Showing NP-Card for cauloside H (NP0025315)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:28:12 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:11 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025315 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | cauloside H | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | cauloside H is found in CCaulophyllum thalictroides (L.) Michx. (Berberidaceae) and Caulophyllum thalictroides L. Michx. . cauloside H was first documented in 2008 (Ali, Z., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025315 (cauloside H)
Mrv1652306192119283D
183192 0 0 0 0 999 V2000
5.5000 -1.9966 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 -0.6112 -1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3446 0.2345 -2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 1.5965 -2.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0848 2.2101 -2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 2.7073 -3.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6947 3.7737 -3.6391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9353 5.0217 -4.5066 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1483 5.6637 -4.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 3.2020 -3.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 2.6474 -5.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6693 3.6519 -6.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 3.9478 -5.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2398 4.9616 -6.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6686 5.0618 -6.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 5.6932 -5.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3307 4.7371 -4.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 5.0805 -3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 6.1692 -3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 3.9833 -2.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5097 4.4194 -1.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1826 5.6345 -0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7471 5.6580 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8084 5.9601 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 6.7824 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 4.2937 -0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0392 3.7972 -1.6443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4517 2.3813 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 2.2540 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 0.9657 -1.9199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2060 -0.3080 -1.7265 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5914 -1.6665 -1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3675 -1.6524 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -1.8094 -0.8957 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1745 -2.0543 0.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1829 -2.7622 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2371 -3.4786 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 -2.8239 2.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4215 -1.6026 3.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 -1.8231 4.2373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0036 -2.3422 5.5478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9356 -3.2318 6.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -3.0700 5.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5688 -3.9492 6.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 -3.8335 3.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5125 -4.5201 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -5.8960 4.1493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2851 -6.6731 2.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 -8.0854 3.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0034 -8.7828 1.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7442 -8.3512 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -8.5418 3.8492 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5887 -9.9333 4.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 -7.7320 5.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1740 -8.0465 5.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 -6.2315 4.8441 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9077 -5.5173 6.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -3.7403 -0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6545 -4.8715 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -4.5208 -0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8587 -3.6728 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 -2.9574 -1.9764 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6640 -2.6777 -2.7048 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4063 -1.4421 -2.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6204 -0.1208 -2.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5184 0.1765 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 1.1398 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6633 0.8404 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 1.4402 -2.3065 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7822 2.6949 -3.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0885 2.8273 -3.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 6.9215 -5.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2157 8.0124 -4.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 7.4254 -6.2083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2266 8.5795 -5.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 6.3384 -6.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9899 6.7406 -7.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 2.0107 -5.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0929 0.8846 -6.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 1.5389 -4.6657 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5079 0.9008 -5.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 1.6565 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1921 1.2131 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 0.7640 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4832 0.6936 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -0.6589 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9499 -1.4268 0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -2.6919 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -1.9370 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5136 -2.4116 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4380 -0.2390 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1082 2.1211 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 3.1733 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 4.1221 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 5.7284 -4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 4.7842 -5.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 6.4890 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 1.8625 -5.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 4.3409 -4.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 3.0313 -5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 4.5544 -7.