@MOLECULE dendronobiloside a 87 90 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 0.1149 0.5170 0.4079 C.3 1 UNL1 -0.1332 2 C -0.9294 1.6184 0.7303 C.3 1 UNL1 0.0771 3 C 1.5561 1.0414 0.3008 C.3 1 UNL1 -0.1551 4 C -2.1598 0.7973 1.2274 C.3 1 UNL1 -0.1529 5 C 1.9600 1.8922 1.5238 C.3 1 UNL1 -0.1177 6 C 4.5158 -0.5754 -1.0875 C.3 1 UNL1 0.2737 7 C -5.1098 -0.8156 -0.1595 C.3 1 UNL1 0.2691 8 C 5.6817 0.2836 -1.6309 C.3 1 UNL1 0.0298 9 C -6.0695 -1.6346 0.7331 C.3 1 UNL1 0.0308 10 C 6.9482 -0.5680 -1.8055 C.3 1 UNL1 0.0691 11 C -7.3891 -1.8981 -0.0084 C.3 1 UNL1 0.0689 12 C 5.9822 -2.1679 -0.1069 C.3 1 UNL1 0.0508 13 C 7.2402 -1.3854 -0.5322 C.3 1 UNL1 0.0731 14 C -6.8935 0.1496 -1.4042 C.3 1 UNL1 0.0478 15 C -7.9651 -0.5859 -0.5743 C.3 1 UNL1 0.0718 16 C 2.4919 -0.1600 0.0924 C.3 1 UNL1 -0.0323 17 C -3.0624 0.3528 0.0717 C.3 1 UNL1 -0.0371 18 C 6.1639 -2.8241 1.2683 C.3 1 UNL1 -0.0135 19 C -7.3594 1.5624 -1.7834 C.3 1 UNL1 -0.0127 20 C -1.2328 2.4782 -0.4967 C.3 1 UNL1 -0.4699 21 C 3.6283 3.4208 0.3036 C.3 1 UNL1 -0.4469 22 C 3.8716 2.9930 2.7662 C.3 1 UNL1 -0.4544 23 H 4.5411 1.2588 -2.9180 H 1 UNL1 0.3361 24 H -4.6613 -2.8402 1.4196 H 1 UNL1 0.3352 25 H 7.9339 0.8992 -2.6882 H 1 UNL1 0.3385 26 H -8.0338 -3.1306 1.3935 H 1 UNL1 0.3389 27 H 8.9986 -1.9569 -1.2148 H 1 UNL1 0.3385 28 H -9.6614 -1.4616 -1.0610 H 1 UNL1 0.3381 29 H 4.2423 -3.2132 1.4614 H 1 UNL1 0.3190 30 H -5.5586 2.1502 -2.3239 H 1 UNL1 0.3187 31 C -0.0911 -0.5518 1.5012 C.3 1 UNL1 -0.2798 32 C -0.4556 2.5181 1.8902 C.3 1 UNL1 -0.2920 33 C -1.5589 -0.4278 1.9520 C.3 1 UNL1 -0.2688 34 C 0.9611 3.0525 1.6660 C.3 1 UNL1 -0.2744 35 O 5.3623 0.7192 -2.9360 O.3 1 UNL1 -0.5588 36 O -5.5170 -2.9176 0.9432 O.3 1 UNL1 -0.5584 37 O 8.0758 0.2730 -1.9439 O.3 1 UNL1 -0.5633 38 O -8.3707 -2.3478 0.9032 O.3 1 UNL1 -0.5626 39 O 8.2027 -2.3770 -0.8153 O.3 1 UNL1 -0.5504 40 O -8.9961 -0.8772 -1.4922 O.3 1 UNL1 -0.5485 41 O 5.0903 -3.7024 1.5234 O.3 1 UNL1 -0.5378 42 O -6.4603 2.1304 -2.7094 O.3 1 UNL1 -0.5374 43 O 3.5478 0.3634 -0.7171 O.3 1 UNL1 -0.4320 44 O -4.0870 -0.4200 0.7069 O.3 1 UNL1 -0.4199 45 C 3.4206 2.3970 1.4249 C.3 1 UNL1 -0.0812 46 O 4.9208 -1.2495 0.0949 O.3 1 UNL1 -0.4761 47 O -5.7542 0.3764 -0.5919 O.3 1 UNL1 -0.4727 48 H -0.1544 0.0658 -0.5785 H 1 UNL1 0.1330 49 H 1.6206 1.6937 -0.6084 H 1 UNL1 0.1579 50 H -2.7731 1.4012 1.9315 H 1 UNL1 0.1492 51 H 0.1299 -1.5606 1.1218 H 1 UNL1 0.1315 52 H 0.5909 -0.3839 2.3515 H 1 UNL1 0.1403 53 H 1.8889 