Showing NP-Card for Conyzasaponin L (NP0026785)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 18:35:24 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:52:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0026785 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Conyzasaponin L | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Conyzasaponin L is found in Conyza blinii. Conyzasaponin L was first documented in 2003 (Su, Y., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0026785 (Conyzasaponin L)
Mrv1652306192120353D
217228 0 0 0 0 999 V2000
0.6793 0.9678 4.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 0.2095 3.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2030 1.1137 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 1.6071 3.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1147 2.4672 2.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 3.6429 2.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1670 4.1757 1.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1164 3.1386 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 3.1599 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 3.9422 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 2.1308 -1.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2864 1.4925 -2.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7748 0.6098 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7828 -0.5095 -0.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7610 -1.5922 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 -1.1773 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 0.0750 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8766 0.9912 -1.5652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4100 1.4704 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 1.0789 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 1.4125 -0.3328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4849 2.0323 -1.5995 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0321 2.4200 -1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2777 3.4103 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 1.1091 -1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3472 1.1805 -1.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9728 1.8435 -0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 1.8179 -2.6972 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1953 2.0441 -2.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9725 0.8657 -2.9166 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4981 0.4077 -1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8443 0.8051 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9177 2.3071 -1.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2270 2.6820 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8336 0.3506 -2.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3349 -0.9578 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1915 0.2410 -3.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1600 0.5973 -4.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8920 -0.5231 -5.4030 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7985 -1.0058 -4.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0989 -1.3554 -4.9007 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0513 -2.0605 -6.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2711 -3.2590 -6.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3917 -1.1623 -7.3161 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3943 -0.5877 -8.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5954 -0.0221 -6.6758 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6649 0.5022 -7.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0160 1.2014 -4.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4110 1.1127 -5.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 3.1554 -3.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6306 4.3570 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 3.4293 -4.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6664 3.2813 -4.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 2.9715 -2.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6342 4.1808 -3.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1743 3.7626 -3.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5142 3.1132 -2.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2500 4.2529 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 2.3804 -2.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7192 1.4711 -3.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 3.4566 -2.9467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4338 2.9486 -3.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5691 2.1936 -4.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 5.3489 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 6.1201 1.5487 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3698 6.1515 2.9423 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6347 7.0207 3.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 4.7362 3.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5193 4.6621 4.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 0.4458 4.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1035 0.9289 5.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 -0.5314 5.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7363 0.0751 6.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9923 -0.9799 4.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5237 -1.8347 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 -3.2212 3.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0332 -3.5807 3.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -3.3679 1.6510 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8464 -3.6205 0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3703 -4.0911 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -4.6331 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8710 -4.8613 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -6.0390 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6803 -6.8583 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -6.2667 -1.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2933 -7.2497 -2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 -5.9479 -1.2695 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5326 -5.2700 -2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8424 -5.0311 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1972 -4.7455 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 -5.6581 1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7693 -6.8336 1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 -6.6229 2.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2166 -6.6833 3.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5832 -6.5061 5.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9564 -5.0440 5.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9135 -4.1646 5.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6454 -7.5317 5.6008 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1529 -7.2488 6.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8148 -7.5904 4.6068 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6507 -8.7054 4.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3167 -7.7360 3.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7204 -9.0433 3.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -4.0770 2.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7414 -5.1955 3.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 0.3016 4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 1.4363 5.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 1.7770 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 -0.1924 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 2.1942 4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 3.3938 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 4.4075 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 2.2711 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 0.8909 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 1.2407 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7471 0.1781 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -1.1989 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 -2.3933 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.0461 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 -1.9746 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 -0.4530 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 -1.6180 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 0.6313 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -0.7649 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 0.3375 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 0.4502 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 2.0677 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 0.4835 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 1.2119 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 3.2449 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 4.4552 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2738 3.3251 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.7832 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 0.3155 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 0.1534 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9285 1.8114 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5206 1.1042 -3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3333 0.0594 -3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1136 0.2730 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6312 2.9394 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 2.5316 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1748 3.5929 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7122 1.0050 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0255 -1.1577 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8320 -0.7783 -4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1864 -1.3204 -5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7132 -0.4490 -4.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5441 -2.0169 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0599 -2.3536 -6.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7053 -3.8258 -5.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7423 -1.7588 -7.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9007 -0.0304 -8.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2628 0.8133 -6.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0001 0.9972 -7.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3709 2.2350 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 1.8169 -5.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 5.2767 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 4.5491 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 4.2128 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9996 4.4418 -4.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 2.7297 -5.