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 6.0077 -5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 4.6438 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 3.5860 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 6.5596 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9178 5.6396 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 5.9936 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 5.1920 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 6.9260 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 6.6647 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 6.8073 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 7.7632 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 4.3418 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5711 3.5641 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 4.4444 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 3.1439 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 0.9958 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 0.9629 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -0.3322 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -2.5767 -3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -0.8374 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -1.5884 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -0.9327 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 -2.6297 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -2.6135 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 -1.0940 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -2.0064 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -2.5624 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 -2.5029 3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -0.8684 4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -1.5154 6.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -3.7533 6.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -2.3480 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -4.2858 6.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -4.5634 3.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -6.0859 4.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -8.3020 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -9.8704 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 -8.5223 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 -7.3755 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -8.3877 3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -10.1323 4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -8.0101 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -9.0137 5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -5.9123 4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -5.8784 6.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -5.6128 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -5.4065 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -4.5111 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 -5.1885 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -5.1563 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -4.2446 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -3.6860 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 -3.5442 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 -2.5711 -3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -1.5938 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 -1.3942 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 1.1281 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 0.2127 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 -0.5873 -4.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 0.7533 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 -0.0661 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 1.6349 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 1.5325 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 0.5952 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 2.5311 -4.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7551 2.5928 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 6.6670 -4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 7.6266 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 7.7650 -7.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 9.1471 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 6.2908 -5.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 7.6682 -7.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 2.7105 -6.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 0.4505 -6.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.7608 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 0.4325 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 2.6842 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3633 0.5618 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 1.1790 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4523 0.8014 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8565 -1.1435 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 -1.2143 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
18 19 2 0 0 0 0
43 44 1 0 0 0 0
18 17 1 0 0 0 0
45 46 1 0 0 0 0
58 59 1 6 0 0 0
60 61 1 0 0 0 0
38 45 1 0 0 0 0
45 43 1 0 0 0 0
43 41 1 0 0 0 0
41 40 1 0 0 0 0
31 30 1 0 0 0 0
65 67 1 0 0 0 0
28 29 2 0 0 0 0
32 62 1 0 0 0 0
27 20 1 0 0 0 0
32 31 1 0 0 0 0
62 63 1 0 0 0 0
82 84 1 0 0 0 0
84 86 1 0 0 0 0
86 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 82 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
86 87 1 0 0 0 0
84 85 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
35 36 1 0 0 0 0
35 34 1 0 0 0 0
36 58 1 0 0 0 0
58 62 1 0 0 0 0
32 34 1 0 0 0 0
27 26 1 0 0 0 0
20 18 1 6 0 0 0
20 21 1 0 0 0 0
16 72 1 0 0 0 0
72 74 1 0 0 0 0
74 76 1 0 0 0 0
76 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
76 77 1 0 0 0 0
74 75 1 0 0 0 0
72 73 1 0 0 0 0
65 66 1 6 0 0 0
13 12 1 0 0 0 0
16 17 1 0 0 0 0
21 22 1 0 0 0 0
32 33 1 6 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
67 68 1 1 0 0 0
28 67 1 0 0 0 0
23 24 1 1 0 0 0
28 27 1 0 0 0 0
36 37 1 0 0 0 0
11 78 1 0 0 0 0
78 80 1 0 0 0 0
80 6 1 0 0 0 0
6 7 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
6 5 1 0 0 0 0
80 81 1 0 0 0 0
78 79 1 0 0 0 0
67 69 1 0 0 0 0
8 9 1 0 0 0 0
11 12 1 0 0 0 0
69 70 1 0 0 0 0
29 30 1 0 0 0 0
70 20 1 0 0 0 0
31 65 1 0 0 0 0
40 39 1 0 0 0 0
58 60 1 0 0 0 0
39 38 1 0 0 0 0
70 71 1 0 0 0 0
23 25 1 0 0 0 0
47 56 1 0 0 0 0
56 54 1 0 0 0 0
54 52 1 0 0 0 0
52 49 1 0 0 0 0
49 48 1 0 0 0 0
48 47 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
41 42 1 0 0 0 0
50 51 1 0 0 0 0
38 37 1 0 0 0 0
82 83 1 0 0 0 0
14 13 1 0 0 0 0
7 8 1 0 0 0 0
49 50 1 0 0 0 0
47 46 1 0 0 0 0
38128 1 6 0 0 0
41131 1 1 0 0 0
42132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 0 0 0 0
45135 1 1 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
27115 1 6 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
70166 1 6 0 0 0
31119 1 1 0 0 0
62153 1 6 0 0 0
63154 1 0 0 0 0
63155 1 0 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
35125 1 0 0 0 0
35126 1 0 0 0 0
36127 1 1 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
68161 1 0 0 0 0
68162 1 0 0 0 0
68163 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
29116 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
71167 1 0 0 0 0
25110 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
