@MOLECULE baccatin iii 80 84 0 0 0 SMALL GASTEIGER @ATOM 1 O -2.1324 -3.5445 0.7951 O.3 1 UNL11 -0.3875 2 O 0.6314 -3.2965 0.4719 O.3 1 UNL11 -0.3739 3 O -1.8116 0.3425 -0.4319 O.3 1 UNL11 -0.3979 4 O -1.1383 1.1507 -2.9481 O.3 1 UNL11 -0.5803 5 O 1.6629 -2.2342 2.4409 O.3 1 UNL11 -0.5744 6 O 3.0925 2.3003 0.9168 O.3 1 UNL11 -0.3952 7 O 2.5587 0.1555 2.2148 O.2 1 UNL11 -0.4787 8 O 3.1518 0.4652 -3.5974 O.3 1 UNL11 -0.5540 9 O 1.4334 -3.1000 -1.6228 O.2 1 UNL11 -0.5647 10 O -3.2266 -0.3500 -2.0389 O.2 1 UNL11 -0.5397 11 O 2.3448 3.1331 2.8680 O.2 1 UNL11 -0.5252 12 C 0.1317 -0.9895 -0.0057 C.3 1 UNL11 -0.1684 13 C -0.4312 -2.3942 0.1962 C.3 1 UNL11 0.1591 14 C 0.3494 -0.3740 1.4276 C.3 1 UNL11 -0.0651 15 C -1.4184 -2.4367 1.4026 C.3 1 UNL11 0.0719 16 C -0.7336 -0.3138 -1.0944 C.3 1 UNL11 0.0440 17 C -0.0883 0.6528 -2.1468 C.3 1 UNL11 0.2763 18 C 0.4873 -1.4742 2.5857 C.3 1 UNL11 0.1833 19 C -0.6378 -2.5436 2.6749 C.3 1 UNL11 -0.3376 20 C 0.6186 1.9243 -1.6061 C.3 1 UNL11 0.0981 21 C -1.5296 -3.2541 -0.5082 C.3 1 UNL11 -0.0858 22 C 1.6452 0.4577 1.4838 C.2 1 UNL11 0.4320 23 C 0.8534 -0.1549 -3.0677 C.3 1 UNL11 -0.4105 24 C 1.7639 1.3893 -0.7825 C.2 1 UNL11 -0.1259 25 C -0.7473 0.5731 1.9137 C.3 1 UNL11 -0.4625 26 C 1.8017 1.7481 0.6631 C.3 1 UNL11 0.0343 27 C 2.3301 -0.1851 -2.6383 C.3 1 UNL11 0.1446 28 C 2.6246 0.5068 -1.3233 C.2 1 UNL11 0.0358 29 C 1.1736 2.7813 -2.7609 C.3 1 UNL11 -0.4572 30 C -0.3893 2.8211 -0.8789 C.3 1 UNL11 -0.4575 31 C 3.8816 0.0252 -0.6947 C.3 1 UNL11 -0.4671 32 C 1.5274 -3.5531 -0.5065 C.2 1 UNL11 0.6436 33 C -3.0398 0.2420 -1.0001 C.2 1 UNL11 0.6240 34 C 2.5946 -4.4399 0.0306 C.3 1 UNL11 -0.5146 35 C 3.2610 2.9275 2.1142 C.2 1 UNL11 0.6362 36 C -4.0630 0.8861 -0.1609 C.ar 1 UNL11 -0.1489 37 C 4.6898 3.3108 2.2732 C.3 1 UNL11 -0.5110 38 C -5.3500 0.3434 -0.1675 C.ar 1 UNL11 -0.0776 39 C -3.7691 2.0149 0.6035 C.ar 1 UNL11 -0.0826 40 C -6.3451 0.9312 0.6091 C.ar 1 UNL11 -0.1705 41 C -4.7696 2.5994 1.3760 C.ar 1 UNL11 -0.1779 42 C -6.0540 2.0563 1.3804 C.ar 1 UNL11 -0.0997 43 H 1.1590 -1.0933 -0.4519 H 1 UNL11 0.1891 44 H -2.1452 -1.5956 1.4183 H 1 UNL11 0.1462 45 H -1.1666 -1.1443 -1.7281 H 1 UNL11 0.1582 46 H 0.5604 -0.9226 3.5524 H 1 UNL11 0.1204 47 H -1.2557 -2.4009 3.5750 H 1 UNL11 0.1507 48 H -0.1706 -3.5491 2.7858 H 1 UNL11 0.1935 49 H -2.2521 -2.7371 -1.1459 H 1 UNL11 0.1492 50 H -1.1815 -4.1866 -0.9568 H 1 UNL11 0.1526 51 H 0.7791 0.2951 -4.0827 H 1 UNL11 0.1803 52 H 0.4886 -1.1944 -3.1841 H 1 UNL11 0.1661 53 H -1.7273 0.0826 1.9724 H 1 UNL11 0.1672 54 H -0.8766 1.4390 1.2458 H 1 UNL11 0.1694 55 H -0.5288 0.9749 2.9132 H 1 UNL11 0.1578 56 H 1.0408 2.5010 0.9817 H 1 UNL11 0.1811 57 H 2.6756 -1.2523 -2.5855 H 1 UNL11 0.1445 58 H 1.5848 3.7237 -2.3861 H 1 UNL11 0.1433 59 H -0.8435 2.3347 -0.0084 H 1 UNL11 0.1465 60 H 0.0657 3.7630 -0.5548 H 1 UNL11 0.1444 61 H -1.2135 3.0787 -1.5629 H 1 UNL11 0.1713 62 H 1.9862 2.2853 -3.3055 H 1 UNL11 0.1737 63 H 0.3842 3.0129 -3.4860 H 1 UNL11 0.1588 64 H -1.8092 0.4670 -3.1574 H 1 UNL11 0.3420 65 H 2.4520 -1.6518 2.5346 H 1 UNL11 0.3398 66 H 4.7373 0.2784 -1.3466 H 1 UNL11 0.1780 67 H 3.8928 -1.0642 -0.5545 H 1 UNL11 0.1549 68 H 4.0964 0.4779 0.2850 H 1 UNL11 0.1802 69 H 3.0380 0.0577 -4.4774 H 1 UNL11 0.3121 70 H 2.7782 -4.2429 1.1043 H 1 UNL11 0.2016 71 H 3.5388 -4.2987 -0.5147 H 1 UNL11 0.1826 72 H 2.3092 -5.4993 -0.0540 H 1 UNL11 0.1840 73 H 5.1785 2.6545 3.0132 H 1 UNL11 0.1897 74 H 4.7795 4.3444 2.6412 H 1 UNL11 0.1839 75 H 5.2592 3.2296 1.3336 H 1 UNL11 0.1872 76 H -5.5700 -0.5338 -0.7814 H 1 UNL11 0.1731 77 H -2.7655 2.4447 0.5892 H 1 UNL11 0.1694 78 H -7.3506 0.5136 0.6119 H 1 UNL11 0.1579 79 H -4.5489 3.4810 1.9755 H 1 UNL11 0.1576 80 H -6.8347 2.5143 1.9870 H 1 UNL11 0.1501 @BOND 1 1 15 1 2 1 21 1 3 2 13 1 4 2 32 1 5 3 16 1 6 3 33 1 7 4 17 1 8 4 64 1 9 5 18 1 10 5 65 1 11 6 26 1 12 6 35 1 13 7 22 2 14 8 27 1 15 8 69 1 16 9 32 2 17 10 33 2 18 11 35 2 19 12 13 1 20 12 43 1 21 13 15 1 22 13 21 1 23 14 12 1 24 14 22 1 25 14 25 1 26 15 19 1 27 15 44 1 28 16 12 1 29 16 45 1 30 17 16 1 31 17 20 1 32 17 23 1 33 18 14 1 34 18 19 1 35 18 46 1 36 19 47 1 37 19 48 1 38 20 24 1 39 20 29 1 40 20 30 1 41 21 49 1 42 21 50 1 43 22 26 1 44 23 27 1 45 23 51 1 46 23 52 1 47 24 26 1 48 24 28 2 49 25 53 1 50 25 54 1 51 25 55 1 52 26 56 1 53 27 28 1 54 27 57 1 55 28 31 1 56 29 58 1 57 29 62 1 58 29 63 1 59 30 59 1 60 30 60 1 61 30 61 1 62 31 66 1 63 31 67 1 64 31 68 1 65 32 34 1 66 33 36 1 67 34 70 1 68 34 71 1 69 34 72 1 70 35 37 1 71 36 38 ar 72 36 39 ar 73 37 73 1 74 37 74 1 75 37 75 1 76 38 40 ar 77 38 76 1 78 39 41 ar 79 39 77 1 80 40 42 ar 81 40 78 1 82 41 42 ar 83 41 79 1 84 42 80 1