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1824 3.9258 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 2.1736 -3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 4.5826 -4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 5.0088 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 3.0667 -4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 4.6347 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 5.1030 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 4.6797 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 3.9159 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 0.8256 -3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 0.7951 -4.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 2.0646 -4.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 4.2176 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 3.9761 -3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 3.8216 -3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 2.7896 -5.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 7.1349 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 5.7214 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 6.5487 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 7.0150 4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 4.5668 4.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 3.7227 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -0.0794 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 1.4552 4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -1.3991 5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 0.4250 6.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -1.5185 4.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -3.4045 4.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1734 -4.0225 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -2.3440 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 -2.6828 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 -4.4820 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 -5.5842 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 -6.6659 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -5.3513 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 -8.1892 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -7.5031 -3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 -6.8383 -3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3960 -6.8627 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6636 -5.9115 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 -4.0664 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6511 -4.5259 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -4.9138 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 -5.6491 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 -6.7092 5.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0822 -4.8904 6.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8780 -4.7444 4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -3.2807 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1772 -8.5230 5.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8894 -7.8810 7.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4349 -6.6925 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2458 -9.4780 4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1472 -7.7082 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0556 -8.9450 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 -3.4835 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -4.9061 4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
102 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 98 1 0 0 0 0
95 96 1 0 0 0 0
104 76 1 0 0 0 0
104 81 1 0 0 0 0
79 81 1 0 0 0 0
79 78 1 0 0 0 0
46 44 1 0 0 0 0
46 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 44 1 0 0 0 0
39 38 1 0 0 0 0
46 47 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
79 80 1 0 0 0 0
81 82 1 0 0 0 0
104105 1 0 0 0 0
100101 1 0 0 0 0
93 92 1 0 0 0 0
48 37 1 0 0 0 0
48 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 35 1 0 0 0 0
35 37 1 0 0 0 0
30 29 1 0 0 0 0
48 49 1 0 0 0 0
26 28 1 0 0 0 0
89 91 1 0 0 0 0
89 87 1 0 0 0 0
87 85 1 0 0 0 0
85 84 1 0 0 0 0
26 25 1 0 0 0 0
28 50 1 0 0 0 0
50 54 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
84 83 1 0 0 0 0
72 70 1 0 0 0 0
72 74 1 0 0 0 0
2 74 1 0 0 0 0
23 22 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
22 57 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 70 1 0 0 0 0
22 21 1 0 0 0 0
57 59 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
4 5 1 0 0 0 0
23 24 1 1 0 0 0
2 1 1 0 0 0 0
50 51 1 1 0 0 0
28 29 1 0 0 0 0
74 75 1 0 0 0 0
50 52 1 0 0 0 0
72 73 1 0 0 0 0
22129 1 6 0 0 0
83 91 1 0 0 0 0
57 58 1 1 0 0 0
19 59 1 0 0 0 0
83 82 1 0 0 0 0
85 86 1 0 0 0 0
87 88 1 0 0 0 0
19 18 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 11 1 0 0 0 0
18 11 1 0 0 0 0
89 90 1 0 0 0 0
96 97 1 0 0 0 0
100 98 1 0 0 0 0
6 68 1 0 0 0 0
68 66 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
66 65 1 0 0 0 0
26 27 1 0 0 0 0
65 64 1 0 0 0 0
14 15 1 6 0 0 0
64 7 1 0 0 0 0
11 9 1 1 0 0 0
7 6 1 0 0 0 0
14 16 1 0 0 0 0
9 8 1 0 0 0 0
9 10 2 0 0 0 0
7 8 1 0 0 0 0
52 53 1 0 0 0 0
68 69 1 0 0 0 0
59 60 1 6 0 0 0
66 67 1 0 0 0 0
33 34 1 0 0 0 0
100102 1 0 0 0 0
62 63 1 0 0 0 0
39 40 1 0 0 0 0
98 99 1 0 0 0 0
102103 1 0 0 0 0
91 92 1 0 0 0 0
76 75 1 0 0 0 0
70 71 1 0 0 0 0
6 5 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
32 33 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
96207 1 0 0 0 0
96208 1 0 0 0 0
101213 1 0 0 0 0
103215 1 0 0 0 0
99211 1 0 0 0 0
98210 1 1 0 0 0
93205 1 6 0 0 0
95206 1 1 0 0 0
102214 1 6 0 0 0
100212 1 6 0 0 0
97209 1 0 0 0 0
73187 1 0 0 0 0
91204 1 1 0 0 0
85196 1 6 0 0 0
86197 1 0 0 0 0
86198 1 0 0 0 0
86199 1 0 0 0 0
83195 1 1 0 0 0
87200 1 1 0 0 0
88201 1 0 0 0 0
89202 1 6 0 0 0
90203 1 0 0 0 0
76189 1 1 0 0 0
79192 1 6 0 0 0
80193 1 0 0 0 0
81194 1 1 0 0 0
104216 1 6 0 0 0
105217 1 0 0 0 0
78190 1 0 0 0 0
78191 1 0 0 0 0
71185 1 0 0 0 0
70184 1 6 0 0 0
2109 1 6 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
4110 1 1 0 0 0
74188 1 1 0 0 0
72186 1 1 0 0 0
69183 1 0 0 0 0
6111 1 6 0 0 0
65178 1 0 0 0 0
65179 1 0 0 0 0
7112 1 1 0 0 0
66180 1 6 0 0 0
67181 1 0 0 0 0
68182 1 1 0 0 0
45152 1 0 0 0 0
44151 1 6 0 0 0
43150 1 0 0 0 0
42149 1 6 0 0 0
39146 1 6 0 0 0
46153 1 1 0 0 0
47154 1 0 0 0 0
41147 1 0 0 0 0
41148 1 0 0 0 0
37145 1 6 0 0 0
36144 1 0 0 0 0
35143 1 6 0 0 0
30138 1 6 0 0 0
48155 1 1 0 0 0
49156 1 0 0 0 0
33140 1 0 0 0 0
33141 1 0 0 0 0
32139 1 1 0 0 0
26135 1 6 0 0 0
28137 1 6 0 0 0
25133 1 0 0 0 0
25134 1 0 0 0 0
54163 1 6 0 0 0
55164 1 0 0 0 0
55165 1 0 0 0 0
56166 1 0 0 0 0
56167 1 0 0 0 0
20126 1 0 0 0 0
21127 1 0 0 0 0
21128 1 0 0 0 0
24130 1 0 0 0 0
24131 1 0 0 0 0
24132 1 0 0 0 0
51157 1 0 0 0 0
51158 1 0 0 0 0
51159 1 0 0 0 0
52160 1 0 0 0 0
52161 1 0 0 0 0
58168 1 0 0 0 0
58169 1 0 0 0 0
58170 1 0 0 0 0
61174 1 0 0 0 0
61175 1 0 0 0 0
62176 1 6 0 0 0
18125 1 6 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
17123 1 0 0 0 0
17124 1 0 0 0 0
27136 1 0 0 0 0
15117 1 0 0 0 0
15118 1 0 0 0 0
15119 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
53162 1 0 0 0 0
60171 1 0 0 0 0
60172 1 0 0 0 0
60173 1 0 0 0 0
34142 1 0 0 0 0
63177 1 0 0 0 0
M END
3D MOL for NP0026785 (Conyzasaponin L)
RDKit 3D
217228 0 0 0 0 0 0 0 0999 V2000
0.6793 0.9678 4.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 0.2095 3.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2030 1.1137 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 1.6071 3.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1147 2.4672 2.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 3.6429 2.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1670 4.1757 1.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1164 3.1386 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 3.1599 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 3.9422 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 2.1308 -1.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2864 1.4925 -2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 0.6098 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 -0.5095 -0.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7610 -1.5922 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 -1.1773 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 0.0750 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 0.9912 -1.5652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4100 1.4704 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 1.0789 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 1.4125 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4849 2.0323 -1.5995 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0321 2.4200 -1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2777 3.4103 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 1.1091 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3472 1.1805 -1.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9728 1.8435 -0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 1.8179 -2.6972 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1953 2.0441 -2.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9725 0.8657 -2.9166 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4981 0.4077 -1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8443 0.8051 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9177 2.3071 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2270 2.6820 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8336 0.3506 -2.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3349 -0.9578 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1915 0.2410 -3.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1600 0.5973 -4.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8920 -0.5231 -5.4030 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7985 -1.0058 -4.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0989 -1.3554 -4.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0513 -2.0605 -6.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2711 -3.2590 -6.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3917 -1.1623 -7.3161 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3943 -0.5877 -8.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5954 -0.0221 -6.6758 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6649 0.5022 -7.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0160 1.2014 -4.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4110 1.1127 -5.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 3.1554 -3.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6306 4.3570 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 3.4293 -4.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 3.2813 -4.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 2.9715 -2.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6342 4.1808 -3.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 3.7626 -3.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 3.1132 -2.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2500 4.2529 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 2.3804 -2.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7192 1.4711 -3.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 3.4566 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 2.9486 -3.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5691 2.1936 -4.