61152 1 0 0 0 0
83179 1 0 0 0 0
82178 1 1 0 0 0
2 91 1 1 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
4 92 1 6 0 0 0
86182 1 6 0 0 0
87183 1 0 0 0 0
84180 1 1 0 0 0
85181 1 0 0 0 0
16102 1 6 0 0 0
76172 1 1 0 0 0
77173 1 0 0 0 0
74170 1 6 0 0 0
75171 1 0 0 0 0
72168 1 1 0 0 0
73169 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 6 0 0 0
11 98 1 1 0 0 0
6 93 1 6 0 0 0
80176 1 1 0 0 0
81177 1 0 0 0 0
78174 1 6 0 0 0
79175 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
7 94 1 1 0 0 0
9 97 1 0 0 0 0
47136 1 1 0 0 0
52141 1 6 0 0 0
53142 1 0 0 0 0
54143 1 1 0 0 0
55144 1 0 0 0 0
56145 1 6 0 0 0
57146 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
49137 1 1 0 0 0
51140 1 0 0 0 0
M END
3D MOL for NP0025315 (cauloside H)
RDKit 3D
183192 0 0 0 0 0 0 0 0999 V2000
5.5000 -1.9966 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 -0.6112 -1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3446 0.2345 -2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 1.5965 -2.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0848 2.2101 -2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 2.7073 -3.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6947 3.7737 -3.6391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9353 5.0217 -4.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 5.6637 -4.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 3.2020 -3.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 2.6474 -5.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6693 3.6519 -6.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 3.9478 -5.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 4.9616 -6.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6686 5.0618 -6.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 5.6932 -5.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3307 4.7371 -4.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 5.0805 -3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 6.1692 -3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 3.9833 -2.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5097 4.4194 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 5.6345 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 5.6580 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8084 5.9601 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 6.7824 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 4.2937 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 3.7972 -1.6443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4517 2.3813 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 2.2540 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 0.9657 -1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 -0.3080 -1.7265 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5914 -1.6665 -1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3675 -1.6524 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -1.8094 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 -2.0543 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1829 -2.7622 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2371 -3.4786 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 -2.8239 2.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4215 -1.6026 3.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 -1.8231 4.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 -2.3422 5.5478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9356 -3.2318 6.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -3.0700 5.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5688 -3.9492 6.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 -3.8335 3.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5125 -4.5201 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -5.8960 4.1493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2851 -6.6731 2.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 -8.0854 3.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0034 -8.7828 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -8.3512 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -8.5418 3.8492 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5887 -9.9333 4.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 -7.7320 5.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1740 -8.0465 5.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 -6.2315 4.8441 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9077 -5.5173 6.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -3.7403 -0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6545 -4.8715 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -4.5208 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -3.6728 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 -2.9574 -1.9764 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6640 -2.6777 -2.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 -1.4421 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -0.1208 -2.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5184 0.1765 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 1.1398 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6633 0.8404 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 1.4402 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7822 2.6949 -3.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0885 2.8273 -3.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 6.9215 -5.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2157 8.0124 -4.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 7.4254 -6.2083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2266 8.5795 -5.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 6.3384 -6.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9899 6.7406 -7.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 2.0107 -5.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0929 0.8846 -6.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 1.5389 -4.6657 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5079 0.9008 -5.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 1.6565 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1921 1.2131 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 0.7640 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4832 0.6936 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -0.6589 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9499 -1.4268 0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -2.6919 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -1.9370 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5136 -2.4116 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4380 -0.2390 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1082 2.1211 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 3.1733 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 4.1221 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 5.7284 -4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 4.7842 -5.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 6.4890 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 1.8625 -5.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 4.3409 -4.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 3.0313 -5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 4.5544 -7.