@MOLECULE borapetoside c 74 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.3539 -0.2840 -0.4665 C.3 1 UNL1 0.0955 2 C 0.1110 -1.6797 -0.2430 C.3 1 UNL1 0.0683 3 C 1.2581 -1.1554 -1.1760 C.3 1 UNL1 -0.1204 4 C -2.0256 1.1615 0.3769 C.3 1 UNL1 0.2652 5 C 1.7179 0.7371 0.4907 C.3 1 UNL1 -0.2197 6 C -2.2836 2.2493 -0.6913 C.3 1 UNL1 0.0354 7 C -3.6419 2.9336 -0.4629 C.3 1 UNL1 0.0698 8 C -0.4000 -0.5652 0.7087 C.3 1 UNL1 0.1132 9 C -4.7627 1.9019 -0.2339 C.3 1 UNL1 0.0746 10 C -4.3368 0.8899 0.8471 C.3 1 UNL1 0.0463 11 C 4.3237 -0.4084 1.2025 C.3 1 UNL1 0.1690 12 C 6.3825 -0.6981 -0.3214 C.ar 1 UNL1 -0.0442 13 C 6.1199 1.3565 0.5670 C.ar 1 UNL1 -0.2125 14 C 7.2501 1.3338 -0.1992 C.ar 1 UNL1 -0.0236 15 C -5.3243 -0.2823 0.9477 C.3 1 UNL1 -0.0079 16 C 3.1797 0.4983 -1.5067 C.3 1 UNL1 -0.4861 17 C 0.6169 -2.8767 0.5837 C.3 1 UNL1 -0.4782 18 C -3.0809 -3.7343 1.6400 C.3 1 UNL1 -0.1776 19 H -0.4352 2.9392 -0.4553 H 1 UNL1 0.3335 20 H -3.3286 4.2482 -1.9048 H 1 UNL1 0.3382 21 H -6.1564 3.2953 -0.2794 H 1 UNL1 0.3372 22 H -3.9830 -1.4412 1.7976 H 1 UNL1 0.3312 23 C 5.5495 0.0315 0.4853 C.ar 1 UNL1 -0.1505 24 O 2.7195 2.6148 1.6085 O.2 1 UNL1 -0.4581 25 O -2.9269 -3.6864 -0.9569 O.2 1 UNL1 -0.5172 26 C 3.3341 -1.1792 0.3200 C.3 1 UNL1 -0.3666 27 C 0.7361 0.1059 1.4824 C.3 1 UNL1 -0.3183 28 C 0.6518 -0.3915 -2.3696 C.3 1 UNL1 -0.2734 29 C -0.2559 -1.2948 -3.2069 C.3 1 UNL1 -0.2900 30 O -1.3451 3.2945 -0.5441 O.3 1 UNL1 -0.5590 31 O -4.0317 3.6153 -1.6384 O.3 1 UNL1 -0.5658 32 O -5.8966 2.5468 0.3041 O.3 1 UNL1 -0.5517 33 O -4.9073 -1.1505 1.9776 O.3 1 UNL1 -0.5533 34 C -2.1411 -2.9692 -0.3835 C.2 1 UNL1 0.6079 35 O -0.9684 0.4183 -0.1564 O.3 1 UNL1 -0.4232 36 O -2.1799 -2.8526 0.9738 O.3 1 UNL1 -0.4293 37 C 2.7651 1.4520 1.3048 C.2 1 UNL1 0.6019 38 C -1.0753 -2.1788 -1.0356 C.2 1 UNL1 -0.1699 39 O -3.1288 0.2710 0.4379 O.3 1 UNL1 -0.4616 40 O 3.7733 0.7221 1.8604 O.3 1 UNL1 -0.4386 41 C -1.2436 -1.9991 -2.3553 C.2 1 UNL1 -0.0395 42 O 7.4334 0.0811 -0.7548 O.2 1 UNL1 -0.1699 43 H 1.1634 1.4966 -0.1227 H 1 UNL1 0.1761 44 H 1.7783 -2.0568 -1.5844 H 1 UNL1 0.1406 45 H -1.7985 1.5551 