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 5.3489 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 6.1201 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 6.1515 2.9423 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6347 7.0207 3.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 4.7362 3.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5193 4.6621 4.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 0.4458 4.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1035 0.9289 5.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 -0.5314 5.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7363 0.0751 6.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9923 -0.9799 4.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5237 -1.8347 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 -3.2212 3.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0332 -3.5807 3.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -3.3679 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -3.6205 0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3703 -4.0911 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -4.6331 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8710 -4.8613 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -6.0390 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6803 -6.8583 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -6.2667 -1.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2933 -7.2497 -2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 -5.9479 -1.2695 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5326 -5.2700 -2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8424 -5.0311 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1972 -4.7455 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 -5.6581 1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7693 -6.8336 1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 -6.6229 2.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2166 -6.6833 3.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5832 -6.5061 5.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9564 -5.0440 5.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -4.1646 5.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6454 -7.5317 5.6008 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1529 -7.2488 6.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8148 -7.5904 4.6068 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6507 -8.7054 4.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3167 -7.7360 3.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7204 -9.0433 3.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -4.0770 2.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7414 -5.1955 3.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 0.3016 4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 1.4363 5.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 1.7770 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 -0.1924 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 2.1942 4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 3.3938 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 4.4075 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 2.2711 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 0.8909 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 1.2407 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7471 0.1781 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -1.1989 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 -2.3933 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.0461 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 -1.9746 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 -0.4530 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 -1.6180 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 0.6313 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -0.7649 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 0.3375 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 0.4502 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 2.0677 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 0.4835 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 1.2119 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 3.2449 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 4.4552 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2738 3.3251 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.7832 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 0.3155 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 0.1534 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9285 1.8114 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5206 1.1042 -3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3333 0.0594 -3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1136 0.2730 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6312 2.9394 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 2.5316 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1748 3.5929 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7122 1.0050 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0255 -1.1577 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8320 -0.7783 -4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1864 -1.3204 -5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7132 -0.4490 -4.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5441 -2.0169 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0599 -2.3536 -6.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7053 -3.8258 -5.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7423 -1.7588 -7.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9007 -0.0304 -8.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2628 0.8133 -6.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0001 0.9972 -7.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3709 2.2350 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 1.8169 -5.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 5.2767 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 4.5491 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 4.2128 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9996 4.4418 -4.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 2.7297 -5.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1824 3.9258 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 2.1736 -3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 4.5826 -4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 5.0088 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 3.0667 -4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 4.6347 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 5.1030 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 4.6797 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 3.9159 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 0.8256 -3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 0.7951 -4.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 2.0646 -4.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 4.2176 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 3.9761 -3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 3.8216 -3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 2.7896 -5.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 7.1349 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 5.7214 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 6.5487 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 7.0150 4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 4.5668 4.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 3.7227 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -0.0794 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 1.4552 4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -1.3991 5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 0.4250 6.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -1.5185 4.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -3.4045 4.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1734 -4.0225 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -2.3440 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 -2.6828 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 -4.4820 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 -5.5842 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 -6.6659 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -5.3513 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 -8.1892 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -7.5031 -3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 -6.8383 -3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3960 -6.8627 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6636 -5.9115 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 -4.0664 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6511 -4.5259 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -4.9138 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 -5.6491 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 -6.7092 5.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0822 -4.8904 6.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8780 -4.7444 4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -3.2807 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1772 -8.5230 5.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8894 -7.8810 7.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4349 -6.6925 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2458 -9.4780 4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1472 -7.7082 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0556 -8.9450 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 -3.4835 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -4.9061 4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
102 93 1 0
93 94 1 0
94 95 1 0
95 98 1 0
95 96 1 0
104 76 1 0
104 81 1 0
79 81 1 0
79 78 1 0
46 44 1 0
46 39 1 0
40 41 1 0
41 42 1 0
42 44 1 0
39 38 1 0
46 47 1 0
78 77 1 0
77 76 1 0
79 80 1 0
81 82 1 0
104105 1 0
100101 1 0
93 92 1 0
48 37 1 0
48 30 1 0
30 31 1 0
31 32 1 0
32 35 1 0
35 37 1 0
30 29 1 0
48 49 1 0
26 28 1 0
89 91 1 0
89 87 1 0
87 85 1 0
85 84 1 0
26 25 1 0
28 50 1 0
50 54 1 0
23 25 1 0
23 54 1 0
84 83 1 0
72 70 1 0
72 74 1 0
2 74 1 0
23 22 1 0
54 55 1 0
55 56 1 0
56 57 1 0
22 57 1 0
2 3 1 0
3 4 1 0
4 70 1 0
22 21 1 0
57 59 1 0
19 20 2 0
20 21 1 0
4 5 1 0
23 24 1 1
2 1 1 0
50 51 1 1
28 29 1 0
74 75 1 0
50 52 1 0
72 73 1 0
22129 1 6
83 91 1 0
57 58 1 1
19 59 1 0
83 82 1 0
85 86 1 0
87 88 1 0
19 18 1 0
59 61 1 0
61 62 1 0
62 11 1 0
18 11 1 0
89 90 1 0
96 97 1 0
100 98 1 0
6 68 1 0
68 66 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
66 65 1 0
26 27 1 0
65 64 1 0
14 15 1 6
64 7 1 0
11 9 1 1
7 6 1 0
14 16 1 0
9 8 1 0
9 10 2 0
7 8 1 0
52 53 1 0
68 69 1 0
59 60 1 6
66 67 1 0
33 34 1 0
100102 1 0
62 63 1 0
39 40 1 0
98 99 1 0
102103 1 0
91 92 1 0
76 75 1 0
70 71 1 0
6 5 1 0
44 45 1 0
42 43 1 0
32 33 1 0
35 36 1 0
37 38 1 0
96207 1 0
96208 1 0
101213 1 0
103215 1 0
99211 1 0
98210 1 1
93205 1 6
95206 1 1
102214 1 6
100212 1 6
97209 1 0
73187 1 0
91204 1 1
85196 1 6
86197 1 0
86198 1 0
86199 1 0
83195 1 1
87200 1 1
88201 1 0
89202 1 6
90203 1 0
76189 1 1
79192 1 6
80193 1 0
81194 1 1
104216 1 6
105217 1 0
78190 1 0
78191 1 0
71185 1 0
70184 1 6
2109 1 6
1106 1 0
1107 1 0
1108 1 0
4110 1 1
74188 1 1