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 6.0077 -5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 4.6438 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 3.5860 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 6.5596 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9178 5.6396 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 5.9936 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 5.1920 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 6.9260 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 6.6647 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 6.8073 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 7.7632 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 4.3418 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5711 3.5641 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 4.4444 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 3.1439 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 0.9958 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 0.9629 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -0.3322 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -2.5767 -3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -0.8374 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -1.5884 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -0.9327 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 -2.6297 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -2.6135 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 -1.0940 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -2.0064 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -2.5624 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 -2.5029 3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -0.8684 4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -1.5154 6.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -3.7533 6.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -2.3480 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -4.2858 6.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -4.5634 3.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -6.0859 4.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -8.3020 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -9.8704 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 -8.5223 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 -7.3755 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -8.3877 3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -10.1323 4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -8.0101 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -9.0137 5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -5.9123 4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -5.8784 6.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -5.6128 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -5.4065 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -4.5111 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 -5.1885 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -5.1563 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -4.2446 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -3.6860 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 -3.5442 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 -2.5711 -3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -1.5938 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 -1.3942 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 1.1281 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 0.2127 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 -0.5873 -4.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 0.7533 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 -0.0661 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 1.6349 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 1.5325 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 0.5952 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 2.5311 -4.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7551 2.5928 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 6.6670 -4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 7.6266 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 7.7650 -7.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 9.1471 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 6.2908 -5.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 7.6682 -7.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 2.7105 -6.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 0.4505 -6.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.7608 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 0.4325 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 2.6842 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3633 0.5618 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 1.1790 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4523 0.8014 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8565 -1.1435 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 -1.2143 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
18 19 2 0
43 44 1 0
18 17 1 0
45 46 1 0
58 59 1 6
60 61 1 0
38 45 1 0
45 43 1 0
43 41 1 0
41 40 1 0
31 30 1 0
65 67 1 0
28 29 2 0
32 62 1 0
27 20 1 0
32 31 1 0
62 63 1 0
82 84 1 0
84 86 1 0
86 2 1 0
2 3 1 0
3 4 1 0
4 82 1 0
4 5 1 0
2 1 1 0
86 87 1 0
84 85 1 0
63 64 1 0
64 65 1 0
35 36 1 0
35 34 1 0
36 58 1 0
58 62 1 0
32 34 1 0
27 26 1 0
20 18 1 6
20 21 1 0
16 72 1 0
72 74 1 0
74 76 1 0
76 14 1 0
14 15 1 0
15 16 1 0
76 77 1 0
74 75 1 0
72 73 1 0
65 66 1 6
13 12 1 0
16 17 1 0
21 22 1 0
32 33 1 6
22 23 1 0
23 26 1 0
67 68 1 1
28 67 1 0
23 24 1 1
28 27 1 0
36 37 1 0
11 78 1 0
78 80 1 0
80 6 1 0
6 7 1 0
7 10 1 0
10 11 1 0
6 5 1 0
80 81 1 0
78 79 1 0
67 69 1 0
8 9 1 0
11 12 1 0
69 70 1 0
29 30 1 0
70 20 1 0
31 65 1 0
40 39 1 0
58 60 1 0
39 38 1 0
70 71 1 0
23 25 1 0
47 56 1 0
56 54 1 0
54 52 1 0
52 49 1 0
49 48 1 0
48 47 1 0
52 53 1 0
54 55 1 0
56 57 1 0
41 42 1 0
50 51 1 0
38 37 1 0
82 83 1 0
14 13 1 0
7 8 1 0
49 50 1 0
47 46 1 0
38128 1 6
41131 1 1
42132 1 0
43133 1 6
44134 1 0
45135 1 1
40129 1 0
40130 1 0
27115 1 6
21103 1 0
21104 1 0
22105 1 0
22106 1 0
26113 1 0
26114 1 0
69164 1 0
69165 1 0
70166 1 6
31119 1 1
62153 1 6
63154 1 0
63155 1 0
64156 1 0
64157 1 0
35125 1 0
35126 1 0
36127 1 1
34123 1 0
34124 1 0
66158 1 0
66159 1 0
66160 1 0
33120 1 0
33121 1 0
33122 1 0
68161 1 0
68162 1 0
68163 1 0
24107 1 0
24108 1 0
24109 1 0
30117 1 0
30118 1 0
29116 1 0
60150 1 0
60151 1 0
71167 1 0
25110 1 0
25111 1 0
25112 1 0
59147 1 0
59148 1 0
59149 1 0
61152 1 0
83179 1 0
82178 1 1
2 91 1 1
1 88 1 0
1 89 1 0
1 90 1 0
4 92 1 6
86182 1 6
87183 1 0
84180 1 1
85181 1 0
16102 1 6
76172 1 1
77173 1 0
74170 1 6
75171 1 0
72168 1 1
73169 1 0
13 99 1 0
13100 1 0
14101 1 6
11 98 1 1
6 93 1 6
80176 1 1
81177 1 0
78174 1 6
79175 1 0
8 95 1 0
8 96 1 0
7 94 1 1
9 97 1 0
47136 1 1
52141 1 6
53142 1 0
54143 1 1
55144 1 0
56145 1 6
57146 1 0
50138 1 0
50139 1 0
49137 1 1
51140 1 0
M END
3D SDF for NP0025315 (cauloside H)
Mrv1652306192119283D
183192 0 0 0 0 999 V2000