1.2544 2.4389 H 1 UNL1 0.1344 54 H -1.1601 3.3601 2.0205 H 1 UNL1 0.1371 55 H -0.4830 1.9486 2.8397 H 1 UNL1 0.1438 56 H -1.6246 -0.3004 3.0450 H 1 UNL1 0.1357 57 H -2.1266 -1.3446 1.7253 H 1 UNL1 0.1425 58 H 1.2532 3.7007 2.5132 H 1 UNL1 0.1370 59 H 0.9915 3.6979 0.7694 H 1 UNL1 0.1397 60 H -1.4620 1.8776 -1.3823 H 1 UNL1 0.1422 61 H -2.0778 3.1514 -0.3131 H 1 UNL1 0.1498 62 H -0.3701 3.1051 -0.7576 H 1 UNL1 0.1553 63 H 2.9090 -0.5380 1.0412 H 1 UNL1 0.1377 64 H 2.0073 -0.9859 -0.4557 H 1 UNL1 0.1198 65 H -3.5274 1.2115 -0.4427 H 1 UNL1 0.1355 66 H -2.5369 -0.2902 -0.6538 H 1 UNL1 0.1209 67 H 4.0739 1.5116 1.2079 H 1 UNL1 0.1500 68 H 4.1020 -1.3044 -1.8126 H 1 UNL1 0.1246 69 H -4.7172 -1.3692 -1.0357 H 1 UNL1 0.1229 70 H 5.8638 1.1702 -0.9817 H 1 UNL1 0.1619 71 H -6.2345 -1.1376 1.7150 H 1 UNL1 0.1611 72 H 6.8834 -1.2153 -2.7102 H 1 UNL1 0.1528 73 H -7.2665 -2.6758 -0.7970 H 1 UNL1 0.1534 74 H 5.6922 -2.9230 -0.8711 H 1 UNL1 0.1509 75 H 7.6283 -0.7298 0.2792 H 1 UNL1 0.1515 76 H -6.6061 -0.4314 -2.3084 H 1 UNL1 0.1513 77 H -8.3790 0.0489 0.2410 H 1 UNL1 0.1507 78 H 3.0793 4.3487 0.4906 H 1 UNL1 0.1415 79 H 4.6879 3.6811 0.2049 H 1 UNL1 0.1403 80 H 3.2978 3.0198 -0.6610 H 1 UNL1 0.1426 81 H 3.7225 2.2861 3.5886 H 1 UNL1 0.1397 82 H 4.9363 3.2494 2.7406 H 1 UNL1 0.1428 83 H 3.3224 3.9083 3.0091 H 1 UNL1 0.1422 84 H 7.0561 -3.4816 1.2812 H 1 UNL1 0.1639 85 H 6.2242 -2.0769 2.0797 H 1 UNL1 0.1321 86 H -8.3232 1.5303 -2.3301 H 1 UNL1 0.1644 87 H -7.4397 2.2220 -0.9007 H 1 UNL1 0.1309 @BOND 1 35 23 1 2 35 8 1 3 72 10 1 4 42 30 1 5 42 19 1 6 25 37 1 7 86 19 1 8 76 14 1 9 37 10 1 10 68 6 1 11 10 8 1 12 10 13 1 13 19 14 1 14 19 87 1 15 8 6 1 16 8 70 1 17 40 28 1 18 40 15 1 19 14 47 1 20 14 15 1 21 60 20 1 22 27 39 1 23 6 43 1 24 6 46 1 25 69 7 1 26 74 12 1 27 39 13 1 28 73 11 1 29 62 20 1 30 43 16 1 31 80 21 1 32 66 17 1 33 49 3 1 34 47 7 1 35 48 1 1 36 15 11 1 37 15 77 1 38 13 12 1 39 13 75 1 40 20 61 1 41 20 2 1 42 64 16 1 43 65 17 1 44 7 44 1 45 7 9 1 46 12 46 1 47 12 18 1 48 11 9 1 49 11 38 1 50 17 44 1 51 17 4 1 52 16 3 1 53 16 63 1 54 79 21 1 55 3 1 1 56 3 5 1 57 21 78 1 58 21 45 1 59 1 2 1 60 1 31 1 61 2 4 1 62 2 32 1 63 9 36 1 64 9 71 1 65 59 34 1 66 38 26 1 67 36 24 1 68 51 31 1 69 67 45 1 70 4 50 1 71 4 33 1 72 18 84 1 73 18 41 1 74 18 85 1 75 45 5 1 76 45 22 1 77 29 41 1 78 31 33 1 79 31 52 1 80 5 34 1 81 5 53 1 82 34 32 1 83 34 58 1 84 57 33 1 85 32 54 1 86 32 55 1 87 33 56 1 88 82 22 1 89 22 83 1 90 22 81 1