72186 1 1
69183 1 0
6111 1 6
65178 1 0
65179 1 0
7112 1 1
66180 1 6
67181 1 0
68182 1 1
45152 1 0
44151 1 6
43150 1 0
42149 1 6
39146 1 6
46153 1 1
47154 1 0
41147 1 0
41148 1 0
37145 1 6
36144 1 0
35143 1 6
30138 1 6
48155 1 1
49156 1 0
33140 1 0
33141 1 0
32139 1 1
26135 1 6
28137 1 6
25133 1 0
25134 1 0
54163 1 6
55164 1 0
55165 1 0
56166 1 0
56167 1 0
20126 1 0
21127 1 0
21128 1 0
24130 1 0
24131 1 0
24132 1 0
51157 1 0
51158 1 0
51159 1 0
52160 1 0
52161 1 0
58168 1 0
58169 1 0
58170 1 0
61174 1 0
61175 1 0
62176 1 6
18125 1 6
12113 1 0
12114 1 0
13115 1 0
13116 1 0
17123 1 0
17124 1 0
27136 1 0
15117 1 0
15118 1 0
15119 1 0
16120 1 0
16121 1 0
16122 1 0
53162 1 0
60171 1 0
60172 1 0
60173 1 0
34142 1 0
63177 1 0
M END
3D SDF for NP0026785 (Conyzasaponin L)
Mrv1652306192120353D
217228 0 0 0 0 999 V2000
0.6793 0.9678 4.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 0.2095 3.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2030 1.1137 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 1.6071 3.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1147 2.4672 2.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 3.6429 2.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1670 4.1757 1.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1164 3.1386 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 3.1599 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 3.9422 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 2.1308 -1.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2864 1.4925 -2.1351 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7748 0.6098 -0.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7828 -0.5095 -0.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7610 -1.5922 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 -1.1773 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 0.0750 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8766 0.9912 -1.5652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4100 1.4704 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 1.0789 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 1.4125 -0.3328 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4849 2.0323 -1.5995 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0321 2.4200 -1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2777 3.4103 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 1.1091 -1.1635 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3472 1.1805 -1.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9728 1.8435 -0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 1.8179 -2.6972 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1953 2.0441 -2.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9725 0.8657 -2.9166 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4981 0.4077 -1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8443 0.8051 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9177 2.3071 -1.0486 C 0 0 1 0 0 0 0 0 0 0 0 0
11.2270 2.6820 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8336 0.3506 -2.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3349 -0.9578 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1915 0.2410 -3.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1600 0.5973 -4.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8920 -0.5231 -5.4030 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7985 -1.0058 -4.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0989 -1.3554 -4.9007 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0513 -2.0605 -6.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2711 -3.2590 -6.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3917 -1.1623 -7.3161 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3943 -0.5877 -8.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5954 -0.0221 -6.6758 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6649 0.5022 -7.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0160 1.2014 -4.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4110 1.1127 -5.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 3.1554 -3.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6306 4.3570 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 3.4293 -4.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6664 3.2813 -4.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 2.9715 -2.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6342 4.1808 -3.2739 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1743 3.7626 -3.4625 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5142 3.1132 -2.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2500 4.2529 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 2.3804 -2.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7192 1.4711 -3.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 3.4566 -2.9467 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4338 2.9486 -3.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5691 2.1936 -4.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 5.3489 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 6.1201 1.5487 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3698 6.1515 2.9423 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6347 7.0207 3.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 4.7362 3.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5193 4.6621 4.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 0.4458 4.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1035 0.9289 5.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 -0.5314 5.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7363 0.0751 6.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9923 -0.9799 4.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5237 -1.8347 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 -3.2212 3.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0332 -3.5807 3.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -3.3679 1.6510 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8464 -3.6205 0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3703 -4.0911 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -4.6331 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8710 -4.8613 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -6.0390 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6803 -6.8583 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -6.2667 -1.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2933 -7.2497 -2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 -5.9479 -1.2695 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5326 -5.2700 -2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8424 -5.0311 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1972 -4.7455 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 -5.6581 1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7693 -6.8336 1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 -6.6229 2.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2166 -6.6833 3.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5832 -6.5061 5.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9564 -5.0440 5.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9135 -4.1646 5.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6454 -7.5317 5.6008 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1529 -7.2488 6.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8148 -7.5904 4.6068 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6507 -8.7054 4.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3167 -7.7360 3.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7204 -9.0433 3.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -4.0770 2.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7414 -5.1955 3.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 0.3016 4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 1.4363 5.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 1.7770 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 -0.1924 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 2.1942 4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 3.3938 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 4.4075 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 2.2711 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 0.8909 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 1.2407 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7471 0.1781 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -1.1989 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 -2.3933 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.0461 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 -1.9746 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 -0.4530 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 -1.6180 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 0.6313 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -0.7649 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 0.3375 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 0.4502 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 2.0677 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 0.4835 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 1.2119 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 3.2449 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 4.4552 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2738 3.3251 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.7832 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 0.3155 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 0.1534 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9285 1.8114 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5206 1.1042 -3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3333 0.0594 -3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1136 0.2730 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6312 2.9394 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 2.5316 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1748 3.5929 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7122 1.0050 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0255 -1.1577 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8320 -0.7783 -4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1864 -1.3204 -5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7132 -0.4490 -4.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5441 -2.0169 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0599 -2.3536 -6.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7053 -3.8258 -5.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7423 -1.7588 -7.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9007 -0.0304 -8.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2628 0.8133 -6.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0001 0.9972 -7.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3709 2.2350 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 1.8169 -5.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 5.2767 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 4.5491 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 4.2128 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9996 4.4418 -4.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 2.7297 -5.