5.5000 -1.9966 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 -0.6112 -1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3446 0.2345 -2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 1.5965 -2.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0848 2.2101 -2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 2.7073 -3.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6947 3.7737 -3.6391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9353 5.0217 -4.5066 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1483 5.6637 -4.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 3.2020 -3.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 2.6474 -5.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6693 3.6519 -6.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 3.9478 -5.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2398 4.9616 -6.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6686 5.0618 -6.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 5.6932 -5.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3307 4.7371 -4.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 5.0805 -3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 6.1692 -3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 3.9833 -2.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5097 4.4194 -1.4306 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1826 5.6345 -0.5475 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7471 5.6580 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8084 5.9601 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 6.7824 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 4.2937 -0.1786 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0392 3.7972 -1.6443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4517 2.3813 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 2.2540 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 0.9657 -1.9199 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2060 -0.3080 -1.7265 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5914 -1.6665 -1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3675 -1.6524 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -1.8094 -0.8957 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1745 -2.0543 0.5186 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1829 -2.7622 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2371 -3.4786 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 -2.8239 2.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4215 -1.6026 3.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 -1.8231 4.2373 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0036 -2.3422 5.5478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9356 -3.2318 6.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -3.0700 5.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5688 -3.9492 6.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 -3.8335 3.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5125 -4.5201 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -5.8960 4.1493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2851 -6.6731 2.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 -8.0854 3.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0034 -8.7828 1.8861 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7442 -8.3512 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -8.5418 3.8492 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5887 -9.9333 4.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 -7.7320 5.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1740 -8.0465 5.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 -6.2315 4.8441 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9077 -5.5173 6.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -3.7403 -0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6545 -4.8715 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -4.5208 -0.3501 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8587 -3.6728 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 -2.9574 -1.9764 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6640 -2.6777 -2.7048 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4063 -1.4421 -2.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6204 -0.1208 -2.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5184 0.1765 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 1.1398 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6633 0.8404 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 1.4402 -2.3065 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7822 2.6949 -3.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0885 2.8273 -3.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 6.9215 -5.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2157 8.0124 -4.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 7.4254 -6.2083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2266 8.5795 -5.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 6.3384 -6.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9899 6.7406 -7.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 2.0107 -5.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0929 0.8846 -6.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 1.5389 -4.6657 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5079 0.9008 -5.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 1.6565 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1921 1.2131 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 0.7640 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4832 0.6936 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -0.6589 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9499 -1.4268 0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -2.6919 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -1.9370 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5136 -2.4116 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4380 -0.2390 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1082 2.1211 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 3.1733 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 4.1221 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 5.7284 -4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 4.7842 -5.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 6.4890 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 1.8625 -5.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 4.3409 -4.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 3.0313 -5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 4.5544 -7.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 6.0077 -5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 4.6438 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 3.5860 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 6.5596 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9178 5.6396 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 5.9936 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 5.1920 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 6.9260 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 6.6647 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 6.8073 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 7.7632 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 4.3418 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5711 3.5641 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 4.4444 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 3.1439 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 0.9958 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 0.9629 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -0.3322 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -2.5767 -3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -0.8374 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -1.5884 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -0.9327 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 -2.6297 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -2.6135 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 -1.0940 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -2.0064 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -2.5624 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 -2.5029 3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -0.8684 4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -1.5154 6.