@MOLECULE cholesteryl valerate 88 91 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C -1.7984 0.6854 0.1160 C.3 1 UNL1 0.0660 2 C -0.3981 0.5472 -0.5621 C.3 1 UNL1 -0.1309 3 C 0.2706 -0.7758 -0.1172 C.3 1 UNL1 -0.1181 4 C 1.6845 -0.8334 -0.6911 C.3 1 UNL1 -0.1446 5 C -4.7206 0.6299 -0.4407 C.3 1 UNL1 0.1657 6 C 2.5591 0.3556 -0.1916 C.3 1 UNL1 0.0752 7 C 3.9519 -0.0466 -0.7682 C.3 1 UNL1 -0.1460 8 C 5.1746 0.6353 -0.1259 C.3 1 UNL1 -0.0912 9 C -8.2630 0.3571 0.5288 C.3 1 UNL1 -0.3531 10 C 6.4859 0.0756 -0.7210 C.3 1 UNL1 -0.2901 11 C -9.3916 -0.6212 0.1958 C.3 1 UNL1 -0.2547 12 C 7.6720 0.3568 0.2124 C.3 1 UNL1 -0.2689 13 C -10.6535 -0.2832 0.9982 C.3 1 UNL1 -0.2494 14 C 8.9229 -0.3973 -0.2544 C.3 1 UNL1 -0.2893 15 C -1.6743 0.9789 1.6214 C.3 1 UNL1 -0.4544 16 C 2.6166 0.4527 1.3375 C.3 1 UNL1 -0.4575 17 C 5.1370 2.1541 -0.3385 C.3 1 UNL1 -0.4534 18 C -11.7875 -1.2485 0.6539 C.3 1 UNL1 -0.4386 19 C 9.8869 -0.9125 2.0345 C.3 1 UNL1 -0.4532 20 C 11.4011 -0.6821 0.0490 C.3 1 UNL1 -0.4579 21 O -6.8797 -0.8610 -1.0641 O.2 1 UNL1 -0.5136 22 C -2.5484 1.8414 -0.5933 C.3 1 UNL1 -0.2847 23 C 0.4859 1.7823 -0.2999 C.3 1 UNL1 -0.2796 24 C -4.0433 -0.5416 0.2742 C.3 1 UNL1 -0.3403 25 C -4.0110 1.9563 -0.1643 C.3 1 UNL1 -0.3057 26 C -0.5656 -1.9547 -0.6455 C.3 1 UNL1 -0.2845 27 C 1.9345 1.6216 -0.7925 C.3 1 UNL1 -0.2980 28 C 2.5317 -2.0702 -0.3668 C.3 1 UNL1 -0.2806 29 C 3.9867 -1.5927 -0.5751 C.3 1 UNL1 -0.2789 30 C -7.0227 -0.0014 -0.2343 C.2 1 UNL1 0.6192 31 O -6.0176 0.8203 0.1515 O.3 1 UNL1 -0.4757 32 C 10.1083 -0.1795 0.7056 C.3 1 UNL1 -0.0602 33 C -2.0186 -1.7702 -0.3722 C.2 1 UNL1 -0.1925 34 C -2.5782 -0.6012 -0.0382 C.2 1 UNL1 -0.0186 35 H 0.3048 -0.8270 0.9938 H 1 UNL1 0.1428 36 H -0.5633 0.4780 -1.6662 H 1 UNL1 0.1396 37 H 1.6041 -0.7581 -1.8055 H 1 UNL1 0.1369 38 H 3.9591 0.1818 -1.8573 H 1 UNL1 0.1326 39 H -1.2007 1.9470 1.8096 H 1 UNL1 0.1434 40 H -2.6575 1.0014 2.1048 H 1 UNL1 0.1485 41 H -1.0817 0.2081 2.1265 H 1 UNL1 0.1486 42 H -2.0316 2.7976 -0.3885 H 1 UNL1 0.1416 43 H -2.4949 1.6926 -1.6894 H 1 UNL1 0.1435 44 H 0.0367 2.6650 -0.7931 H 1 UNL1 0.1316 45 H 0.5017 2.0170 0.7810 H 1 UNL1 0.1425 46 H -2.6135 -2.6769 -0.4724 H 1 UNL1 0.1470 47 H -4.1866 -0.4450 1.3717 H 1 UNL1 0.1625 48 H -4.5589 -1.4855 -0.0043 H 1 UNL1 0.1651 49 H -4.5137 2.7800 -0.7042 H 1 UNL1 0.1463 50 H -4.0900 2.2147 0.9092 H 1 UNL1 0.1559 51 H -0.4103 -2.0765 -1.7387 H 1 UNL1 0.1500 52 H -0.2033 -2.8975 -0.1879 H 1 UNL1 0.1445 53 H 2.5173 2.5187 -0.5186 H 1 UNL1 