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1824 3.9258 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 2.1736 -3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 4.5826 -4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 5.0088 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 3.0667 -4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 4.6347 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 5.1030 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 4.6797 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 3.9159 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 0.8256 -3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 0.7951 -4.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 2.0646 -4.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 4.2176 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 3.9761 -3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 3.8216 -3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 2.7896 -5.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 7.1349 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 5.7214 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 6.5487 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 7.0150 4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 4.5668 4.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 3.7227 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -0.0794 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 1.4552 4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -1.3991 5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 0.4250 6.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -1.5185 4.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -3.4045 4.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1734 -4.0225 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -2.3440 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 -2.6828 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 -4.4820 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 -5.5842 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 -6.6659 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -5.3513 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 -8.1892 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -7.5031 -3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 -6.8383 -3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3960 -6.8627 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6636 -5.9115 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 -4.0664 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6511 -4.5259 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -4.9138 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 -5.6491 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 -6.7092 5.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0822 -4.8904 6.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8780 -4.7444 4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -3.2807 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1772 -8.5230 5.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8894 -7.8810 7.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4349 -6.6925 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2458 -9.4780 4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1472 -7.7082 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0556 -8.9450 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 -3.4835 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -4.9061 4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
102 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
95 98 1 0 0 0 0
95 96 1 0 0 0 0
104 76 1 0 0 0 0
104 81 1 0 0 0 0
79 81 1 0 0 0 0
79 78 1 0 0 0 0
46 44 1 0 0 0 0
46 39 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 44 1 0 0 0 0
39 38 1 0 0 0 0
46 47 1 0 0 0 0
78 77 1 0 0 0 0
77 76 1 0 0 0 0
79 80 1 0 0 0 0
81 82 1 0 0 0 0
104105 1 0 0 0 0
100101 1 0 0 0 0
93 92 1 0 0 0 0
48 37 1 0 0 0 0
48 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 35 1 0 0 0 0
35 37 1 0 0 0 0
30 29 1 0 0 0 0
48 49 1 0 0 0 0
26 28 1 0 0 0 0
89 91 1 0 0 0 0
89 87 1 0 0 0 0
87 85 1 0 0 0 0
85 84 1 0 0 0 0
26 25 1 0 0 0 0
28 50 1 0 0 0 0
50 54 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
84 83 1 0 0 0 0
72 70 1 0 0 0 0
72 74 1 0 0 0 0
2 74 1 0 0 0 0
23 22 1 0 0 0 0
54 55 1 0 0 0 0
55 56 1 0 0 0 0
56 57 1 0 0 0 0
22 57 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 70 1 0 0 0 0
22 21 1 0 0 0 0
57 59 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
4 5 1 0 0 0 0
23 24 1 1 0 0 0
2 1 1 0 0 0 0
50 51 1 1 0 0 0
28 29 1 0 0 0 0
74 75 1 0 0 0 0
50 52 1 0 0 0 0
72 73 1 0 0 0 0
22129 1 6 0 0 0
83 91 1 0 0 0 0
57 58 1 1 0 0 0
19 59 1 0 0 0 0
83 82 1 0 0 0 0
85 86 1 0 0 0 0
87 88 1 0 0 0 0
19 18 1 0 0 0 0
59 61 1 0 0 0 0
61 62 1 0 0 0 0
62 11 1 0 0 0 0
18 11 1 0 0 0 0
89 90 1 0 0 0 0
96 97 1 0 0 0 0
100 98 1 0 0 0 0
6 68 1 0 0 0 0
68 66 1 0 0 0 0
18 17 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 17 1 0 0 0 0
66 65 1 0 0 0 0
26 27 1 0 0 0 0
65 64 1 0 0 0 0
14 15 1 6 0 0 0
64 7 1 0 0 0 0
11 9 1 1 0 0 0
7 6 1 0 0 0 0
14 16 1 0 0 0 0
9 8 1 0 0 0 0
9 10 2 0 0 0 0
7 8 1 0 0 0 0
52 53 1 0 0 0 0
68 69 1 0 0 0 0
59 60 1 6 0 0 0
66 67 1 0 0 0 0
33 34 1 0 0 0 0
100102 1 0 0 0 0
62 63 1 0 0 0 0
39 40 1 0 0 0 0
98 99 1 0 0 0 0
102103 1 0 0 0 0
91 92 1 0 0 0 0
76 75 1 0 0 0 0
70 71 1 0 0 0 0
6 5 1 0 0 0 0
44 45 1 0 0 0 0
42 43 1 0 0 0 0
32 33 1 0 0 0 0
35 36 1 0 0 0 0
37 38 1 0 0 0 0
96207 1 0 0 0 0
96208 1 0 0 0 0
101213 1 0 0 0 0
103215 1 0 0 0 0
99211 1 0 0 0 0
98210 1 1 0 0 0
93205 1 6 0 0 0
95206 1 1 0 0 0
102214 1 6 0 0 0
100212 1 6 0 0 0
97209 1 0 0 0 0
73187 1 0 0 0 0
91204 1 1 0 0 0
85196 1 6 0 0 0
86197 1 0 0 0 0
86198 1 0 0 0 0
86199 1 0 0 0 0
83195 1 1 0 0 0
87200 1 1 0 0 0
88201 1 0 0 0 0
89202 1 6 0 0 0
90203 1 0 0 0 0
76189 1 1 0 0 0
79192 1 6 0 0 0
80193 1 0 0 0 0
81194 1 1 0 0 0
104216 1 6 0 0 0
105217 1 0 0 0 0
78190 1 0 0 0 0
78191 1 0 0 0 0
71185 1 0 0 0 0
70184 1 6 0 0 0
2109 1 6 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
4110 1 1 0 0 0
74188 1 1 0 0 0
72186 1 1 0 0 0
69183 1 0 0 0 0
6111 1 6 0 0 0
65178 1 0 0 0 0
65179 1 0 0 0 0
7112 1 1 0 0 0
66180 1 6 0 0 0
67181 1 0 0 0 0
68182 1 1 0 0 0
45152 1 0 0 0 0
44151 1 6 0 0 0
43150 1 0 0 0 0
42149 1 6 0 0 0
39146 1 6 0 0 0
46153 1 1 0 0 0
47154 1 0 0 0 0
41147 1 0 0 0 0
41148 1 0 0 0 0
37145 1 6 0 0 0
36144 1 0 0 0 0
35143 1 6 0 0 0
30138 1 6 0 0 0
48155 1 1 0 0 0
49156 1 0 0 0 0
33140 1 0 0 0 0
33141 1 0 0 0 0
32139 1 1 0 0 0
26135 1 6 0 0 0
28137 1 6 0 0 0
25133 1 0 0 0 0
25134 1 0 0 0 0
54163 1 6 0 0 0
55164 1 0 0 0 0
55165 1 0 0 0 0
56166 1 0 0 0 0
56167 1 0 0 0 0
20126 1 0 0 0 0
21127 1 0 0 0 0
21128 1 0 0 0 0
24130 1 0 0 0 0
24131 1 0 0 0 0
24132 1 0 0 0 0
51157 1 0 0 0 0
51158 1 0 0 0 0
51159 1 0 0 0 0
52160 1 0 0 0 0
52161 1 0 0 0 0
58168 1 0 0 0 0
58169 1 0 0 0 0
58170 1 0 0 0 0
61174 1 0 0 0 0
61175 1 0 0 0 0
62176 1 6 0 0 0
18125 1 6 0 0 0
12113 1 0 0 0 0
12114 1 0 0 0 0
13115 1 0 0 0 0
13116 1 0 0 0 0
17123 1 0 0 0 0
17124 1 0 0 0 0
27136 1 0 0 0 0
15117 1 0 0 0 0
15118 1 0 0 0 0
15119 1 0 0 0 0
16120 1 0 0 0 0
16121 1 0 0 0 0
16122 1 0 0 0 0
53162 1 0 0 0 0
60171 1 0 0 0 0
60172 1 0 0 0 0
60173 1 0 0 0 0
34142 1 0 0 0 0
63177 1 0 0 0 0
M END
> <DATABASE_ID>
NP0026785
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(OC(=O)[C@]67C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]6([H])C6=C([H])C([H])([H])[C@]8([H])[C@@]9(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]%11([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%11([H])O[H])[C@@]%10([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]9([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@]6(C([H])([H])[H])C([H])([H])[C@@]7([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]5([H])O[H])O[C@@]4([H])C([H])([H])[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C69H112O36/c1-24-37(78)43(84)54(103-59-46(87)42(83)40(81)32(18-70)97-59)62(95-24)100-51-31(76)22-93-57(48(51)89)99-50-25(2)96-58(47(88)44(50)85)102-53-39(80)30(75)21-94-61(53)105-63(91)69-14-13-64(3,4)15-27(69)26-9-10-35-65(5)16-28(73)55(66(6,23-72)34(65)11-12-67(35,7)68(26,8)17-36(69)77)104-60-49(90)52(41(82)33(19-71)98-60)101-56-45(86)38(79)29(74)20-92-56/h9,24-25,27-62,70-90H,10-23H2,1-8H3/t24-,25-,27+,28-,29+,30-,31+,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44-,45+,46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69+/m0/s1
> <INCHI_KEY>
RGVLCQHWHWBIKL-ZIZLOFNVSA-N
> <FORMULA>
C69H112O36
> <MOLECULAR_WEIGHT>
1517.619
> <EXACT_MASS>
1516.693329926
> <JCHEM_ACCEPTOR_COUNT>
35
> <JCHEM_ATOM_COUNT>
217
> <JCHEM_AVERAGE_POLARIZABILITY>
154.53966990655022
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
21
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
-0.52
> <JCHEM_LOGP>
-5.899909605333334
> <ALOGPS_LOGS>
-2.12
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.991287276366528
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.609191831611142
> <JCHEM_PKA_STRONGEST_BASIC>
-3.6799746288511637
> <JCHEM_POLAR_SURFACE_AREA>
571.1200000000002
> <JCHEM_REFRACTIVITY>
344.2122999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.14e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0026785 (Conyzasaponin L)
RDKit 3D
217228 0 0 0 0 0 0 0 0999 V2000
0.6793 0.9678 4.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 0.2095 3.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2030 1.1137 2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2238 1.6071 3.7001 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1147 2.4672 2.9648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4507 3.6429 2.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1670 4.1757 1.1898 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1164 3.1386 0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0997 3.1599 -0.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 3.9422 -0.7041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 2.1308 -1.8562 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2864 1.4925 -2.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7748 0.6098 -0.9843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7828 -0.5095 -0.6198 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7610 -1.5922 -1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 -1.1773 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3668 0.0750 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8766 0.9912 -1.5652 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4100 1.4704 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5909 1.0789 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 1.4125 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4849 2.0323 -1.5995 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0321 2.4200 -1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2777 3.4103 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8314 1.1091 -1.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3472 1.1805 -1.3608 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9728 1.8435 -0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 1.8179 -2.6972 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1953 2.0441 -2.6896 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9725 0.8657 -2.9166 C 0 0 2 0 0 0 0 0 0 0 0 0