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -3.7533 6.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -2.3480 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -4.2858 6.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -4.5634 3.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -6.0859 4.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -8.3020 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -9.8704 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 -8.5223 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 -7.3755 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -8.3877 3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -10.1323 4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -8.0101 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -9.0137 5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -5.9123 4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -5.8784 6.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -5.6128 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -5.4065 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -4.5111 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 -5.1885 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -5.1563 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -4.2446 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -3.6860 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 -3.5442 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 -2.5711 -3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -1.5938 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 -1.3942 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 1.1281 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 0.2127 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 -0.5873 -4.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 0.7533 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 -0.0661 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 1.6349 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 1.5325 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 0.5952 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 2.5311 -4.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7551 2.5928 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 6.6670 -4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 7.6266 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 7.7650 -7.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 9.1471 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 6.2908 -5.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 7.6682 -7.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 2.7105 -6.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 0.4505 -6.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.7608 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 0.4325 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 2.6842 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3633 0.5618 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 1.1790 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4523 0.8014 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8565 -1.1435 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 -1.2143 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
18 19 2 0 0 0 0
43 44 1 0 0 0 0
18 17 1 0 0 0 0
45 46 1 0 0 0 0
58 59 1 6 0 0 0
60 61 1 0 0 0 0
38 45 1 0 0 0 0
45 43 1 0 0 0 0
43 41 1 0 0 0 0
41 40 1 0 0 0 0
31 30 1 0 0 0 0
65 67 1 0 0 0 0
28 29 2 0 0 0 0
32 62 1 0 0 0 0
27 20 1 0 0 0 0
32 31 1 0 0 0 0
62 63 1 0 0 0 0
82 84 1 0 0 0 0
84 86 1 0 0 0 0
86 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 82 1 0 0 0 0
4 5 1 0 0 0 0
2 1 1 0 0 0 0
86 87 1 0 0 0 0
84 85 1 0 0 0 0
63 64 1 0 0 0 0
64 65 1 0 0 0 0
35 36 1 0 0 0 0
35 34 1 0 0 0 0
36 58 1 0 0 0 0
58 62 1 0 0 0 0
32 34 1 0 0 0 0
27 26 1 0 0 0 0
20 18 1 6 0 0 0
20 21 1 0 0 0 0
16 72 1 0 0 0 0
72 74 1 0 0 0 0
74 76 1 0 0 0 0
76 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
76 77 1 0 0 0 0
74 75 1 0 0 0 0
72 73 1 0 0 0 0
65 66 1 6 0 0 0
13 12 1 0 0 0 0
16 17 1 0 0 0 0
21 22 1 0 0 0 0
32 33 1 6 0 0 0
22 23 1 0 0 0 0
23 26 1 0 0 0 0
67 68 1 1 0 0 0
28 67 1 0 0 0 0
23 24 1 1 0 0 0
28 27 1 0 0 0 0
36 37 1 0 0 0 0
11 78 1 0 0 0 0
78 80 1 0 0 0 0
80 6 1 0 0 0 0
6 7 1 0 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
6 5 1 0 0 0 0
80 81 1 0 0 0 0
78 79 1 0 0 0 0
67 69 1 0 0 0 0
8 9 1 0 0 0 0
11 12 1 0 0 0 0
69 70 1 0 0 0 0
29 30 1 0 0 0 0
70 20 1 0 0 0 0
31 65 1 0 0 0 0
40 39 1 0 0 0 0
58 60 1 0 0 0 0
39 38 1 0 0 0 0
70 71 1 0 0 0 0
23 25 1 0 0 0 0
47 56 1 0 0 0 0
56 54 1 0 0 0 0
54 52 1 0 0 0 0
52 49 1 0 0 0 0
49 48 1 0 0 0 0
48 47 1 0 0 0 0
52 53 1 0 0 0 0
54 55 1 0 0 0 0
56 57 1 0 0 0 0
41 42 1 0 0 0 0
50 51 1 0 0 0 0
38 37 1 0 0 0 0
82 83 1 0 0 0 0
14 13 1 0 0 0 0
7 8 1 0 0 0 0
49 50 1 0 0 0 0
47 46 1 0 0 0 0
38128 1 6 0 0 0
41131 1 1 0 0 0
42132 1 0 0 0 0
43133 1 6 0 0 0
44134 1 0 0 0 0
45135 1 1 0 0 0
40129 1 0 0 0 0
40130 1 0 0 0 0
27115 1 6 0 0 0
21103 1 0 0 0 0
21104 1 0 0 0 0
22105 1 0 0 0 0
22106 1 0 0 0 0
26113 1 0 0 0 0
26114 1 0 0 0 0
69164 1 0 0 0 0
69165 1 0 0 0 0
70166 1 6 0 0 0
31119 1 1 0 0 0
62153 1 6 0 0 0
63154 1 0 0 0 0
63155 1 0 0 0 0
64156 1 0 0 0 0
64157 1 0 0 0 0
35125 1 0 0 0 0
35126 1 0 0 0 0
36127 1 1 0 0 0
34123 1 0 0 0 0
34124 1 0 0 0 0
66158 1 0 0 0 0
66159 1 0 0 0 0
66160 1 0 0 0 0
33120 1 0 0 0 0
33121 1 0 0 0 0
33122 1 0 0 0 0
68161 1 0 0 0 0
68162 1 0 0 0 0
68163 1 0 0 0 0
24107 1 0 0 0 0
24108 1 0 0 0 0
24109 1 0 0 0 0
30117 1 0 0 0 0
30118 1 0 0 0 0
29116 1 0 0 0 0
60150 1 0 0 0 0
60151 1 0 0 0 0
71167 1 0 0 0 0
25110 1 0 0 0 0
25111 1 0 0 0 0
25112 1 0 0 0 0
59147 1 0 0 0 0
59148 1 0 0 0 0
59149 1 0 0 0 0
61152 1 0 0 0 0
83179 1 0 0 0 0
82178 1 1 0 0 0
2 91 1 1 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
4 92 1 6 0 0 0
86182 1 6 0 0 0
87183 1 0 0 0 0
84180 1 1 0 0 0
85181 1 0 0 0 0
16102 1 6 0 0 0
76172 1 1 0 0 0
77173 1 0 0 0 0
74170 1 6 0 0 0
75171 1 0 0 0 0
72168 1 1 0 0 0
73169 1 0 0 0 0
13 99 1 0 0 0 0
13100 1 0 0 0 0
14101 1 6 0 0 0
11 98 1 1 0 0 0
6 93 1 6 0 0 0
80176 1 1 0 0 0
81177 1 0 0 0 0
78174 1 6 0 0 0
79175 1 0 0 0 0
8 95 1 0 0 0 0
8 96 1 0 0 0 0
7 94 1 1 0 0 0
9 97 1 0 0 0 0
47136 1 1 0 0 0
52141 1 6 0 0 0
53142 1 0 0 0 0
54143 1 1 0 0 0
55144 1 0 0 0 0
56145 1 6 0 0 0
57146 1 0 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
49137 1 1 0 0 0
51140 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025315
