@MOLECULE protoxylocarpin g 86 90 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.2982 -1.8720 0.3945 O.3 1 UNL11 -0.4478 2 O -4.8161 0.8211 2.0259 O.3 1 UNL11 -0.4358 3 O 7.1365 2.2420 0.7631 O.2 1 UNL11 -0.4603 4 O -6.7071 2.0824 0.6453 O.3 1 UNL11 -0.5675 5 O 3.0671 -3.9308 -0.0800 O.2 1 UNL11 -0.5190 6 O -6.7367 -0.8729 -1.3130 O.3 1 UNL11 -0.6003 7 C 1.4988 -0.2953 -1.1588 C.3 1 UNL11 0.0344 8 C 1.8794 0.8767 -0.2174 C.3 1 UNL11 -0.1396 9 C -0.7231 -0.0156 0.2280 C.3 1 UNL11 0.0683 10 C 3.3494 1.3702 -0.3265 C.3 1 UNL11 0.0369 11 C 0.1128 -0.7493 -0.8112 C.2 1 UNL11 -0.0332 12 C 4.2620 0.1249 -0.0957 C.3 1 UNL11 -0.1303 13 C 2.5078 -1.4524 -0.9628 C.3 1 UNL11 0.1173 14 C -2.1849 -0.4620 -0.1515 C.3 1 UNL11 -0.1370 15 C 0.8228 1.9793 -0.3607 C.3 1 UNL11 -0.2732 16 C -0.5577 1.5128 0.1447 C.3 1 UNL11 -0.2951 17 C 3.9591 -0.9890 -1.1017 C.3 1 UNL11 -0.3205 18 C 5.7742 0.4467 -0.0177 C.3 1 UNL11 -0.0094 19 C -1.9823 -1.8273 -0.8711 C.3 1 UNL11 -0.2758 20 C 1.4776 0.0630 -2.6560 C.3 1 UNL11 -0.4538 21 C -3.1681 -0.5701 1.0111 C.3 1 UNL11 -0.1480 22 C -0.5680 -1.7614 -1.3689 C.2 1 UNL11 -0.2053 23 C -0.3306 -0.5389 1.6178 C.3 1 UNL11 -0.4576 24 C 3.6430 2.1416 -1.6146 C.3 1 UNL11 -0.4494 25 C 3.6324 2.3190 0.8184 C.2 1 UNL11 -0.0845 26 C -4.5693 -1.0264 0.5392 C.3 1 UNL11 -0.3203 27 C 6.0205 1.7856 0.6878 C.2 1 UNL11 0.4571 28 C -3.4351 0.7882 1.6882 C.3 1 UNL11 -0.0406 29 C 4.8714 2.4933 1.2848 C.2 1 UNL11 -0.3144 30 C 6.4718 0.4975 -1.3790 C.3 1 UNL11 -0.4510 31 C 6.4675 -0.6125 0.8600 C.3 1 UNL11 -0.4547 32 C -5.5478 0.0013 1.1181 C.3 1 UNL11 0.0784 33 C -6.1423 0.9330 0.0403 C.3 1 UNL11 0.0697 34 C 2.6216 -3.1460 0.7172 C.2 1 UNL11 0.6331 35 C -7.3194 0.2924 -0.7463 C.3 1 UNL11 0.3283 36 C 2.3416 -3.3774 2.1637 C.3 1 UNL11 -0.5114 37 C -7.7690 1.2289 -1.8680 C.3 1 UNL11 -0.5040 38 C -8.4829 -0.1111 0.1559 C.3 1 UNL11 -0.5043 39 H 1.7984 0.4697 0.8337 H 1 UNL11 0.1605 40 H 3.9732 -0.2686 0.9211 H 1 UNL11 0.1549 41 H 2.2825 -2.3047 -1.6418 H 1 UNL11 0.1465 42 H -2.5854 0.2636 -0.8972 H 1 UNL11 0.1411 43 H 1.1246 2.8883 0.1908 H 1 UNL11 0.1348 44 H 0.7459 2.2939 -1.4184 H 1 UNL11 0.1406 45 H -1.3329 1.9373 -0.5224 H 1 UNL11 0.1401 46 H -0.7507 1.9543 1.1404 H 1 UNL11 0.1392 47 H 4.6346 -1.8531 -0.9317 H 1 UNL11 0.1632 48 H 4.1509 -0.6567 -2.1384 H 1 UNL11 0.1560 49 H -2.1228 -2.6768 -0.1798 H 1 UNL11 0.1483 50 H -2.7080 -1.9660 -1.6888 H 1 UNL11 0.1466 51 H 2.4475 0.4195 -3.0140 H 1 UNL11 0.1527 52 H 0.7389 0.8473 -2.8610 H 1 UNL11 