@MOLECULE xanthocerasic acid 80 83 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.2370 0.9611 -0.9259 C.3 1 UNL1 0.0452 2 C 1.0575 -0.1870 -0.2487 C.3 1 UNL1 0.0645 3 C -3.2846 -0.4951 -0.3629 C.3 1 UNL1 0.0703 4 C -1.7348 -0.4495 -0.1513 C.3 1 UNL1 -0.1384 5 C -3.8536 0.6597 0.5141 C.3 1 UNL1 -0.1319 6 C -5.3801 0.6482 0.7581 C.3 1 UNL1 -0.1033 7 C 2.5043 0.1742 -0.7033 C.3 1 UNL1 -0.1342 8 C 3.6300 -0.4950 0.0997 C.3 1 UNL1 -0.1932 9 C -6.2049 1.2020 -0.4233 C.3 1 UNL1 -0.0091 10 C 6.1272 -0.5737 0.5231 C.3 1 UNL1 -0.2669 11 C 5.0174 -0.0818 -0.4204 C.3 1 UNL1 -0.2666 12 C 0.2014 0.8739 -2.4688 C.3 1 UNL1 -0.4527 13 C 0.9870 -0.1168 1.2884 C.3 1 UNL1 -0.4694 14 C -3.6188 -0.3616 -1.8490 C.3 1 UNL1 -0.4615 15 C -5.6864 1.4854 2.0105 C.3 1 UNL1 -0.4478 16 C 7.7436 1.5178 1.9761 C.3 1 UNL1 -0.4568 17 C 9.4842 1.3408 0.1574 C.3 1 UNL1 -0.4603 18 H -7.9182 0.6293 0.4164 H 1 UNL1 0.3311 19 O 3.4909 -2.6481 -1.0639 O.2 1 UNL1 -0.5179 20 O -6.7638 -0.9629 1.8294 O.2 1 UNL1 -0.4844 21 C 1.0736 2.2100 -0.5586 C.3 1 UNL1 -0.2895 22 C 0.5354 -1.5491 -0.7158 C.3 1 UNL1 -0.3065 23 C -3.3873 2.0222 -0.0310 C.3 1 UNL1 -0.2702 24 C -3.8130 -1.8403 0.1792 C.3 1 UNL1 -0.2852 25 C -0.9950 -1.5629 -0.9166 C.3 1 UNL1 -0.2674 26 C 2.5419 1.7230 -0.5861 C.3 1 UNL1 -0.2678 27 C -5.3369 -1.8920 0.1900 C.3 1 UNL1 -0.3765 28 O 3.4202 -2.5888 1.1586 O.3 1 UNL1 -0.5763 29 O -7.4929 0.6295 -0.4688 O.3 1 UNL1 -0.5588 30 C 3.5094 -1.9865 -0.0599 C.2 1 UNL1 0.6464 31 C 8.1701 0.8764 0.6963 C.2 1 UNL1 0.0561 32 C -5.8978 -0.7693 1.0113 C.2 1 UNL1 0.4944 33 H 3.3556 -3.5721 1.1153 H 1 UNL1 0.3515 34 C 7.4474 -0.0535 0.0582 C.2 1 UNL1 -0.2356 35 C -1.9333 2.0292 -0.3664 C.2 1 UNL1 -0.2263 36 C -1.1902 0.9214 -0.4663 C.2 1 UNL1 -0.0140 37 H -1.5509 -0.6286 0.9454 H 1 UNL1 0.1507 38 H 2.6252 -0.1191 -1.7741 H 1 UNL1 0.1541 39 H -3.3809 0.5327 1.5272 H 1 UNL1 0.1472 40 H 3.5461 -0.2143 1.1813 H 1 UNL1 0.1813 41 H -1.5198 3.0147 -0.5648 H 1 UNL1 0.1451 42 H 0.9064 3.0400 -1.2592 H 1 UNL1 0.1367 43 H 0.7964 2.5885 0.4380 H 1 UNL1 0.1406 44 H 1.0300 -1.8445 -1.6627 H 1 UNL1 0.1540 45 H 0.8214 -2.3335 0.0103 H 1 UNL1 0.1435 46 H -3.9584 2.2956 -0.9435 H 1 UNL1 0.1493 47 H -3.6081 2.8166 0.7116 H 1 UNL1 0.1455 48 H -3.4228 -2.6756 -0.4346 H 1 UNL1 0.1489 49 