> <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])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])OC([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/C59H96O28/c1-23-34(65)38(69)42(73)49(80-23)85-46-28(19-61)82-48(45(76)41(46)72)79-21-29-37(68)40(71)44(75)51(83-29)87-53(77)59-15-14-54(2,3)16-25(59)24-8-9-31-55(4)12-11-33(56(5,22-62)30(55)10-13-57(31,6)58(24,7)17-32(59)64)84-52-47(35(66)26(63)20-78-52)86-50-43(74)39(70)36(67)27(18-60)81-50/h8,23,25-52,60-76H,9-22H2,1-7H3/t23-,25-,26-,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-,55-,56-,57+,58+,59+/m0/s1
> <INCHI_KEY>
VRSHQLRQGYRCIM-PRUWTONSSA-N
> <FORMULA>
C59H96O28
> <MOLECULAR_WEIGHT>
1253.389
> <EXACT_MASS>
1252.608812451
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
183
> <JCHEM_AVERAGE_POLARIZABILITY>
127.65913752856655
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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>
-0.44
> <JCHEM_LOGP>
-3.590914557666667
> <ALOGPS_LOGS>
-2.59
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
10
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.081963746479492
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.6719552797103
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622842883347
> <JCHEM_POLAR_SURFACE_AREA>
453.2800000000001
> <JCHEM_REFRACTIVITY>
291.49289999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
15
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
3.23e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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 NP0025315 (cauloside H)
RDKit 3D
183192 0 0 0 0 0 0 0 0999 V2000
5.5000 -1.9966 -2.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 -0.6112 -1.9746 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3446 0.2345 -2.7423 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3597 1.5965 -2.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0848 2.2101 -2.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 2.7073 -3.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6947 3.7737 -3.6391 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9353 5.0217 -4.5066 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 5.6637 -4.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4002 3.2020 -3.8579 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1818 2.6474 -5.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6693 3.6519 -6.0361 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3009 3.9478 -5.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2398 4.9616 -6.7722 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6686 5.0618 -6.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 5.6932 -5.5231 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3307 4.7371 -4.4532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2255 5.0805 -3.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7908 6.1692 -3.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 3.9833 -2.4100 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5097 4.4194 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1826 5.6345 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7471 5.6580 0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8084 5.9601 1.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 6.7824 -0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0639 4.2937 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0392 3.7972 -1.6443 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4517 2.3813 -1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 2.2540 -1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6452 0.9657 -1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2060 -0.3080 -1.7265 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5914 -1.6665 -1.9849 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3675 -1.6524 -3.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -1.8094 -0.8957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1745 -2.0543 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1829 -2.7622 0.5911 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2371 -3.4786 1.8342 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0302 -2.8239 2.8313 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4215 -1.6026 3.2684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 -1.8231 4.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 -2.3422 5.5478 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9356 -3.2318 6.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3284 -3.0700 5.3120 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5688 -3.9492 6.4270 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2659 -3.8335 3.9847 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5125 -4.5201 3.7713 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -5.8960 4.1493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2851 -6.6731 2.9663 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2654 -8.0854 3.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0034 -8.7828 1.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7442 -8.3512 1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5900 -8.5418 3.8492 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5887 -9.9333 4.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8719 -7.7320 5.1185 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1740 -8.0465 5.6345 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7952 -6.2315 4.8441 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9077 -5.5173 6.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4232 -3.7403 -0.5863 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6545 -4.8715 -0.5809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 -4.5208 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8587 -3.6728 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3351 -2.9574 -1.9764 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6640 -2.6777 -2.7048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4063 -1.4421 -2.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6204 -0.1208 -2.3872 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5184 0.1765 -3.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3693 1.1398 -1.6545 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6633 0.8404 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7519 1.4402 -2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7822 2.6949 -3.1799 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0885 2.8273 -3.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3852 6.9215 -5.0594 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2157 8.0124 -4.6186 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5259 7.4254 -6.2083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2266 8.5795 -5.