0.1553 53 H 1.1978 -0.8040 -3.2664 H 1 UNL11 0.1499 54 H -2.7879 -1.2962 1.7643 H 1 UNL11 0.1470 55 H -0.2188 -2.4668 -2.0979 H 1 UNL11 0.1493 56 H -0.8675 -0.0228 2.4177 H 1 UNL11 0.1424 57 H 0.7449 -0.4078 1.8039 H 1 UNL11 0.1564 58 H -0.5323 -1.6134 1.7004 H 1 UNL11 0.1504 59 H 3.7403 1.4727 -2.4778 H 1 UNL11 0.1527 60 H 4.5788 2.7111 -1.5396 H 1 UNL11 0.1540 61 H 2.8485 2.8614 -1.8410 H 1 UNL11 0.1495 62 H 2.7804 2.8565 1.2305 H 1 UNL11 0.1507 63 H -4.7982 -2.0432 0.8940 H 1 UNL11 0.1475 64 H -4.6392 -1.0813 -0.5633 H 1 UNL11 0.1759 65 H -3.2265 1.6465 1.0302 H 1 UNL11 0.1225 66 H -2.9205 0.9156 2.6526 H 1 UNL11 0.1333 67 H 5.1169 3.1778 2.0940 H 1 UNL11 0.1757 68 H 5.9820 1.1866 -2.0724 H 1 UNL11 0.1473 69 H 7.5126 0.8394 -1.2680 H 1 UNL11 0.1664 70 H 6.5070 -0.4890 -1.8532 H 1 UNL11 0.1501 71 H 6.3637 -1.6155 0.4327 H 1 UNL11 0.1526 72 H 6.0563 -0.6374 1.8745 H 1 UNL11 0.1447 73 H 7.5428 -0.4028 0.9485 H 1 UNL11 0.1641 74 H -6.3361 -0.4440 1.7577 H 1 UNL11 0.1443 75 H -5.3525 1.2895 -0.6569 H 1 UNL11 0.1370 76 H 3.2830 -3.4454 2.7314 H 1 UNL11 0.1848 77 H 1.8047 -4.3285 2.3056 H 1 UNL11 0.1841 78 H 1.7372 -2.5737 2.6116 H 1 UNL11 0.1823 79 H -6.1995 2.3045 1.4594 H 1 UNL11 0.3388 80 H -8.0275 2.2171 -1.4585 H 1 UNL11 0.1771 81 H -8.6454 0.8488 -2.3989 H 1 UNL11 0.1452 82 H -6.9699 1.3778 -2.6034 H 1 UNL11 0.1576 83 H -8.7361 0.7121 0.8408 H 1 UNL11 0.1776 84 H -9.3835 -0.3540 -0.4149 H 1 UNL11 0.1482 85 H -8.2312 -0.9872 0.7647 H 1 UNL11 0.1564 86 H -7.3703 -1.3366 -1.8878 H 1 UNL11 0.3253 @BOND 1 1 13 1 2 1 34 1 3 2 28 1 4 2 32 1 5 3 27 2 6 4 33 1 7 4 79 1 8 5 34 2 9 6 35 1 10 6 86 1 11 7 8 1 12 7 11 1 13 7 20 1 14 8 10 1 15 8 15 1 16 8 39 1 17 9 11 1 18 9 14 1 19 9 16 1 20 9 23 1 21 10 12 1 22 10 24 1 23 10 25 1 24 11 22 2 25 12 17 1 26 12 18 1 27 12 40 1 28 13 7 1 29 13 17 1 30 13 41 1 31 14 19 1 32 14 21 1 33 14 42 1 34 15 16 1 35 15 43 1 36 15 44 1 37 16 45 1 38 16 46 1 39 17 47 1 40 17 48 1 41 18 27 1 42 18 30 1 43 18 31 1 44 19 22 1 45 19 49 1 46 19 50 1 47 20 51 1 48 20 52 1 49 20 53 1 50 21 26 1 51 21 28 1 52 21 54 1 53 22 55 1 54 23 56 1 55 23 57 1 56 23 58 1 57 24 59 1 58 24 60 1 59 24 61 1 60 25 29 2 61 25 62 1 62 26 32 1 63 26 63 1 64 26 64 1 65 27 29 1 66 28 65 1 67 28 66 1 68 29 67 1 69 30 68 1 70 30 69 1 71 30 70 1 72 31 71 1 73 31 72 1 74 31 73 1 75 32 33 1 76 32 74 1 77 33 35 1 78 33 75 1 79 34 36 1 80 35 37 1 81 35 38 1 82 36 76 1 83 36 77 1 84 36 78 1 85 37 80 1 86 37 81 1 87 37 82 1 88 38 83 1 89 38 84 1 90 38 85 1