8.4981 0.4077 -1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8443 0.8051 -1.3837 C 0 0 2 0 0 0 0 0 0 0 0 0
9.9177 2.3071 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2270 2.6820 -0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8336 0.3506 -2.4827 C 0 0 1 0 0 0 0 0 0 0 0 0
11.3349 -0.9578 -2.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1915 0.2410 -3.8809 C 0 0 2 0 0 0 0 0 0 0 0 0
11.1600 0.5973 -4.8890 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8920 -0.5231 -5.4030 C 0 0 2 0 0 0 0 0 0 0 0 0
12.7985 -1.0058 -4.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
14.0989 -1.3554 -4.9007 C 0 0 0 0 0 0 0 0 0 0 0 0
14.0513 -2.0605 -6.2600 C 0 0 1 0 0 0 0 0 0 0 0 0
13.2711 -3.2590 -6.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
13.3917 -1.1623 -7.3161 C 0 0 2 0 0 0 0 0 0 0 0 0
14.3943 -0.5877 -8.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5954 -0.0221 -6.6758 C 0 0 1 0 0 0 0 0 0 0 0 0
11.6649 0.5022 -7.6377 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0160 1.2014 -4.0009 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4110 1.1127 -5.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0485 3.1554 -3.0628 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6306 4.3570 -2.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 3.4293 -4.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6664 3.2813 -4.9918 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4964 2.9715 -2.8519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6342 4.1808 -3.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1743 3.7626 -3.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5142 3.1132 -2.2151 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2500 4.2529 -1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 2.3804 -2.6140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7192 1.4711 -3.8684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 3.4566 -2.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4338 2.9486 -3.0882 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5691 2.1936 -4.2938 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5486 5.3489 0.6416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7638 6.1201 1.5487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 6.1515 2.9423 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6347 7.0207 3.8022 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 4.7362 3.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5193 4.6621 4.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0702 0.4458 4.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1035 0.9289 5.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1802 -0.5314 5.0204 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7363 0.0751 6.2380 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9923 -0.9799 4.1596 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5237 -1.8347 3.1244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 -3.2212 3.3984 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0332 -3.5807 3.0354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3307 -3.3679 1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 -3.6205 0.7045 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3703 -4.0911 -0.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8076 -4.6331 1.3266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8710 -4.8613 0.3707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6434 -6.0390 0.6411 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6803 -6.8583 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3769 -6.2667 -1.6402 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2933 -7.2497 -2.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8345 -5.9479 -1.2695 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5326 -5.2700 -2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8424 -5.0311 -0.0439 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1972 -4.7455 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0629 -5.6581 1.1110 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7693 -6.8336 1.5670 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2989 -6.6229 2.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2166 -6.6833 3.8010 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5832 -6.5061 5.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9564 -5.0440 5.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9135 -4.1646 5.0235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6454 -7.5317 5.6008 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1529 -7.2488 6.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8148 -7.5904 4.6068 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6507 -8.7054 4.9589 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3167 -7.7360 3.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7204 -9.0433 3.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3484 -4.0770 2.6544 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7414 -5.1955 3.4623 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4559 0.3016 4.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1759 1.4363 5.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1641 1.7770 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3184 -0.1924 2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8016 2.1942 4.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 3.3938 2.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2081 4.4075 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0376 2.2711 -2.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2557 0.8909 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9596 1.2407 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7471 0.1781 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 -1.1989 -2.6942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0572 -2.3933 -1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7512 -2.0461 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5530 -1.9746 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2869 -0.4530 1.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2394 -1.6180 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3449 0.6313 0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -0.7649 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 0.3375 -2.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 0.4502 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9545 2.0677 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3877 0.4835 -0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5026 1.2119 -2.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6056 3.2449 0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1801 4.4552 -0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2738 3.3251 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 0.7832 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4611 0.3155 -1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7307 0.1534 -1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9285 1.8114 -0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5206 1.1042 -3.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3333 0.0594 -3.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1136 0.2730 -0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6312 2.9394 -1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2218 2.5316 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1748 3.5929 -0.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7122 1.0050 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0255 -1.1577 -2.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8320 -0.7783 -4.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1864 -1.3204 -5.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7132 -0.4490 -4.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
14.5441 -2.0169 -4.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0599 -2.3536 -6.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7053 -3.8258 -5.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7423 -1.7588 -7.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9007 -0.0304 -8.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2628 0.8133 -6.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0001 0.9972 -7.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3709 2.2350 -3.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7225 1.8169 -5.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 5.2767 -2.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6754 4.5491 -2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6215 4.2128 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9996 4.4418 -4.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7267 2.7297 -5.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1824 3.9258 -4.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2345 2.1736 -3.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9710 4.5826 -4.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 5.0088 -2.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1698 3.0667 -4.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5954 4.6347 -3.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 5.1030 -1.6499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1602 4.6797 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3546 3.9159 -0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1598 0.8256 -3.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5617 0.7951 -4.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6259 2.0646 -4.7843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0273 4.2176 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7071 3.9761 -3.8706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0883 3.8216 -3.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3691 2.7896 -5.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6808 7.1349 1.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 5.7214 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3909 6.5487 2.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 7.0150 4.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5134 4.5668 4.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 3.7227 4.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5624 -0.0794 3.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6978 1.4552 4.5554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7837 -1.3991 5.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5467 0.4250 6.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 -1.5185 4.7668 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4072 -3.4045 4.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1734 -4.0225 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -2.3440 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3771 -2.6828 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 -4.4820 -1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2762 -5.5842 1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1656 -6.6659 1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8560 -5.3513 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8008 -8.1892 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2481 -7.5031 -3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7355 -6.8383 -3.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3960 -6.8627 -1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6636 -5.9115 -3.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3982 -4.0664 -0.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6511 -4.5259 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9980 -4.9138 1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8014 -5.6491 2.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 -6.7092 5.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0822 -4.8904 6.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8780 -4.7444 4.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1553 -3.2807 5.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1772 -8.5230 5.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8894 -7.8810 7.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4349 -6.6925 4.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2458 -9.4780 4.5087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1472 -7.7082 2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0556 -8.9450 2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2523 -3.4835 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4738 -4.9061 4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
