@MOLECULE ilekudinol b 77 81 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 2.8515 0.0438 -0.4781 C.3 1 UNL1 0.0849 2 C -0.9098 -0.3348 0.7160 C.3 1 UNL1 0.0531 3 C 0.4990 -0.9259 0.2754 C.3 1 UNL1 0.0776 4 C -3.0440 0.5489 -0.5178 C.3 1 UNL1 -0.1406 5 C -3.7768 -0.7267 -0.0464 C.3 1 UNL1 -0.0073 6 C 1.3195 0.2614 -0.3041 C.3 1 UNL1 -0.1444 7 C 3.4118 -0.5518 0.8484 C.3 1 UNL1 -0.1492 8 C 5.5715 0.6516 0.5842 C.3 1 UNL1 0.0639 9 C -3.4794 1.7963 0.2970 C.3 1 UNL1 -0.0939 10 C 5.0300 1.3713 -0.6757 C.3 1 UNL1 0.1519 11 C -5.0147 1.9673 0.2277 C.3 1 UNL1 -0.0913 12 C 3.2251 -0.8318 -1.6770 C.3 1 UNL1 -0.4666 13 C -0.7550 0.7315 1.8242 C.3 1 UNL1 -0.4603 14 C 0.2775 -2.0346 -0.7678 C.3 1 UNL1 -0.4737 15 C -2.7783 3.0454 -0.2479 C.3 1 UNL1 -0.4583 16 C -5.4800 3.1721 1.0546 C.3 1 UNL1 -0.4563 17 H 7.4067 0.0307 1.0286 H 1 UNL1 0.3228 18 H 6.4277 2.7596 -0.5416 H 1 UNL1 0.3310 19 O -3.1617 -1.7239 -2.2107 O.2 1 UNL1 -0.5153 20 C 3.5010 1.4397 -0.6690 C.3 1 UNL1 -0.3429 21 C -1.7779 -1.4814 1.2824 C.3 1 UNL1 -0.2979 22 C 1.2173 -1.5436 1.4938 C.3 1 UNL1 -0.3002 23 C 0.6604 0.7325 -1.6106 C.3 1 UNL1 -0.2762 24 C -3.2712 -1.1546 1.3352 C.3 1 UNL1 -0.2708 25 C 2.6874 -1.8543 1.2007 C.3 1 UNL1 -0.2665 26 C -5.3045 -0.5220 -0.0572 C.3 1 UNL1 -0.2876 27 C -5.7088 0.7027 0.7618 C.3 1 UNL1 -0.2793 28 O 6.9632 0.5585 0.3365 O.3 1 UNL1 -0.5699 29 O -3.7894 -3.0525 -0.5480 O.3 1 UNL1 -0.5680 30 O 5.4528 2.7226 -0.6425 O.3 1 UNL1 -0.5689 31 C -3.5136 -1.8225 -1.0651 C.2 1 UNL1 0.6257 32 C 4.9046 -0.6880 0.7465 C.2 1 UNL1 -0.0236 33 H -3.6542 -3.7865 -1.1945 H 1 UNL1 0.3491 34 C -0.8212 0.8412 -1.4874 C.2 1 UNL1 -0.1860 35 C -1.5471 0.3526 -0.4708 C.2 1 UNL1 -0.0404 36 C 5.5850 -1.8323 0.7818 C.2 1 UNL1 -0.3569 37 H 3.1926 0.1842 1.6693 H 1 UNL1 0.1485 38 H -3.3499 0.7321 -1.5847 H 1 UNL1 0.1618 39 H 1.2270 1.0977 0.4395 H 1 UNL1 0.1422 40 H -1.2977 1.3427 -2.3304 H 1 UNL1 0.1471 41 H 3.1589 1.9007 -1.6155 H 1 UNL1 0.1615 42 H 3.1733 2.1382 0.1256 H 1 UNL1 0.1587 43 H 5.4372 1.2856 1.4920 H 1 UNL1 0.1404 44 H -3.1860 1.6550 1.3631 H 1 UNL1 0.1383 45 H 5.4380 0.9046 -1.5989 H 1 UNL1 0.1359 46 H -1.6437 -2.4030 0.6818 H 1 UNL1 0.1541 47 H -1.4227 -1.7411 