483 C.ar 1 UNL1 -0.4071 37 C 3.6883 -2.2317 1.4222 C.3 1 UNL1 -0.2185 38 C -4.1275 0.5667 0.7828 C.ar 1 UNL1 -0.1620 39 C -5.1055 -0.0575 0.0039 C.ar 1 UNL1 -0.0307 40 C -4.2326 1.9327 1.0859 C.ar 1 UNL1 -0.0303 41 C -6.1968 0.6644 -0.4691 C.ar 1 UNL1 -0.3164 42 C -5.3106 2.6675 0.6238 C.ar 1 UNL1 -0.2745 43 C -6.2901 2.0215 -0.1528 C.ar 1 UNL1 0.2821 44 C -8.3533 2.3005 -1.2962 C.3 1 UNL1 -0.2040 45 H 2.4754 3.2719 -1.7897 H 1 UNL1 0.1503 46 H 3.7437 0.5682 -0.8383 H 1 UNL1 0.1782 47 H 5.0597 3.4037 -0.9498 H 1 UNL1 0.1433 48 H 4.9722 2.1078 1.7511 H 1 UNL1 0.1916 49 H 2.8159 -2.1820 -1.7840 H 1 UNL1 0.1727 50 H 1.9215 -0.3178 -3.4664 H 1 UNL1 0.1544 51 H 0.9138 -2.2631 -0.1356 H 1 UNL1 0.1749 52 H -0.9357 -3.2119 -2.4597 H 1 UNL1 0.1298 53 H 2.3844 2.9795 2.0512 H 1 UNL1 0.1611 54 H 1.0025 1.6801 -2.7011 H 1 UNL1 0.1430 55 H 0.3551 1.6563 -1.0214 H 1 UNL1 0.1604 56 H -0.8087 -0.3857 -1.1136 H 1 UNL1 0.1484 57 H -2.3199 -1.3310 -3.6581 H 1 UNL1 0.1553 58 H -3.0790 -1.2484 -2.0545 H 1 UNL1 0.1678 59 H -2.4816 0.2274 -2.8453 H 1 UNL1 0.1549 60 H 5.0655 1.2488 -2.6677 H 1 UNL1 0.3404 61 H 6.7221 2.0828 0.0301 H 1 UNL1 0.3298 62 H 4.0831 4.6652 0.8796 H 1 UNL1 0.3217 63 H 0.9906 -2.7871 -3.8607 H 1 UNL1 0.3273 64 H 1.2672 -4.5082 -1.7941 H 1 UNL1 0.3322 65 H -1.3346 -3.6191 -0.1173 H 1 UNL1 0.3482 66 H 0.2559 1.9556 1.1837 H 1 UNL1 0.2018 67 H -3.8657 -2.1143 1.6739 H 1 UNL1 0.1983 68 H 0.0682 -3.5430 2.6793 H 1 UNL1 0.3817 69 H 4.6468 -2.5163 1.8694 H 1 UNL1 0.1425 70 H 3.8424 -1.6823 0.4906 H 1 UNL1 0.1228 71 H 3.0594 -3.1157 1.2660 H 1 UNL1 0.1477 72 H -5.0118 -1.1192 -0.2403 H 1 UNL1 0.1653 73 H -3.4619 2.4148 1.6928 H 1 UNL1 0.1677 74 H -6.9518 0.1715 -1.0712 H 1 UNL1 0.1673 75 H -5.4167 3.7258 0.8490 H 1 UNL1 0.1765 76 H -7.9951 1.9395 -2.2651 H 1 UNL1 0.1369 77 H -8.8672 1.5128 -0.7366 H 1 UNL1 0.1380 78 H -9.0148 3.1686 -1.4303 H 1 UNL1 0.1578 @BOND 1 63 8 1 2 57 27 1 3 50 21 1 4 8 20 1 5 3 21 1 6 3 26 1 7 59 27 1 8 54 25 1 9 27 58 1 10 27 26 1 11 60 4 1 12 21 20 1 13 21 2 1 14 4 17 1 15 52 23 1 16 76 44 1 17 20 49 1 18 20 22 1 19 26 23 1 20 26 56 1 21 64 9 1 22 45 16 1 23 25 2 1 24 25 16 1 25 25 55 1 26 23 22 1 27 23 10 1 28 78 44 1 29 44 77 1 30 44 15 1 31 17 16 1 32 17 46 1 33 17 18 1 34 16 1 1 35 22 9 1 36 22 51 1 37 74 41 1 38 47 18 1 39 10 65 1 40 15 43 1 41 41 43 ar 42 41 39 ar 43 5 18 1 44 5 61 1 45 18 19 1 46 72 39 1 47 43 42 ar 48 39 38 ar 49 1 24 1 50 70 37 1 51 42 75 1 52 42 40 ar 53 38 40 ar 54 38 35 1 55 62 7 1 56 19 24 1 57 19 7 1 58 19 48 1 59 40 73 1 60 66 30 1 61 24 6 1 62 24 53 1 63 12 35 ar 64 12 31 ar 65 35 36 ar 66 71 37 1 67 37 69 1 68 37 11 1 69 6 28 1 70 30 31 ar 71 30 28 ar 72 31 33 ar 73 36 67 1 74 36 34 ar 75 28 29 ar 76 33 34 ar 77 33 32 ar 78 34 14 2 79 29 32 ar 80 29 11 1 81 32 13 1 82 13 68 1