0.1382 54 H 1.9585 1.5734 -1.8961 H 1 UNL1 0.1366 55 H -4.8448 0.4340 -1.5274 H 1 UNL1 0.1415 56 H 2.3668 -2.4090 0.6681 H 1 UNL1 0.1373 57 H 2.2837 -2.9212 -1.0169 H 1 UNL1 0.1318 58 H 3.0961 -0.4303 1.7743 H 1 UNL1 0.1471 59 H 3.1791 1.3353 1.6581 H 1 UNL1 0.1426 60 H 1.6172 0.5283 1.7796 H 1 UNL1 0.1472 61 H 4.4370 -2.0788 -1.4532 H 1 UNL1 0.1304 62 H 4.6078 -1.8662 0.2923 H 1 UNL1 0.1374 63 H 5.1671 0.4230 0.9701 H 1 UNL1 0.1369 64 H -8.5596 1.4005 0.2895 H 1 UNL1 0.1757 65 H -8.0483 0.3583 1.6189 H 1 UNL1 0.1765 66 H 6.4027 -1.0141 -0.8845 H 1 UNL1 0.1389 67 H 6.6685 0.5117 -1.7190 H 1 UNL1 0.1382 68 H 4.9938 2.4074 -1.3940 H 1 UNL1 0.1426 69 H 4.3256 2.6192 0.2316 H 1 UNL1 0.1424 70 H 6.0710 2.6236 -0.0105 H 1 UNL1 0.1437 71 H -9.6072 -0.5986 -0.8912 H 1 UNL1 0.1535 72 H -9.0695 -1.6610 0.4033 H 1 UNL1 0.1525 73 H 7.8773 1.4421 0.2552 H 1 UNL1 0.1344 74 H 7.4149 0.0566 1.2461 H 1 UNL1 0.1371 75 H -10.4389 -0.3262 2.0830 H 1 UNL1 0.1338 76 H -10.9692 0.7570 0.7915 H 1 UNL1 0.1338 77 H 8.7067 -1.4778 -0.3421 H 1 UNL1 0.1389 78 H 9.1995 -0.0620 -1.2715 H 1 UNL1 0.1357 79 H -12.0463 -1.2017 -0.4102 H 1 UNL1 0.1450 80 H -11.5149 -2.2857 0.8800 H 1 UNL1 0.1448 81 H -12.6943 -1.0157 1.2226 H 1 UNL1 0.1390 82 H 10.2108 0.9131 0.9096 H 1 UNL1 0.1279 83 H 10.7245 -0.7499 2.7208 H 1 UNL1 0.1398 84 H 8.9779 -0.5664 2.5378 H 1 UNL1 0.1428 85 H 9.7883 -1.9926 1.8832 H 1 UNL1 0.1440 86 H 11.6187 -0.1347 -0.8738 H 1 UNL1 0.1410 87 H 12.2599 -0.5567 0.7167 H 1 UNL1 0.1423 88 H 11.3337 -1.7456 -0.2034 H 1 UNL1 0.1441 @BOND 1 54 27 1 2 38 7 1 3 37 4 1 4 51 26 1 5 67 10 1 6 43 22 1 7 36 2 1 8 55 5 1 9 61 29 1 10 68 17 1 11 78 14 1 12 21 30 2 13 57 28 1 14 71 11 1 15 66 10 1 16 86 20 1 17 44 23 1 18 27 53 1 19 27 23 1 20 27 6 1 21 7 29 1 22 7 6 1 23 7 8 1 24 10 8 1 25 10 12 1 26 49 25 1 27 4 28 1 28 4 6 1 29 4 3 1 30 26 33 1 31 26 52 1 32 26 3 1 33 22 42 1 34 22 25 1 35 22 1 1 36 29 28 1 37 29 62 1 38 2 23 1 39 2 3 1 40 2 1 1 41 46 33 1 42 5 25 1 43 5 31 1 44 5 24 1 45 79 18 1 46 33 34 2 47 28 56 1 48 77 14 1 49 17 8 1 50 17 70 1 51 17 69 1 52 23 45 1 53 14 12 1 54 14 32 1 55 30 31 1 56 30 9 1 57 88 20 1 58 6 16 1 59 25 50 1 60 8 63 1 61 3 35 1 62 34 1 1 63 34 24 1 64 48 24 1 65 20 32 1 66 20 87 1 67 1 15 1 68 11 72 1 69 11 9 1 70 11 13 1 71 12 73 1 72 12 74 1 73 24 47 1 74 64 9 1 75 9 65 1 76 18 80 1 77 18 13 1 78 18 81 1 79 32 82 1 80 32 19 1 81 76 13 1 82 13 75 1 83 16 59 1 84 16 58 1 85 16 60 1 86 15 39 1 87 15 40 1 88 15 41 1 89 85 19 1 90 19 84 1 91 19 83 1