2.2980 H 1 UNL1 0.1415 48 H 1.1590 -0.8615 2.3638 H 1 UNL1 0.1385 49 H 0.6980 -2.4679 1.8075 H 1 UNL1 0.1374 50 H 1.0862 1.7093 -1.9190 H 1 UNL1 0.1436 51 H 0.8967 0.0286 -2.4389 H 1 UNL1 0.1587 52 H -3.4688 -0.3546 2.0730 H 1 UNL1 0.1460 53 H -3.8344 -2.0404 1.6926 H 1 UNL1 0.1544 54 H 2.7756 -2.5901 0.3810 H 1 UNL1 0.1468 55 H 3.1548 -2.3258 2.0855 H 1 UNL1 0.1345 56 H -5.6618 -0.4042 -1.1006 H 1 UNL1 0.1495 57 H -5.8068 -1.4279 0.3360 H 1 UNL1 0.1520 58 H 5.1279 -2.8024 0.8932 H 1 UNL1 0.1529 59 H 6.6568 -1.9010 0.6809 H 1 UNL1 0.1486 60 H -5.3105 2.1231 -0.8367 H 1 UNL1 0.1369 61 H -5.4621 0.5543 1.8293 H 1 UNL1 0.1397 62 H -6.8071 0.8308 0.7248 H 1 UNL1 0.1378 63 H 2.9909 -0.3405 -2.6271 H 1 UNL1 0.1480 64 H 4.2971 -1.0659 -1.6863 H 1 UNL1 0.1536 65 H 2.6963 -1.7938 -1.6608 H 1 UNL1 0.1539 66 H -1.7266 0.9786 2.2674 H 1 UNL1 0.1470 67 H -0.1098 0.3893 2.6388 H 1 UNL1 0.1441 68 H -0.3379 1.6655 1.4309 H 1 UNL1 0.1502 69 H -0.4669 -1.7422 -1.5212 H 1 UNL1 0.1667 70 H 1.2022 -2.2739 -1.3050 H 1 UNL1 0.1508 71 H -0.0701 -2.9661 -0.3110 H 1 UNL1 0.1384 72 H -3.0774 3.2599 -1.2788 H 1 UNL1 0.1455 73 H -3.0057 3.9287 0.3570 H 1 UNL1 0.1415 74 H -1.6871 2.9251 -0.2389 H 1 UNL1 0.1565 75 H -5.1299 4.1161 0.6228 H 1 UNL1 0.1454 76 H -6.5732 3.2261 1.0969 H 1 UNL1 0.1409 77 H -5.1111 3.1222 2.0841 H 1 UNL1 0.1426 @BOND 1 63 12 1 2 51 23 1 3 40 34 1 4 19 31 2 5 50 23 1 6 64 12 1 7 12 65 1 8 12 1 1 9 41 20 1 10 23 34 1 11 23 6 1 12 45 10 1 13 38 4 1 14 69 14 1 15 34 35 2 16 70 14 1 17 72 15 1 18 33 29 1 19 56 26 1 20 31 29 1 21 31 5 1 22 60 11 1 23 14 71 1 24 14 3 1 25 10 20 1 26 10 30 1 27 10 8 1 28 20 1 1 29 20 42 1 30 30 18 1 31 4 35 1 32 4 5 1 33 4 9 1 34 1 6 1 35 1 7 1 36 35 2 1 37 6 3 1 38 6 39 1 39 15 74 1 40 15 9 1 41 15 73 1 42 26 5 1 43 26 57 1 44 26 27 1 45 5 24 1 46 11 9 1 47 11 27 1 48 11 16 1 49 3 2 1 50 3 22 1 51 9 44 1 52 28 8 1 53 28 17 1 54 54 25 1 55 8 32 1 56 8 43 1 57 75 16 1 58 59 36 1 59 46 21 1 60 2 21 1 61 2 13 1 62 62 27 1 63 32 36 2 64 32 7 1 65 27 61 1 66 36 58 1 67 7 25 1 68 7 37 1 69 16 76 1 70 16 77 1 71 25 22 1 72 25 55 1 73 21 24 1 74 21 47 1 75 24 53 1 76 24 52 1 77 68 13 1 78 22 49 1 79 22 48 1 80 13 66 1 81 13 67 1