@MOLECULE (2alpha,5alpha,9alpha,10beta,13beta)-2,9,10-triacetoxy-13-hydroxy-13,16-epoxytaxa-4(20),11-dien-5-yl (3r)-3-(dimethylamino)-3-phenylpropanoate 97 101 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 C 4.3059 -1.8327 -1.8961 C.3 1 UNL1 0.4829 2 C 2.3431 -1.6439 -0.4822 C.3 1 UNL1 -0.2122 3 C 3.5550 -1.1908 0.4160 C.3 1 UNL1 0.0379 4 C 3.4470 1.3239 0.1469 C.3 1 UNL1 0.1034 5 C 1.9170 1.6300 0.3879 C.3 1 UNL1 0.0630 6 C 1.0326 -1.9062 0.2111 C.3 1 UNL1 0.1462 7 C 0.6307 0.7765 0.0619 C.3 1 UNL1 0.0781 8 C 0.4732 -0.5793 0.8318 C.3 1 UNL1 -0.1883 9 C -1.9692 -0.3707 0.1872 C.3 1 UNL1 0.1215 10 C -6.4182 -0.5772 -0.4977 C.3 1 UNL1 0.0485 11 C -5.1247 0.8609 -2.1035 C.ar 1 UNL1 -0.1605 12 C -4.4438 2.0339 -2.4224 C.ar 1 UNL1 -0.1537 13 C -4.3669 3.0714 -1.4955 C.ar 1 UNL1 -0.1502 14 C -4.9726 2.9367 -0.2468 C.ar 1 UNL1 -0.1588 15 C -5.6530 1.7655 0.0751 C.ar 1 UNL1 -0.1288 16 C -5.4979 -1.3467 0.4873 C.3 1 UNL1 -0.3706 17 C 4.6583 0.5835 -2.7886 C.3 1 UNL1 -0.4393 18 C 4.8532 4.3711 -1.3586 C.3 1 UNL1 -0.5106 19 C 1.4040 -4.7855 2.4556 C.3 1 UNL1 -0.5174 20 C 3.3559 -0.9676 1.9051 C.3 1 UNL1 -0.4693 21 C 1.8714 3.0355 3.7851 C.3 1 UNL1 -0.5098 22 C 0.5113 0.7163 -1.4672 C.3 1 UNL1 -0.4724 23 C -8.5954 0.5106 -0.7167 C.3 1 UNL1 -0.2853 24 C -8.4203 -1.5556 0.5264 C.3 1 UNL1 -0.2811 25 H 5.6847 -2.3768 -3.1874 H 1 UNL1 0.3430 26 C -5.7292 0.7251 -0.8530 C.ar 1 UNL1 -0.0431 27 O 5.0813 3.3635 0.8300 O.2 1 UNL1 -0.5161 28 O 1.0952 -4.5904 0.0638 O.2 1 UNL1 -0.5068 29 O -3.7691 -1.9386 -1.1069 O.2 1 UNL1 -0.5145 30 O 1.4576 4.0138 1.6064 O.2 1 UNL1 -0.5185 31 C -1.9054 1.1601 0.0972 C.3 1 UNL1 -0.3050 32 C -0.5465 1.6699 0.5770 C.3 1 UNL1 -0.2925 33 O 4.7169 -2.1992 -3.1685 O.3 1 UNL1 -0.5533 34 C 4.6423 3.3554 -0.2902 C.2 1 UNL1 0.6415 35 C 1.2183 -4.0879 1.1498 C.2 1 UNL1 0.6349 36 C -4.1159 -1.3829 -0.0964 C.2 1 UNL1 0.6160 37 C 1.7075 3.0677 2.3064 C.2 1 UNL1 0.6466 38 O 3.8409 2.3641 -0.7614 O.3 1 UNL1 -0.4548 39 O 1.2027 -2.7491 1.3563 O.3 1 UNL1 -0.4448 40 O -3.2840 -0.6582 0.6840 O.3 1 UNL1 -0.4336 41 O 1.8777 1.8138 1.8096 O.3 1 UNL1 -0.4745 42 C -0.9656 -0.8771 1.1775 C.2 1 UNL1 -0.0159 43 C 4.7414 -2.2014 0.3525 C.3 1 UNL1 -0.0249 44 N -7.7246 -0.2994 0.1661 N.3 1 UNL1 -0.3954 45 C -1.3039 -1.5444 2.2810 C.2 1 UNL1 -0.3302 46 O 5.2498 -2.3525 -0.9635 O.3 1 UNL1 -0.4807 47 C 2.9378 -2.5258 -1.5833 C.3 1 UNL1 -0.3248 48 C 4.2948 -0.3049 -1.6724 C.2 1 UNL1 -0.0407 49 C 3.8867 0.0320 -0.4299 C.2 1 UNL1 -0.1208 50 H 1.0197 -0.4248 1.8078 H 1 UNL1 0.1865 51 H 2.0300 -0.7440 -1.1197 H 1 UNL1 0.1893 52 H 2.3035 -2.5756 -2.4824 H 1 UNL1 0.1661 53 H 3.0979 -3.5733 -1.2760 H 1 UNL1 0.1789 54 H 5.6845 0.9658 -2.6682 H 1 UNL1 0.1602 55 H 4.6159 0.0697 -3.7630 H 1 UNL1 0.1680 56 H 3.9957 1.4610 -2.8538 H 1 UNL1 0.1647 57 H 5.6118 -1.8449 0.9300 H 1 UNL1 0.1383 58 