H -3.4252 -2.0157 1.2019 H 1 UNL1 0.1438 50 H -1.3838 -2.5502 -0.6040 H 1 UNL1 0.1368 51 H -1.2233 -1.4805 -1.9965 H 1 UNL1 0.1414 52 H 3.0709 2.0434 0.3250 H 1 UNL1 0.1372 53 H 3.0876 2.1618 -1.4354 H 1 UNL1 0.1355 54 H -5.7490 -1.8232 -0.8404 H 1 UNL1 0.1803 55 H -5.6922 -2.8685 0.5812 H 1 UNL1 0.1715 56 H 7.7957 -0.4947 -0.8741 H 1 UNL1 0.1484 57 H -6.3111 2.3001 -0.3712 H 1 UNL1 0.1248 58 H -5.7830 0.9212 -1.4083 H 1 UNL1 0.1483 59 H -0.4084 1.6859 -2.8808 H 1 UNL1 0.1442 60 H 1.2013 0.9578 -2.9050 H 1 UNL1 0.1492 61 H -0.2321 -0.0663 -2.8214 H 1 UNL1 0.1521 62 H -0.0421 -0.1387 1.6605 H 1 UNL1 0.1499 63 H 1.5082 -0.9674 1.7460 H 1 UNL1 0.1558 64 H 1.4386 0.8009 1.6780 H 1 UNL1 0.1475 65 H -3.2854 -1.2384 -2.4157 H 1 UNL1 0.1469 66 H -4.6966 -0.2641 -2.0229 H 1 UNL1 0.1493 67 H -3.1267 0.5145 -2.2898 H 1 UNL1 0.1565 68 H -5.3453 2.5199 1.9080 H 1 UNL1 0.1456 69 H -6.7639 1.5060 2.2233 H 1 UNL1 0.1593 70 H -5.2088 1.0614 2.9029 H 1 UNL1 0.1561 71 H 5.9060 -0.2678 1.5645 H 1 UNL1 0.1450 72 H 6.1469 -1.6839 0.5473 H 1 UNL1 0.1488 73 H 5.1812 -0.4750 -1.4433 H 1 UNL1 0.1573 74 H 5.0744 1.0202 -0.5125 H 1 UNL1 0.1527 75 H 7.6984 0.7822 2.7930 H 1 UNL1 0.1579 76 H 8.4262 2.3132 2.3004 H 1 UNL1 0.1489 77 H 6.7447 1.9685 1.8846 H 1 UNL1 0.1568 78 H 9.4797 2.4253 -0.0207 H 1 UNL1 0.1550 79 H 10.2984 1.1282 0.8650 H 1 UNL1 0.1569 80 H 9.7497 0.8591 -0.7927 H 1 UNL1 0.1527 @BOND 1 60 12 1 2 59 12 1 3 61 12 1 4 12 1 1 5 65 14 1 6 67 14 1 7 66 14 1 8 51 25 1 9 14 3 1 10 38 7 1 11 44 22 1 12 73 11 1 13 53 26 1 14 58 9 1 15 42 21 1 16 19 30 2 17 46 23 1 18 1 21 1 19 1 36 1 20 1 2 1 21 25 22 1 22 25 50 1 23 25 4 1 24 56 34 1 25 54 27 1 26 80 17 1 27 22 2 1 28 22 45 1 29 7 26 1 30 7 2 1 31 7 8 1 32 26 21 1 33 26 52 1 34 41 35 1 35 21 43 1 36 74 11 1 37 29 9 1 38 29 18 1 39 36 35 2 40 36 4 1 41 48 24 1 42 9 57 1 43 9 6 1 44 11 8 1 45 11 10 1 46 35 23 1 47 3 4 1 48 3 24 1 49 3 5 1 50 2 13 1 51 4 37 1 52 30 8 1 53 30 28 1 54 23 5 1 55 23 47 1 56 78 17 1 57 34 10 1 58 34 31 2 59 8 40 1 60 17 31 1 61 17 79 1 62 24 27 1 63 24 49 1 64 27 55 1 65 27 32 1 66 5 6 1 67 5 39 1 68 10 72 1 69 10 71 1 70 31 16 1 71 6 32 1 72 6 15 1 73 32 20 2 74 33 28 1 75 13 62 1 76 13 64 1 77 13 63 1 78 77 16 1 79 68 15 1 80 16 76 1 81 16 75 1 82 15 69 1 83 15 70 1