@MOLECULE 2-[(1r,3r,7r)-6,8-dimethyl-10-oxotricyclo[4.4.0.0~2,7~]dec-8-en-3-yl]-2-propanyl 6-o-[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydro-2-furanyl]-beta-d-glucopyranoside 77 81 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.8128 -0.4950 0.5624 O.3 1 UNL11 -0.4330 2 O 1.2940 3.9266 0.3245 O.2 1 UNL11 -0.4947 3 O -1.0374 -1.7105 1.1116 O.3 1 UNL11 -0.4506 4 O -3.8126 -2.8708 -0.8320 O.3 1 UNL11 -0.5429 5 O -1.4257 -3.6785 -2.4703 O.3 1 UNL11 -0.5556 6 O 0.6398 -4.4307 -0.5141 O.3 1 UNL11 -0.5519 7 O 1.6159 -1.3836 0.7253 O.3 1 UNL11 -0.4359 8 O 3.8544 -1.7207 1.1477 O.3 1 UNL11 -0.4278 9 O 3.5872 -0.6714 -1.9512 O.3 1 UNL11 -0.5373 10 O 5.3442 0.5367 -0.5174 O.3 1 UNL11 -0.5744 11 O 4.6036 2.3909 1.4269 O.3 1 UNL11 -0.5697 12 C -1.9587 3.2111 -0.9978 C.3 1 UNL11 0.0982 13 C -1.4300 1.7647 0.5079 C.3 1 UNL11 -0.0750 14 C -1.6217 1.6615 -1.0586 C.3 1 UNL11 -0.1971 15 C -1.0012 3.2581 0.2573 C.3 1 UNL11 -0.2877 16 C -2.7607 1.7156 1.2617 C.3 1 UNL11 -0.1584 17 C -3.4078 3.4117 -0.5356 C.3 1 UNL11 -0.2971 18 C -3.8882 2.2544 0.3587 C.3 1 UNL11 -0.2715 19 C -0.2713 1.4568 -1.6695 C.2 1 UNL11 0.1744 20 C -1.6324 4.0837 -2.1822 C.3 1 UNL11 -0.4796 21 C -3.0436 0.2649 1.7493 C.3 1 UNL11 0.3142 22 C 0.4455 3.2344 -0.1860 C.2 1 UNL11 0.5011 23 C 0.7346 2.2527 -1.2509 C.2 1 UNL11 -0.4102 24 C -0.1140 0.3824 -2.6771 C.3 1 UNL11 -0.4722 25 C -2.1124 -0.0891 2.9074 C.3 1 UNL11 -0.5033 26 C -4.5029 0.0347 2.1555 C.3 1 UNL11 -0.5009 27 C -2.3859 -1.8179 0.6789 C.3 1 UNL11 0.3113 28 C -2.4973 -2.3551 -0.7710 C.3 1 UNL11 0.0316 29 C -1.5099 -3.4914 -1.0749 C.3 1 UNL11 0.0277 30 C -0.2299 -2.8575 0.9905 C.3 1 UNL11 0.0687 31 C -0.1124 -3.2350 -0.4970 C.3 1 UNL11 0.0530 32 C 1.1236 -2.4050 1.5689 C.3 1 UNL11 -0.0277 33 C 2.8749 -1.6321 0.1436 C.3 1 UNL11 0.2577 34 C 3.1304 -0.3388 -0.6756 C.3 1 UNL11 0.0621 35 C 4.1384 0.4568 0.2048 C.3 1 UNL11 0.1915 36 C 4.3508 -0.4215 1.4568 C.3 1 UNL11 -0.0719 37 C 3.6296 1.8633 0.5382 C.3 1 UNL11 -0.0595 38 H -0.6696 1.0947 0.9275 H 1 UNL11 0.1656 39 H -2.4069 0.9956 -1.4144 H 1 UNL11 0.1625 40 H -1.2206 3.9942 1.0278 H 1 UNL11 0.1645 41 H -2.6832 2.3662 2.1660 H 1 UNL11 0.1487 42 H -3.4897 4.3731 0.0050 H 1 UNL11 0.1452 43 H -4.0782 3.4992 -1.4104 H 1 UNL11 0.1430 44 H -4.2701 1.4328 -0.2808 H 1 UNL11 0.1528 45 H -4.7452 2.5828 0.9721 