H 4.4360 -3.2038 0.6945 H 1 UNL1 0.1308 59 H 3.9738 1.4760 1.1347 H 1 UNL1 0.1833 60 H 1.7464 2.6172 -0.1316 H 1 UNL1 0.1693 61 H 4.6629 3.9743 -2.3672 H 1 UNL1 0.1837 62 H 4.1743 5.2277 -1.2077 H 1 UNL1 0.1892 63 H 5.8830 4.7605 -1.3272 H 1 UNL1 0.1852 64 H 0.2914 -2.3794 -0.4745 H 1 UNL1 0.1534 65 H 0.5071 -5.3751 2.7043 H 1 UNL1 0.1842 66 H 2.2504 -5.4871 2.4017 H 1 UNL1 0.1831 67 H 1.5886 -4.0909 3.2878 H 1 UNL1 0.1786 68 H -1.8269 -0.8592 -0.8074 H 1 UNL1 0.1605 69 H -2.1224 1.4943 -0.9341 H 1 UNL1 0.1519 70 H -2.7161 1.6015 0.7162 H 1 UNL1 0.1659 71 H -0.5308 1.6963 1.6844 H 1 UNL1 0.1506 72 H -0.4090 2.7201 0.2555 H 1 UNL1 0.1527 73 H 2.5673 -0.2426 2.1452 H 1 UNL1 0.1724 74 H 3.0785 -1.9030 2.4108 H 1 UNL1 0.1631 75 H 4.2717 -0.5885 2.3773 H 1 UNL1 0.1507 76 H -0.5859 -1.9110 2.9973 H 1 UNL1 0.1474 77 H -2.3233 -1.7791 2.5466 H 1 UNL1 0.1563 78 H -5.5127 -0.8469 1.4808 H 1 UNL1 0.1942 79 H -5.8597 -2.3810 0.6469 H 1 UNL1 0.1770 80 H 1.6288 2.0521 4.2168 H 1 UNL1 0.1855 81 H 2.9180 3.2622 4.0552 H 1 UNL1 0.1928 82 H 1.2362 3.7935 4.2690 H 1 UNL1 0.1838 83 H 1.4829 0.5554 -1.9616 H 1 UNL1 0.1612 84 H -0.1657 -0.0806 -1.7959 H 1 UNL1 0.1618 85 H 0.1220 1.6572 -1.8767 H 1 UNL1 0.1591 86 H -6.5533 -1.2032 -1.4214 H 1 UNL1 0.1364 87 H -5.1682 0.0462 -2.8263 H 1 UNL1 0.1608 88 H -3.9720 2.1371 -3.3974 H 1 UNL1 0.1502 89 H -3.8357 3.9873 -1.7456 H 1 UNL1 0.1483 90 H -4.9141 3.7462 0.4777 H 1 UNL1 0.1508 91 H -6.1330 1.6517 1.0489 H 1 UNL1 0.1702 92 H -8.8646 0.0203 -1.6634 H 1 UNL1 0.1228 93 H -9.5207 0.7592 -0.1714 H 1 UNL1 0.1464 94 H -8.0977 1.4672 -0.9514 H 1 UNL1 0.1559 95 H -7.8799 -2.0415 1.3552 H 1 UNL1 0.1460 96 H -9.4272 -1.3181 0.9075 H 1 UNL1 0.1449 97 H -8.5260 -2.2722 -0.3012 H 1 UNL1 0.1231 @BOND 1 55 17 1 2 88 12 1 3 25 33 1 4 33 1 1 5 56 17 1 6 87 11 1 7 17 54 1 8 17 48 1 9 52 47 1 10 12 11 ar 11 12 13 ar 12 61 18 1 13 11 26 ar 14 83 22 1 15 1 48 1 16 1 47 1 17 1 46 1 18 85 22 1 19 84 22 1 20 89 13 1 21 48 49 2 22 92 23 1 23 47 53 1 24 47 2 1 25 13 14 ar 26 22 7 1 27 86 10 1 28 18 63 1 29 18 62 1 30 18 34 1 31 51 2 1 32 29 36 2 33 46 43 1 34 94 23 1 35 69 31 1 36 26 10 1 37 26 15 ar 38 68 9 1 39 38 34 1 40 38 4 1 41 23 93 1 42 23 44 1 43 10 44 1 44 10 16 1 45 2 6 1 46 2 3 1 47 64 6 1 48 49 4 1 49 49 3 1 50 97 24 1 51 34 27 2 52 14 15 ar 53 14 90 1 54 60 5 1 55 36 16 1 56 36 40 1 57 7 5 1 58 7 32 1 59 7 8 1 60 28 35 2 61 15 91 1 62 31 9 1 63 31 32 1 64 31 70 1 65 4 5 1 66 4 59 1 67 44 24 1 68 9 40 1 69 9 42 1 70 6 8 1 71 6 39 1 72 72 32 1 73 43 3 1 74 43 58 1 75 43 57 1 76 5 41 1 77 3 20 1 78 16 79 1 79 16 78 1 80 24 96 1 81 24 95 1 82 32 71 1 83 8 42 1 84 8 50 1 85 35 39 1 86 35 19 1 87 42 45 2 88 30 37 2 89 41 37 1 90 20 73 1 91 20 75 1 92 20 74 1 93 45 77 1 94 45 76 1 95 37 21 1 96 66 19 1 97 19 65 1 98 19 67 1 99 21 81 1 100 21 80 1 101 21 82 1