102 93 1 0
93 94 1 0
94 95 1 0
95 98 1 0
95 96 1 0
104 76 1 0
104 81 1 0
79 81 1 0
79 78 1 0
46 44 1 0
46 39 1 0
40 41 1 0
41 42 1 0
42 44 1 0
39 38 1 0
46 47 1 0
78 77 1 0
77 76 1 0
79 80 1 0
81 82 1 0
104105 1 0
100101 1 0
93 92 1 0
48 37 1 0
48 30 1 0
30 31 1 0
31 32 1 0
32 35 1 0
35 37 1 0
30 29 1 0
48 49 1 0
26 28 1 0
89 91 1 0
89 87 1 0
87 85 1 0
85 84 1 0
26 25 1 0
28 50 1 0
50 54 1 0
23 25 1 0
23 54 1 0
84 83 1 0
72 70 1 0
72 74 1 0
2 74 1 0
23 22 1 0
54 55 1 0
55 56 1 0
56 57 1 0
22 57 1 0
2 3 1 0
3 4 1 0
4 70 1 0
22 21 1 0
57 59 1 0
19 20 2 0
20 21 1 0
4 5 1 0
23 24 1 1
2 1 1 0
50 51 1 1
28 29 1 0
74 75 1 0
50 52 1 0
72 73 1 0
22129 1 6
83 91 1 0
57 58 1 1
19 59 1 0
83 82 1 0
85 86 1 0
87 88 1 0
19 18 1 0
59 61 1 0
61 62 1 0
62 11 1 0
18 11 1 0
89 90 1 0
96 97 1 0
100 98 1 0
6 68 1 0
68 66 1 0
18 17 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 17 1 0
66 65 1 0
26 27 1 0
65 64 1 0
14 15 1 6
64 7 1 0
11 9 1 1
7 6 1 0
14 16 1 0
9 8 1 0
9 10 2 0
7 8 1 0
52 53 1 0
68 69 1 0
59 60 1 6
66 67 1 0
33 34 1 0
100102 1 0
62 63 1 0
39 40 1 0
98 99 1 0
102103 1 0
91 92 1 0
76 75 1 0
70 71 1 0
6 5 1 0
44 45 1 0
42 43 1 0
32 33 1 0
35 36 1 0
37 38 1 0
96207 1 0
96208 1 0
101213 1 0
103215 1 0
99211 1 0
98210 1 1
93205 1 6
95206 1 1
102214 1 6
100212 1 6
97209 1 0
73187 1 0
91204 1 1
85196 1 6
86197 1 0
86198 1 0
86199 1 0
83195 1 1
87200 1 1
88201 1 0
89202 1 6
90203 1 0
76189 1 1
79192 1 6
80193 1 0
81194 1 1
104216 1 6
105217 1 0
78190 1 0
78191 1 0
71185 1 0
70184 1 6
2109 1 6
1106 1 0
1107 1 0
1108 1 0
4110 1 1
74188 1 1
72186 1 1
69183 1 0
6111 1 6
65178 1 0
65179 1 0
7112 1 1
66180 1 6
67181 1 0
68182 1 1
45152 1 0
44151 1 6
43150 1 0
42149 1 6
39146 1 6
46153 1 1
47154 1 0
41147 1 0
41148 1 0
37145 1 6
36144 1 0
35143 1 6
30138 1 6
48155 1 1
49156 1 0
33140 1 0
33141 1 0
32139 1 1
26135 1 6
28137 1 6
25133 1 0
25134 1 0
54163 1 6
55164 1 0
55165 1 0
56166 1 0
56167 1 0
20126 1 0
21127 1 0
21128 1 0
24130 1 0
24131 1 0
24132 1 0
51157 1 0
51158 1 0
51159 1 0
52160 1 0
52161 1 0
58168 1 0
58169 1 0
58170 1 0
61174 1 0
61175 1 0
62176 1 6
18125 1 6
12113 1 0
12114 1 0
13115 1 0
13116 1 0
17123 1 0
17124 1 0
27136 1 0
15117 1 0
15118 1 0
15119 1 0
16120 1 0
16121 1 0
16122 1 0
53162 1 0
60171 1 0
60172 1 0
60173 1 0
34142 1 0
63177 1 0
M END
PDB for NP0026785 (Conyzasaponin L)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 0.679 0.968 4.386 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.283 0.210 3.474 0.00 0.00 C+0 HETATM 3 O UNK 0 -1.203 1.114 2.846 0.00 0.00 O+0 HETATM 4 C UNK 0 -2.224 1.607 3.700 0.00 0.00 C+0 HETATM 5 O UNK 0 -3.115 2.467 2.965 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.451 3.643 2.449 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.167 4.176 1.190 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.116 3.139 0.197 0.00 0.00 O+0 HETATM 9 C UNK 0 -4.100 3.160 -0.729 0.00 0.00 C+0 HETATM 10 O UNK 0 -5.045 3.942 -0.704 0.00 0.00 O+0 HETATM 11 C UNK 0 -3.895 2.131 -1.856 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.286 1.492 -2.135 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.775 0.610 -0.984 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.783 -0.509 -0.620 0.00 0.00 C+0 HETATM 15 C UNK 0 -4.761 -1.592 -1.718 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.242 -1.177 0.691 0.00 0.00 C+0 HETATM 17 C UNK 0 -3.367 0.075 -0.410 0.00 0.00 C+0 HETATM 18 C UNK 0 -2.877 0.991 -1.565 0.00 0.00 C+0 HETATM 19 C UNK 0 -1.410 1.470 -1.472 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.591 1.079 -0.476 0.00 0.00 C+0 HETATM 21 C UNK 0 0.862 1.413 -0.333 0.00 0.00 C+0 HETATM 22 C UNK 0 1.485 2.032 -1.599 0.00 0.00 C+0 HETATM 23 C UNK 0 3.032 2.420 -1.457 0.00 0.00 C+0 HETATM 24 C UNK 0 3.278 3.410 -0.293 0.00 0.00 C+0 HETATM 25 C UNK 0 3.831 1.109 -1.163 0.00 0.00 C+0 HETATM 26 C UNK 0 5.347 1.181 -1.361 0.00 0.00 C+0 HETATM 27 O UNK 0 5.973 1.843 -0.265 0.00 0.00 O+0 HETATM 28 C UNK 0 5.771 1.818 -2.697 0.00 0.00 C+0 HETATM 29 O UNK 0 7.195 2.044 -2.690 0.00 0.00 O+0 HETATM 30 C UNK 0 7.973 0.866 -2.917 0.00 0.00 C+0 HETATM 31 O UNK 0 8.498 0.408 -1.676 0.00 0.00 O+0 HETATM 32 C UNK 0 9.844 0.805 -1.384 0.00 0.00 C+0 HETATM 33 C UNK 0 9.918 2.307 -1.049 0.00 0.00 C+0 HETATM 34 O UNK 0 11.227 2.682 -0.643 0.00 0.00 O+0 HETATM 35 C UNK 0 10.834 0.351 -2.483 0.00 0.00 C+0 HETATM 36 O UNK 0 11.335 -0.958 -2.138 0.00 0.00 O+0 HETATM 37 C UNK 0 10.191 0.241 -3.881 0.00 0.00 C+0 HETATM 38 O UNK 0 11.160 0.597 -4.889 0.00 0.00 O+0 HETATM 39 C UNK 0 11.892 -0.523 -5.403 0.00 0.00 C+0 HETATM 40 O UNK 0 12.799 -1.006 -4.408 0.00 0.00 O+0 HETATM 41 C UNK 0 14.099 -1.355 -4.901 0.00 0.00 C+0 HETATM 42 C UNK 0 14.051 -2.061 -6.260 0.00 0.00 C+0 HETATM 43 O UNK 0 13.271 -3.259 -6.132 0.00 0.00 O+0 HETATM 44 C UNK 0 13.392 -1.162 -7.316 0.00 0.00 C+0 HETATM 45 O UNK 0 14.394 -0.588 -8.170 0.00 0.00 O+0 HETATM 46 C UNK 0 12.595 -0.022 -6.676 0.00 0.00 C+0 HETATM 47 O UNK 0 11.665 0.502 -7.638 0.00 0.00 O+0 HETATM 48 C UNK 0 9.016 1.201 -4.001 0.00 0.00 C+0 HETATM 49 O UNK 0 8.411 1.113 -5.306 0.00 0.00 O+0 HETATM 50 C UNK 0 5.048 3.155 -3.063 0.00 0.00 C+0 HETATM 51 C UNK 0 5.631 4.357 -2.288 0.00 0.00 C+0 HETATM 52 C UNK 0 5.305 3.429 -4.591 0.00 0.00 C+0 HETATM 53 O UNK 0 6.666 3.281 -4.992 0.00 0.00 O+0 HETATM 54 C UNK 0 3.496 2.971 -2.852 0.00 0.00 C+0 HETATM 55 C UNK 0 2.634 4.181 -3.274 0.00 0.00 C+0 HETATM 56 C UNK 0 1.174 3.763 -3.462 0.00 0.00 C+0 HETATM 57 C UNK 0 0.514 3.113 -2.215 0.00 0.00 C+0 HETATM 58 C UNK 0 0.250 4.253 -1.189 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.902 2.380 -2.614 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.719 1.471 -3.868 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.991 3.457 -2.947 0.00 0.00 C+0 HETATM 62 C UNK 0 -3.434 2.949 -3.088 0.00 0.00 C+0 HETATM 63 O UNK 0 -3.569 2.194 -4.294 0.00 0.00 O+0 HETATM 64 O UNK 0 -2.549 5.349 0.642 0.00 0.00 O+0 HETATM 65 C UNK 0 -1.764 6.120 1.549 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.370 6.152 2.942 0.00 0.00 C+0 HETATM 67 O UNK 0 -1.635 7.021 3.802 0.00 0.00 O+0 HETATM 68 C UNK 0 -2.395 4.736 3.533 0.00 0.00 C+0 HETATM 69 O UNK 0 -3.519 4.662 4.428 0.00 0.00 O+0 HETATM 70 C UNK 0 -3.070 0.446 4.248 0.00 0.00 C+0 HETATM 71 O UNK 0 -4.104 0.929 5.125 0.00 0.00 O+0 HETATM 72 C UNK 0 -2.180 -0.531 5.020 0.00 0.00 C+0 HETATM 73 O UNK 0 -1.736 0.075 6.238 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.992 -0.980 4.160 0.00 0.00 C+0 HETATM 75 O UNK 0 -1.524 -1.835 3.124 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.297 -3.221 3.398 0.00 0.00 C+0 HETATM 77 O UNK 0 0.033 -3.581 3.035 0.00 0.00 O+0 HETATM 78 C UNK 0 0.331 -3.368 1.651 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.846 -3.620 0.705 0.00 0.00 C+0 HETATM 80 O UNK 0 -0.370 -4.091 -0.560 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.808 -4.633 1.327 0.00 0.00 C+0 HETATM 82 O UNK 0 -2.871 -4.861 0.371 0.00 0.00 O+0 HETATM 83 C UNK 0 -3.643 -6.039 0.641 0.00 0.00 C+0 HETATM 84 O UNK 0 -3.680 -6.858 -0.540 0.00 0.00 O+0 HETATM 85 C UNK 0 -4.377 -6.267 -1.640 0.00 0.00 C+0 HETATM 86 C UNK 0 -4.293 -7.250 -2.804 0.00 0.00 C+0 HETATM 87 C UNK 0 -5.835 -5.948 -1.270 0.00 0.00 C+0 HETATM 88 O UNK 0 -6.533 -5.270 -2.323 0.00 0.00 O+0 HETATM 89 C UNK 0 -5.842 -5.031 -0.044 0.00 0.00 C+0 HETATM 90 O UNK 0 -7.197 -4.745 0.348 0.00 0.00 O+0 HETATM 91 C UNK 0 -5.063 -5.658 1.111 0.00 0.00 C+0 HETATM 92 O UNK 0 -5.769 -6.834 1.567 0.00 0.00 O+0 HETATM 93 C UNK 0 -6.299 -6.623 2.877 0.00 0.00 C+0 HETATM 94 O UNK 0 -5.217 -6.683 3.801 0.00 0.00 O+0 HETATM 95 C UNK 0 -5.583 -6.506 5.176 0.00 0.00 C+0 HETATM 96 C UNK 0 -5.956 -5.044 5.478 0.00 0.00 C+0 HETATM 97 O UNK 0 -4.914 -4.165 5.024 0.00 0.00 O+0 HETATM 98 C UNK 0 -6.645 -7.532 5.601 0.00 0.00 C+0 HETATM 99 O UNK 0 -7.153 -7.249 6.908 0.00 0.00 O+0 HETATM 100 C UNK 0 -7.815 -7.590 4.607 0.00 0.00 C+0 HETATM 101 O UNK 0 -8.651 -8.705 4.959 0.00 0.00 O+0 HETATM 102 C UNK 0 -7.317 -7.736 3.171 0.00 0.00 C+0 HETATM 103 O UNK 0 -6.720 -9.043 3.034 0.00 0.00 O+0 HETATM 104 C UNK 0 -2.348 -4.077 2.654 0.00 0.00 C+0 HETATM 105 O UNK 0 -2.741 -5.196 3.462 0.00 0.00 O+0 HETATM 106 H UNK 0 1.456 0.302 4.774 0.00 0.00 H+0 HETATM 107 H UNK 0 0.176 1.436 5.235 0.00 0.00 H+0 HETATM 108 H UNK 0 1.164 1.777 3.829 0.00 0.00 H+0 HETATM 109 H UNK 0 0.318 -0.192 2.650 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.802 2.194 4.523 0.00 0.00 H+0 HETATM 111 H UNK 0 -1.426 3.394 2.143 0.00 0.00 H+0 HETATM 112 H UNK 0 -4.208 4.407 1.449 0.00 0.00 H+0 HETATM 113 H UNK 0 -6.038 2.271 -2.321 0.00 0.00 H+0 HETATM 114 H UNK 0 -5.256 0.891 -3.051 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.960 1.241 -0.105 0.00 0.00 H+0 HETATM 116 H UNK 0 -6.747 0.178 -1.254 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.464 -1.199 -2.694 0.00 0.00 H+0 HETATM 118 H UNK 0 -4.057 -2.393 -1.465 0.00 0.00 H+0 HETATM 119 H UNK 0 -5.751 -2.046 -1.840 0.00 0.00 H+0 HETATM 120 H UNK 0 -4.553 -1.975 0.990 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.287 -0.453 1.512 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.239 -1.618 0.583 0.00 0.00 H+0 HETATM 123 H UNK 0 -3.345 0.631 0.535 0.00 0.00 H+0 HETATM 124 H UNK 0 -2.671 -0.765 -0.288 0.00 0.00 H+0 HETATM 125 H UNK 0 -2.880 0.338 -2.447 0.00 0.00 H+0 HETATM 126 H UNK 0 -0.961 0.450 0.328 0.00 0.00 H+0 HETATM 127 H UNK 0 0.955 2.068 0.537 0.00 0.00 H+0 HETATM 128 H UNK 0 1.388 0.484 -0.085 0.00 0.00 H+0 HETATM 129 H UNK 0 1.503 1.212 -2.329 0.00 0.00 H+0 HETATM 130 H UNK 0 2.606 3.245 0.551 0.00 0.00 H+0 HETATM 131 H UNK 0 3.180 4.455 -0.590 0.00 0.00 H+0 HETATM 132 H UNK 0 4.274 3.325 0.139 0.00 0.00 H+0 HETATM 133 H UNK 0 3.630 0.783 -0.135 0.00 0.00 H+0 HETATM 134 H UNK 0 3.461 0.316 -1.826 0.00 0.00 H+0 HETATM 135 H UNK 0 5.731 0.153 -1.325 0.00 0.00 H+0 HETATM 136 H UNK 0 6.928 1.811 -0.464 0.00 0.00 H+0 HETATM 137 H UNK 0 5.521 1.104 -3.496 0.00 0.00 H+0 HETATM 138 H UNK 0 7.333 0.059 -3.296 0.00 0.00 H+0 HETATM 139 H UNK 0 10.114 0.273 -0.462 0.00 0.00 H+0 HETATM 140 H UNK 0 9.631 2.939 -1.891 0.00 0.00 H+0 HETATM 141 H UNK 0 9.222 2.532 -0.232 0.00 