@MOLECULE stellettin m 76 78 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -3.3289 -0.7880 -0.3877 C.3 1 UNL1 -0.1468 2 C -4.8668 -0.8134 -0.5548 C.3 1 UNL1 0.0835 3 C -5.3856 0.5950 -0.1490 C.3 1 UNL1 -0.1600 4 C -2.7526 0.2723 0.6120 C.3 1 UNL1 0.0905 5 C -7.6301 -0.3038 0.4173 C.3 1 UNL1 0.1313 6 C -5.1067 -1.1901 -2.0302 C.3 1 UNL1 -0.4631 7 C -3.2316 0.1300 2.0668 C.3 1 UNL1 -0.4573 8 C -7.3077 2.1609 0.2789 C.3 1 UNL1 -0.4672 9 C -7.3463 0.8613 -1.8347 C.3 1 UNL1 -0.4428 10 C -0.2713 2.0827 1.2700 C.3 1 UNL1 -0.4614 11 C 4.6099 2.0083 -0.7830 C.3 1 UNL1 -0.4505 12 C 9.8304 1.6116 -0.2076 C.3 1 UNL1 -0.4253 13 H -9.5272 -0.8938 0.4336 H 1 UNL1 0.3072 14 O -0.2443 -2.2769 0.4507 O.2 1 UNL1 -0.4639 15 O 10.6038 -1.9725 -0.0796 O.2 1 UNL1 -0.5138 16 C -2.5975 -2.0858 -0.0272 C.3 1 UNL1 -0.3937 17 C -4.4497 1.6711 -0.7158 C.3 1 UNL1 -0.2709 18 C -3.0944 1.6597 0.0350 C.3 1 UNL1 -0.2922 19 C -5.5905 -1.8338 0.3433 C.3 1 UNL1 -0.2854 20 C -7.1107 -1.7282 0.1689 C.3 1 UNL1 -0.3359 21 O -8.9821 -0.2199 -0.0097 O.3 1 UNL1 -0.5633 22 O 11.8209 -0.1258 -0.2995 O.3 1 UNL1 -0.5521 23 C -0.2085 0.6349 0.9157 C.2 1 UNL1 0.1128 24 C 4.5735 0.5923 -0.3162 C.2 1 UNL1 0.0177 25 C 9.4913 0.1689 -0.1389 C.2 1 UNL1 -0.0979 26 C 10.6297 -0.7690 -0.1623 C.2 1 UNL1 0.6285 27 C -1.2852 -0.1175 0.6418 C.2 1 UNL1 -0.2500 28 C -1.2206 -1.5793 0.3668 C.2 1 UNL1 0.4886 29 H 12.5920 -0.7458 -0.3168 H 1 UNL1 0.3522 30 C 1.1384 0.0583 0.8839 C.2 1 UNL1 -0.1698 31 C 2.1412 0.5917 0.1689 C.2 1 UNL1 -0.1393 32 C 3.4545 -0.0242 0.1130 C.2 1 UNL1 -0.1862 33 C 5.8377 -0.1446 -0.3223 C.2 1 UNL1 -0.1237 34 C 7.0274 0.4131 -0.0414 C.2 1 UNL1 -0.1815 35 C 8.2556 -0.3602 -0.0671 C.2 1 UNL1 -0.0887 36 C -6.8977 0.8222 -0.3754 C.3 1 UNL1 0.0731 37 H -2.9210 -0.4694 -1.3920 H 1 UNL1 0.1521 38 H -5.2827 0.6553 0.9757 H 1 UNL1 0.1479 39 H -3.0633 -2.6270 0.8136 H 1 UNL1 0.1713 40 H -2.5505 -2.8020 -0.8627 H 1 UNL1 0.1698 41 H -4.2909 1.5104 -1.7968 H 1 UNL1 0.1390 42 H -4.9070 2.6722 -0.6300 H 1 UNL1 0.1379 43 H -3.1207 2.4108 0.8436 H 1 UNL1 0.1368 44 H -2.2968 1.9824 -0.6585 H 1 UNL1 0.1408 45 H -5.2611 -2.8600 0.0948 H 1 UNL1 0.1429 46 H -5.3147 -1.6720 1.4013 H 1 UNL1 0.1391 47 H -7.6068 -0.0750 1.5073 H 1 UNL1 0.1081 48 H -4.5165 -2.0698 -2.3107 H 1 UNL1 0.1440 49 H -6.1542 -1.4374 -2.2314 H 1 UNL1 0.1516 50 H -4.8365 -0.3701 -2.7034 H 1 UNL1 0.1457 51 H -3.1441 -0.9041 2.4171 H 1 UNL1 0.1499 52 H -2.6296 0.7545 2.7367 H 1 UNL1 0.1472 53 H -4.2778 0.4332 2.1958 H 1 UNL1 0.1497 54 H -7.6143 -2.4331 0.8554 H 1 UNL1 0.1344 55 H -7.4043 -2.0485 -0.8504 H 1 UNL1 0.1568 56 H -6.9578 3.0152 -0.3081 H 1 UNL1 0.1444 57 H -8.4023 2.2333 0.3394 H 1 UNL1 0.1618 58 H -6.9125 2.2657 1.2923 H 1 UNL1 0.1367 59 H -7.4617 -0.1423 -2.2579 H 1 UNL1 0.1496 60 H -8.3363 1.3308 -1.9247 H 1 UNL1 0.1571 61 H -6.6440 1.4223 -2.4567 H 1 UNL1 0.1384 62 H 1.2665 -0.8642 1.4623 H 1 UNL1 0.1850 63 H -1.1759 2.3337 1.8418 H 1 UNL1 0.1632 64 H 0.5885 2.3936 1.8819 H 1 UNL1 0.1628 65 H -0.2675 2.7102 0.3660 H 1 UNL1 0.1643 66 H 1.9986 1.5025 -0.4145 H 1 UNL1 0.1480 67 H 3.4965 -1.0641 0.4548 H 1 UNL1 0.1638 68 H 5.7549 -1.2078 -0.5708 H 1 UNL1 0.1606 69 H 4.7012 2.6999 0.0678 H 1 UNL1 0.1589 70 H 5.4550 2.2038 -1.4580 H 1 UNL1 0.1567 71 H 3.7002 2.2890 -1.3327 H 1 UNL1 0.1577 72 H 7.1139 1.4690 0.2198 H 1 UNL1 0.1586 73 H 8.1332 -1.4539 -0.0298 H 1 UNL1 0.1753 74 H 10.4676 1.9129 0.6410 H 1 UNL1 0.1682 75 H 10.4071 1.8420 -1.1199 H 1 UNL1 0.1700 76 H 8.9501 2.2663 -0.2069 H 1 UNL1 0.1512 @BOND 1 50 6 1 2 61 9 1 3 48 6 1 4 59 9 1 5 49 6 1 6 6 2 1 7 60 9 1 8 9 36 1 9 41 17 1 10 70 11 1 11 37 1 1 12 71 11 1 13 75 12 1 14 40 16 1 15 55 20 1 16 11 24 1 17 11 69 1 18 17 42 1 19 17 3 1 20 17 18 1 21 44 18 1 22 68 33 1 23 2 1 1 24 2 3 1 25 2 19 1 26 66 31 1 27 1 16 1 28 1 4 1 29 36 3 1 30 36 8 1 31 36 5 1 32 33 24 1 33 33 34 2 34 29 22 1 35 24 32 2 36 56 8 1 37 22 26 1 38 12 76 1 39 12 25 1 40 12 74 1 41 26 25 1 42 26 15 2 43 3 38 1 44 25 35 2 45 35 34 1 46 35 73 1 47 34 72 1 48 16 28 1 49 16 39 1 50 21 5 1 51 21 13 1 52 18 4 1 53 18 43 1 54 45 19 1 55 32 31 1 56 32 67 1 57 20 19 1 58 20 5 1 59 20 54 1 60 31 30 2 61 8 57 1 62 8 58 1 63 19 46 1 64 65 10 1 65 28 14 2 66 28 27 1 67 5 47 1 68 4 27 1 69 4 7 1 70 27 23 2 71 30 23 1 72 30 62 1 73 23 10 1 74 10 63 1 75 10 64 1 76 7 53 1 77 7 51 1 78 7 52 1