1.3876 H 1 UNL1 0.1274 46 H -2.1975 1.8330 -1.7201 H 1 UNL1 0.1597 47 H -3.5853 3.6755 0.3677 H 1 UNL1 0.1541 48 H -1.1782 -0.9621 1.3984 H 1 UNL1 0.1543 49 H -5.0493 1.4084 -1.1894 H 1 UNL1 0.1516 50 H 2.7650 -1.8766 0.9722 H 1 UNL1 0.1633 51 H 3.8905 -1.8261 -0.3848 H 1 UNL1 0.1578 52 H -4.1994 1.3788 1.8367 H 1 UNL1 0.1502 53 H 4.6143 -1.0319 2.0943 H 1 UNL1 0.1538 54 H 1.2421 -0.6260 2.1407 H 1 UNL1 0.1619 55 H 0.3285 0.8825 2.1614 H 1 UNL1 0.1585 56 H 6.4170 -1.6973 -0.6832 H 1 UNL1 0.1707 57 H -2.1259 -2.3896 -2.8765 H 1 UNL1 0.1678 58 H 5.7008 2.1639 1.1386 H 1 UNL1 0.1934 59 H 8.0103 2.0296 -0.4672 H 1 UNL1 0.1755 60 H 2.5920 1.2664 -2.0207 H 1 UNL1 0.1528 61 H 4.0180 1.0341 -1.0404 H 1 UNL1 0.1686 62 H 3.6106 -0.1663 -2.2622 H 1 UNL1 0.1525 63 H 1.5173 -2.6408 1.1638 H 1 UNL1 0.1519 64 H -0.1229 -3.2232 1.3168 H 1 UNL1 0.1710 65 H 0.8513 -3.7275 -0.0662 H 1 UNL1 0.1532 66 H 0.0810 0.4866 -2.0094 H 1 UNL1 0.1615 67 H 1.4408 0.0055 -3.0351 H 1 UNL1 0.1420 68 H -6.3268 0.0632 1.2652 H 1 UNL1 0.1601 69 H -5.3946 -0.8489 0.0018 H 1 UNL1 0.1321 70 H -0.7664 -0.6935 -3.9891 H 1 UNL1 0.1561 71 H 0.3505 -2.0452 -3.7621 H 1 UNL1 0.1577 72 H -2.7905 -4.7741 1.4593 H 1 UNL1 0.1411 73 H -2.9622 -3.4600 2.6943 H 1 UNL1 0.1459 74 H -4.1104 -3.5678 1.2946 H 1 UNL1 0.1558 @BOND 1 70 29 1 2 71 29 1 3 29 28 1 4 29 41 1 5 67 28 1 6 57 41 1 7 28 66 1 8 28 3 1 9 41 38 2 10 62 16 1 11 60 16 1 12 20 31 1 13 46 6 1 14 31 7 1 15 44 3 1 16 16 61 1 17 16 1 1 18 49 9 1 19 3 1 1 20 3 2 1 21 38 34 1 22 38 2 1 23 25 34 2 24 42 12 ar 25 42 14 ar 26 6 30 1 27 6 7 1 28 6 4 1 29 56 12 1 30 30 19 1 31 59 14 1 32 1 26 1 33 1 5 1 34 7 9 1 35 7 47 1 36 51 26 1 37 34 36 1 38 12 23 ar 39 21 32 1 40 2 17 1 41 2 8 1 42 9 32 1 43 9 10 1 44 14 13 ar 45 35 4 1 46 35 8 1 47 43 5 1 48 65 17 1 49 69 15 1 50 26 50 1 51 26 11 1 52 4 39 1 53 4 45 1 54 39 10 1 55 23 13 ar 56 23 11 1 57 5 37 1 58 5 27 1 59 13 58 1 60 17 63 1 61 17 64 1 62 8 48 1 63 8 27 1 64 10 15 1 65 10 52 1 66 15 68 1 67 15 33 1 68 36 18 1 69 11 40 1 70 11 53 1 71 74 18 1 72 37 24 2 73 37 40 1 74 72 18 1 75 27 54 1 76 27 55 1 77 18 73 1 78 22 33 1