0.00 H+0 HETATM 142 H UNK 0 11.175 3.593 -0.304 0.00 0.00 H+0 HETATM 143 H UNK 0 11.712 1.005 -2.501 0.00 0.00 H+0 HETATM 144 H UNK 0 12.025 -1.158 -2.806 0.00 0.00 H+0 HETATM 145 H UNK 0 9.832 -0.778 -4.076 0.00 0.00 H+0 HETATM 146 H UNK 0 11.186 -1.320 -5.668 0.00 0.00 H+0 HETATM 147 H UNK 0 14.713 -0.449 -4.945 0.00 0.00 H+0 HETATM 148 H UNK 0 14.544 -2.017 -4.150 0.00 0.00 H+0 HETATM 149 H UNK 0 15.060 -2.354 -6.571 0.00 0.00 H+0 HETATM 150 H UNK 0 13.705 -3.826 -5.470 0.00 0.00 H+0 HETATM 151 H UNK 0 12.742 -1.759 -7.969 0.00 0.00 H+0 HETATM 152 H UNK 0 13.901 -0.030 -8.804 0.00 0.00 H+0 HETATM 153 H UNK 0 13.263 0.813 -6.428 0.00 0.00 H+0 HETATM 154 H UNK 0 11.000 0.997 -7.114 0.00 0.00 H+0 HETATM 155 H UNK 0 9.371 2.235 -3.923 0.00 0.00 H+0 HETATM 156 H UNK 0 7.723 1.817 -5.335 0.00 0.00 H+0 HETATM 157 H UNK 0 5.078 5.277 -2.507 0.00 0.00 H+0 HETATM 158 H UNK 0 6.675 4.549 -2.554 0.00 0.00 H+0 HETATM 159 H UNK 0 5.622 4.213 -1.209 0.00 0.00 H+0 HETATM 160 H UNK 0 5.000 4.442 -4.874 0.00 0.00 H+0 HETATM 161 H UNK 0 4.727 2.730 -5.205 0.00 0.00 H+0 HETATM 162 H UNK 0 7.182 3.926 -4.474 0.00 0.00 H+0 HETATM 163 H UNK 0 3.235 2.174 -3.568 0.00 0.00 H+0 HETATM 164 H UNK 0 2.971 4.583 -4.234 0.00 0.00 H+0 HETATM 165 H UNK 0 2.708 5.009 -2.564 0.00 0.00 H+0 HETATM 166 H UNK 0 1.170 3.067 -4.307 0.00 0.00 H+0 HETATM 167 H UNK 0 0.595 4.635 -3.790 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.264 5.103 -1.650 0.00 0.00 H+0 HETATM 169 H UNK 0 1.160 4.680 -0.777 0.00 0.00 H+0 HETATM 170 H UNK 0 -0.355 3.916 -0.343 0.00 0.00 H+0 HETATM 171 H UNK 0 0.160 0.826 -3.799 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.562 0.795 -4.037 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.626 2.065 -4.784 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.027 4.218 -2.164 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.707 3.976 -3.871 0.00 0.00 H+0 HETATM 176 H UNK 0 -4.088 3.822 -3.212 0.00 0.00 H+0 HETATM 177 H UNK 0 -3.369 2.790 -5.037 0.00 0.00 H+0 HETATM 178 H UNK 0 -1.681 7.135 1.145 0.00 0.00 H+0 HETATM 179 H UNK 0 -0.742 5.721 1.570 0.00 0.00 H+0 HETATM 180 H UNK 0 -3.391 6.549 2.879 0.00 0.00 H+0 HETATM 181 H UNK 0 -2.107 7.015 4.657 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.513 4.567 4.162 0.00 0.00 H+0 HETATM 183 H UNK 0 -3.775 3.723 4.480 0.00 0.00 H+0 HETATM 184 H UNK 0 -3.562 -0.079 3.420 0.00 0.00 H+0 HETATM 185 H UNK 0 -4.698 1.455 4.555 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.784 -1.399 5.313 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.547 0.425 6.663 0.00 0.00 H+0 HETATM 188 H UNK 0 -0.253 -1.519 4.767 0.00 0.00 H+0 HETATM 189 H UNK 0 -1.407 -3.405 4.475 0.00 0.00 H+0 HETATM 190 H UNK 0 1.173 -4.022 1.401 0.00 0.00 H+0 HETATM 191 H UNK 0 0.700 -2.344 1.522 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.377 -2.683 0.503 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.149 -4.482 -1.004 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.276 -5.584 1.469 0.00 0.00 H+0 HETATM 195 H UNK 0 -3.166 -6.666 1.402 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.856 -5.351 -1.949 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.801 -8.189 -2.559 0.00 0.00 H+0 HETATM 198 H UNK 0 -3.248 -7.503 -3.013 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.736 -6.838 -3.716 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.396 -6.863 -1.043 0.00 0.00 H+0 HETATM 201 H UNK 0 -6.664 -5.912 -3.044 0.00 0.00 H+0 HETATM 202 H UNK 0 -5.398 -4.066 -0.308 0.00 0.00 H+0 HETATM 203 H UNK 0 -7.651 -4.526 -0.491 0.00 0.00 H+0 HETATM 204 H UNK 0 -4.998 -4.914 1.913 0.00 0.00 H+0 HETATM 205 H UNK 0 -6.801 -5.649 2.924 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.669 -6.709 5.749 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.082 -4.890 6.555 0.00 0.00 H+0 HETATM 208 H UNK 0 -6.878 -4.744 4.972 0.00 0.00 H+0 HETATM 209 H UNK 0 -5.155 -3.281 5.358 0.00 0.00 H+0 HETATM 210 H UNK 0 -6.177 -8.523 5.654 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.889 -7.881 7.040 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.435 -6.692 4.708 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.246 -9.478 4.509 0.00 0.00 H+0 HETATM 214 H UNK 0 -8.147 -7.708 2.458 0.00 0.00 H+0 HETATM 215 H UNK 0 -6.056 -8.945 2.320 0.00 0.00 H+0 HETATM 216 H UNK 0 -3.252 -3.483 2.476 0.00 0.00 H+0 HETATM 217 H UNK 0 -3.474 -4.906 4.051 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 74 3 1 109 CONECT 3 2 4 CONECT 4 3 70 5 110 CONECT 5 4 6 CONECT 6 68 7 5 111 CONECT 7 64 6 8 112 CONECT 8 9 7 CONECT 9 11 8 10 CONECT 10 9 CONECT 11 62 18 12 9 CONECT 12 11 13 113 114 CONECT 13 12 14 115 116 CONECT 14 13 17 15 16 CONECT 15 14 117 118 119 CONECT 16 14 120 121 122 CONECT 17 18 14 123 124 CONECT 18 19 11 17 125 CONECT 19 20 59 18 CONECT 20 19 21 126 CONECT 21 22 20 127 128 CONECT 22 23 57 21 129 CONECT 23 25 54 22 24 CONECT 24 23 130 131 132 CONECT 25 26 23 133 134 CONECT 26 28 25 27 135 CONECT 27 26 136 CONECT 28 26 50 29 137 CONECT 29 30 28 CONECT 30 48 31 29 138 CONECT 31 30 32 CONECT 32 31 35 33 139 CONECT 33 34 32 140 141 CONECT 34 33 142 CONECT 35 32 37 36 143 CONECT 36 35 144 CONECT 37 48 35 38 145 CONECT 38 39 37 CONECT 39 46 38 40 146 CONECT 40 41 39 CONECT 41 40 42 147 148 CONECT 42 41 44 43 149 CONECT 43 42 150 CONECT 44 46 42 45 151 CONECT 45 44 152 CONECT 46 44 39 47 153 CONECT 47 46 154 CONECT 48 37 30 49 155 CONECT 49 48 156 CONECT 50 28 54 51 52 CONECT 51 50 157 158 159 CONECT 52 50 53 160 161 CONECT 53 52 162 CONECT 54 50 23 55 163 CONECT 55 54 56 164 165 CONECT 56 55 57 166 167 CONECT 57 56 22 59 58 CONECT 58 57 168 169 170 CONECT 59 57 19 61 60 CONECT 60 59 171 172 173 CONECT 61 59 62 174 175 CONECT 62 61 11 63 176 CONECT 63 62 177 CONECT 64 65 7 CONECT 65 66 64 178 179 CONECT 66 68 65 67 180 CONECT 67 66 181 CONECT 68 6 66 69 182 CONECT 69 68 183 CONECT 70 72 4 71 184 CONECT 71 70 185 CONECT 72 70 74 73 186 CONECT 73 72 187 CONECT 74 72 2 75 188 CONECT 75 74 76 CONECT 76 104 77 75 189 CONECT 77 78 76 CONECT 78 79 77 190 191 CONECT 79 81 78 80 192 CONECT 80 79 193 CONECT 81 104 79 82 194 CONECT 82 81 83 CONECT 83 84 91 82 195 CONECT 84 85 83 CONECT 85 87 84 86 196 CONECT 86 85 197 198 199 CONECT 87 89 85 88 200 CONECT 88 87 201 CONECT 89 91 87 90 202 CONECT 90 89 203 CONECT 91 89 83 92 204 CONECT 92 93 91 CONECT 93 102 94 92 205 CONECT 94 93 95 CONECT 95 94 98 96 206 CONECT 96 95 97 207 208 CONECT 97 96 209 CONECT 98 95 100 99 210 CONECT 99 98 211 CONECT 100 101 98 102 212 CONECT 101 100 213 CONECT 102 93 100 103 214 CONECT 103 102 215 CONECT 104 76 81 105 216 CONECT 105 104 217 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 4 CONECT 111 6 CONECT 112 7 CONECT 113 12 CONECT 114 12 CONECT 115 13 CONECT 116 13 CONECT 117 15 CONECT 118 15 CONECT 119 15 CONECT 120 16 CONECT 121 16 CONECT 122 16 CONECT 123 17 CONECT 124 17 CONECT 125 18 CONECT 126 20 CONECT 127 21 CONECT 128 21 CONECT 129 22 CONECT 130 24 CONECT 131 24 CONECT 132 24 CONECT 133 25 CONECT 134 25 CONECT 135 26 CONECT 136 27 CONECT 137 28 CONECT 138 30 CONECT 139 32 CONECT 140 33 CONECT 141 33 CONECT 142 34 CONECT 143 35 CONECT 144 36 CONECT 145 37 CONECT 146 39 CONECT 147 41 CONECT 148 41 CONECT 149 42 CONECT 150 43 CONECT 151 44 CONECT 152 45 CONECT 153 46 CONECT 154 47 CONECT 155 48 CONECT 156 49 CONECT 157 51 CONECT 158 51 CONECT 159 51 CONECT 160 52 CONECT 161 52 CONECT 162 53 CONECT 163 54 CONECT 164 55 CONECT 165 55 CONECT 166 56 CONECT 167 56 CONECT 168 58 CONECT 169 58 CONECT 170 58 CONECT 171 60 CONECT 172 60 CONECT 173 60 CONECT 174 61 CONECT 175 61 CONECT 176 62 CONECT 177 63 CONECT 178 65 CONECT 179 65 CONECT 180 66 CONECT 181 67 CONECT 182 68 CONECT 183 69 CONECT 184 70 CONECT 185 71 CONECT 186 72 CONECT 187 73 CONECT 188 74 CONECT 189 76 CONECT 190 78 CONECT 191 78 CONECT 192 79 CONECT 193 80 CONECT 194 81 CONECT 195 83 CONECT 196 85 CONECT 197 86 CONECT 198 86 CONECT 199 86 CONECT 200 87 CONECT 201 88 CONECT 202 89 CONECT 203 90 CONECT 204 91 CONECT 205 93 CONECT 206 95 CONECT 207 96 CONECT 208 96 CONECT 209 97 CONECT 210 98 CONECT 211 99 CONECT 212 100 CONECT 213 101 CONECT 214 102 CONECT 215 103 CONECT 216 104 CONECT 217 105 MASTER 0 0 0 0 0 0 0 0 217 0 456 0 END SMILES for NP0026785 (Conyzasaponin L)[H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(OC(=O)[C@]67C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]6([H])C6=C([H])C([H])([H])[C@]8([H])[C@@]9(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]%11([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%11([H])O[H])[C@@]%10([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]9([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@]6(C([H])([H])[H])C([H])([H])[C@@]7([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]5([H])O[H])O[C@@]4([H])C([H])([H])[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0026785 (Conyzasaponin L)InChI=1S/C69H112O36/c1-24-37(78)43(84)54(103-59-46(87)42(83)40(81)32(18-70)97-59)62(95-24)100-51-31(76)22-93-57(48(51)89)99-50-25(2)96-58(47(88)44(50)85)102-53-39(80)30(75)21-94-61(53)105-63(91)69-14-13-64(3,4)15-27(69)26-9-10-35-65(5)16-28(73)55(66(6,23-72)34(65)11-12-67(35,7)68(26,8)17-36(69)77)104-60-49(90)52(41(82)33(19-71)98-60)101-56-45(86)38(79)29(74)20-92-56/h9,24-25,27-62,70-90H,10-23H2,1-8H3/t24-,25-,27+,28-,29+,30-,31+,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44-,45+,46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69+/m0/s1 3D Structure for NP0026785 (Conyzasaponin L) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C69H112O36 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1517.6190 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1516.69333 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4R,5S)-3-{[(2S,3R,4S,5R,6S)-5-{[(2S,3R,4S,5R)-4-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,5-dihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aR,9R,10R,11S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])[C@]([H])(O[H])C([H])([H])O[C@@]([H])(O[C@]4([H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@@]5([H])[C@]([H])(OC(=O)[C@]67C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]6([H])C6=C([H])C([H])([H])[C@]8([H])[C@@]9(C([H])([H])[H])C([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]%10([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]%11([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%11([H])O[H])[C@@]%10([H])O[H])[C@@](C([H])([H])[H])(C([H])([H])O[H])[C@]9([H])C([H])([H])C([H])([H])[C@@]8(C([H])([H])[H])[C@]6(C([H])([H])[H])C([H])([H])[C@@]7([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]5([H])O[H])O[C@@]4([H])C([H])([H])[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C69H112O36/c1-24-37(78)43(84)54(103-59-46(87)42(83)40(81)32(18-70)97-59)62(95-24)100-51-31(76)22-93-57(48(51)89)99-50-25(2)96-58(47(88)44(50)85)102-53-39(80)30(75)21-94-61(53)105-63(91)69-14-13-64(3,4)15-27(69)26-9-10-35-65(5)16-28(73)55(66(6,23-72)34(65)11-12-67(35,7)68(26,8)17-36(69)77)104-60-49(90)52(41(82)33(19-71)98-60)101-56-45(86)38(79)29(74)20-92-56/h9,24-25,27-62,70-90H,10-23H2,1-8H3/t24-,25-,27+,28-,29+,30-,31+,32-,33+,34+,35+,36+,37-,38-,39+,40+,41+,42-,43+,44-,45+,46-,47+,48+,49+,50-,51-,52-,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-,67+,68+,69+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | RGVLCQHWHWBIKL-ZIZLOFNVSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
