@MOLECULE gentiopicroside 45 47 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1254 -0.7933 0.0984 O.3 1 UNL1111111111 -0.4822 2 O -0.0862 -0.0195 -0.3904 O.3 1 UNL1111111111 -0.4178 3 O -3.5194 2.7021 -1.3436 O.3 1 UNL1111111111 -0.5553 4 O -1.1339 2.6087 0.4903 O.3 1 UNL1111111111 -0.5455 5 O -5.4013 0.7350 -0.2336 O.3 1 UNL1111111111 -0.5397 6 O 0.9935 -1.0285 1.3689 O.2 1 UNL1111111111 -0.3825 7 O -3.9432 -2.7420 1.3841 O.3 1 UNL1111111111 -0.5361 8 O 4.9120 1.4104 0.0277 O.3 1 UNL1111111111 -0.3993 9 O 4.4559 1.1950 2.1453 O.2 1 UNL1111111111 -0.4744 10 C -3.2537 1.8206 -0.2707 C.3 1 UNL1111111111 0.0450 11 C -1.7280 1.6175 -0.3226 C.3 1 UNL1111111111 0.0633 12 C -4.0350 0.5123 -0.4695 C.3 1 UNL1111111111 0.0380 13 C -3.4710 -0.5680 0.4678 C.3 1 UNL1111111111 0.0280 14 C -1.2509 0.3012 0.3330 C.3 1 UNL1111111111 0.3074 15 C 0.5766 -1.1894 0.0125 C.3 1 UNL1111111111 0.3231 16 C 1.7396 -1.3204 -0.9885 C.3 1 UNL1111111111 -0.1989 17 C -4.1479 -1.9285 0.2517 C.3 1 UNL1111111111 -0.0164 18 C 2.7693 -0.2589 -0.7199 C.2 1 UNL1111111111 0.0717 19 C 2.9411 0.1265 0.6670 C.2 1 UNL1111111111 -0.3651 20 C 2.3524 -2.6820 -0.8409 C.2 1 UNL1111111111 -0.1278 21 C 2.0696 -0.2686 1.6209 C.2 1 UNL1111111111 0.2529 22 C 3.5157 0.3051 -1.6779 C.2 1 UNL1111111111 -0.2552 23 C 4.5106 1.3558 -1.3358 C.3 1 UNL1111111111 -0.0126 24 C 4.1078 0.9349 1.0184 C.2 1 UNL1111111111 0.6355 25 C 2.1961 -3.6443 -1.7475 C.2 1 UNL1111111111 -0.3068 26 H -3.5501 2.3381 0.6719 H 1 UNL1111111111 0.1460 27 H -1.3503 1.7040 -1.3700 H 1 UNL1111111111 0.1700 28 H -4.0180 0.1875 -1.5375 H 1 UNL1111111111 0.1772 29 H -1.0458 0.3846 1.4209 H 1 UNL1111111111 0.1504 30 H -3.5223 -0.2674 1.5381 H 1 UNL1111111111 0.1428 31 H -0.1010 -2.0657 0.0842 H 1 UNL1111111111 0.1576 32 H 1.3147 -1.1816 -2.0201 H 1 UNL1111111111 0.1828 33 H -3.7624 -2.4401 -0.6495 H 1 UNL1111111111 0.1380 34 H -5.2499 -1.8328 0.1893 H 1 UNL1111111111 0.1615 35 H -4.4848 2.7268 -1.5286 H 1 UNL1111111111 0.3353 36 H -1.1694 3.4813 0.0402 H 1 UNL1111111111 0.3362 37 H -5.5831 0.9340 0.7090 H 1 UNL1111111111 0.3196 38 H 2.9411 -2.8216 0.0673 H 1 UNL1111111111 0.1617 39 H 2.1246 -0.0759 2.6950 H 1 UNL1111111111 0.1867 40 H 3.4355 0.0480 -2.7285 H 1 UNL1111111111 0.1641 41 H -2.9819 -2.8757 1.5294 H 1 UNL1111111111 0.3211 42 H 5.4832 1.2047 -1.8517 H 1 UNL1111111111 0.1540 43 H 4.1215 2.3710 -1.5690 H 1 UNL1111111111 0.1469 44 H 2.6348 -4.6269 -1.6485 H 1 UNL1111111111 0.1526 45 H 1.6264 -3.5353 -2.6575 H 1 UNL1111111111 0.1464 @BOND 1 1 13 1 2 1 14 1 3 2 14 1 4 2 15 1 5 3 10 1 6 3 35 1 7 4 11 1 8 4 36 1 9 5 12 1 10 5 37 1 11 6 15 1 12 6 21 1 13 7 17 1 14 7 41 1 15 8 23 1 16 8 24 1 17 9 24 2 18 10 11 1 19 10 12 1 20 10 26 1 21 11 14 1 22 11 27 1 23 12 13 1 24 12 28 1 25 13 17 1 26 13 30 1 27 14 29 1 28 15 16 1 29 15 31 1 30 16 18 1 31 16 20 1 32 16 32 1 33 17 33 1 34 17 34 1 35 18 19 1 36 18 22 2 37 19 21 2 38 19 24 1 39 20 25 2 40 20 38 1 41 21 39 1 42 22 23 1 43 22 40 1 44 23 42 1 45 23 43 1 46 25 44 1 47 25 45 1