H 1 UNL11 0.1354 46 H -2.2606 3.8372 -3.0472 H 1 UNL11 0.1529 47 H -1.7896 5.1452 -1.9486 H 1 UNL11 0.1568 48 H -0.5883 3.9852 -2.5086 H 1 UNL11 0.1638 49 H 1.7398 2.2297 -1.6486 H 1 UNL11 0.1793 50 H -0.2615 -0.6044 -2.2096 H 1 UNL11 0.1621 51 H 0.8889 0.3714 -3.1364 H 1 UNL11 0.1793 52 H -0.8464 0.4769 -3.4919 H 1 UNL11 0.1626 53 H -2.2629 -1.1156 3.2585 H 1 UNL11 0.1565 54 H -1.0539 -0.0124 2.6129 H 1 UNL11 0.1806 55 H -2.2697 0.5770 3.7617 H 1 UNL11 0.1509 56 H -4.6349 -0.9406 2.6363 H 1 UNL11 0.1524 57 H -5.1619 0.0389 1.2773 H 1 UNL11 0.1653 58 H -4.8531 0.8033 2.8497 H 1 UNL11 0.1522 59 H -2.9702 -2.4003 1.4161 H 1 UNL11 0.1286 60 H -2.4060 -1.5196 -1.5023 H 1 UNL11 0.1488 61 H -1.9168 -4.4756 -0.7321 H 1 UNL11 0.1750 62 H -0.6583 -3.6928 1.5861 H 1 UNL11 0.1322 63 H 0.4451 -2.4611 -1.0720 H 1 UNL11 0.1532 64 H -3.9676 -3.2835 -1.7104 H 1 UNL11 0.3288 65 H 0.9929 -1.9183 2.5543 H 1 UNL11 0.1451 66 H 1.8188 -3.2578 1.6606 H 1 UNL11 0.1479 67 H -0.9885 -2.9210 -2.9110 H 1 UNL11 0.3174 68 H 0.5524 -4.8699 -1.3891 H 1 UNL11 0.3327 69 H 2.9099 -2.5902 -0.4025 H 1 UNL11 0.1503 70 H 2.1833 0.2174 -0.8672 H 1 UNL11 0.1738 71 H 5.4156 -0.5763 1.6940 H 1 UNL11 0.1545 72 H 3.8111 -0.0489 2.3414 H 1 UNL11 0.1452 73 H 3.5780 2.5082 -0.3599 H 1 UNL11 0.1460 74 H 2.6423 1.8487 1.0366 H 1 UNL11 0.1480 75 H 4.5742 -0.7092 -1.9724 H 1 UNL11 0.3485 76 H 5.9070 1.2566 -0.1511 H 1 UNL11 0.3523 77 H 4.3369 3.2931 1.7023 H 1 UNL11 0.3337 @BOND 1 1 21 1 2 1 27 1 3 2 22 2 4 3 27 1 5 3 30 1 6 4 28 1 7 4 64 1 8 5 29 1 9 5 67 1 10 6 31 1 11 6 68 1 12 7 32 1 13 7 33 1 14 8 33 1 15 8 36 1 16 9 34 1 17 9 75 1 18 10 76 1 19 11 37 1 20 11 77 1 21 12 14 1 22 12 17 1 23 12 20 1 24 13 14 1 25 13 15 1 26 13 38 1 27 14 19 1 28 14 39 1 29 15 12 1 30 15 22 1 31 15 40 1 32 16 13 1 33 16 18 1 34 16 21 1 35 16 41 1 36 17 18 1 37 17 42 1 38 17 43 1 39 18 44 1 40 18 45 1 41 19 23 2 42 19 24 1 43 20 46 1 44 20 47 1 45 20 48 1 46 21 25 1 47 21 26 1 48 22 23 1 49 23 49 1 50 24 50 1 51 24 51 1 52 24 52 1 53 25 53 1 54 25 54 1 55 25 55 1 56 26 56 1 57 26 57 1 58 26 58 1 59 27 28 1 60 27 59 1 61 28 29 1 62 28 60 1 63 29 31 1 64 29 61 1 65 30 31 1 66 30 32 1 67 30 62 1 68 31 63 1 69 32 65 1 70 32 66 1 71 33 34 1 72 33 69 1 73 34 35 1 74 34 70 1 75 35 10 1 76 35 36 1 77 35 37 1 78 36 71 1 79 36 72 1 80 37 73 1 81 37 74 1