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4492 6.3384 -6.6611 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9899 6.7406 -7.9315 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 2.0107 -5.7779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0929 0.8846 -6.6030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 1.5389 -4.6657 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5079 0.9008 -5.2732 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8247 1.6565 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1921 1.2131 -0.6799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 0.7640 0.0649 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4832 0.6936 1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8780 -0.6589 -0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9499 -1.4268 0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8243 -2.6919 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2078 -1.9370 -3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5136 -2.4116 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4380 -0.2390 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1082 2.1211 -2.8905 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 3.1733 -4.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 4.1221 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1092 5.7284 -4.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9976 4.7842 -5.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2024 6.4890 -4.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 1.8625 -5.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2188 4.3409 -4.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2993 3.0313 -5.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0266 4.5544 -7.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2141 6.0077 -5.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4358 4.6438 -1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7531 3.5860 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3849 6.5596 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9178 5.6396 0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 5.9936 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 5.1920 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2896 6.9260 1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8321 6.6647 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 6.8073 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3713 7.7632 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0334 4.3418 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5711 3.5641 0.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3030 4.4444 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5133 3.1439 -1.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 0.9958 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1202 0.9629 -2.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4086 -0.3322 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -2.5767 -3.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0943 -0.8374 -3.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -1.5884 -4.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3490 -0.9327 -0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3668 -2.6297 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9329 -2.6135 1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0931 -1.0940 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9763 -2.0064 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -2.5624 2.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3603 -2.5029 3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -0.8684 4.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 -1.5154 6.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3885 -3.7533 6.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1541 -2.3480 5.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 -4.2858 6.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4447 -4.5634 3.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6354 -6.0859 4.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -8.3020 3.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9699 -9.8704 1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7678 -8.5223 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7484 -7.3755 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4155 -8.3877 3.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8011 -10.1323 4.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1675 -8.0101 5.9125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2827 -9.0137 5.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6417 -5.9123 4.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7174 -5.8784 6.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 -5.6128 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6717 -5.4065 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6673 -4.5111 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6539 -5.1885 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -5.1563 -1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5794 -4.2446 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -3.6860 -2.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 -3.5442 -2.6567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 -2.5711 -3.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -1.5938 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 -1.3942 -2.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0269 1.1281 -4.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5083 0.2127 -4.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9729 -0.5873 -4.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7571 0.7533 0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2578 -0.0661 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2619 1.6349 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 1.5325 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 0.5952 -2.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1115 2.5311 -4.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7551 2.5928 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7540 6.6670 -4.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 7.6266 -4.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1526 7.7650 -7.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 9.1471 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3113 6.2908 -5.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2738 7.6682 -7.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 2.7105 -6.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9458 0.4505 -6.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8620 0.7608 -4.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9751 0.4325 -4.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7885 2.6842 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3633 0.5618 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 1.1790 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4523 0.8014 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8565 -1.1435 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 -1.2143 1.2064 H 0 0 0 0 0 0 0 0 0 0 0 0
18 19 2 0
43 44 1 0
18 17 1 0
45 46 1 0
58 59 1 6
60 61 1 0
38 45 1 0
45 43 1 0
43 41 1 0
41 40 1 0
31 30 1 0
65 67 1 0
28 29 2 0
32 62 1 0
27 20 1 0
32 31 1 0
62 63 1 0
82 84 1 0
84 86 1 0
86 2 1 0
2 3 1 0
3 4 1 0
4 82 1 0
4 5 1 0
2 1 1 0
86 87 1 0
84 85 1 0
63 64 1 0
64 65 1 0
35 36 1 0
35 34 1 0
36 58 1 0
58 62 1 0
32 34 1 0
27 26 1 0
20 18 1 6
20 21 1 0
16 72 1 0
72 74 1 0
74 76 1 0
76 14 1 0
14 15 1 0
15 16 1 0
76 77 1 0
74 75 1 0
72 73 1 0
65 66 1 6
13 12 1 0
16 17 1 0
21 22 1 0
32 33 1 6
22 23 1 0
23 26 1 0
67 68 1 1
28 67 1 0
23 24 1 1
28 27 1 0
36 37 1 0
11 78 1 0
78 80 1 0
80 6 1 0
6 7 1 0
7 10 1 0
10 11 1 0
6 5 1 0
80 81 1 0
78 79 1 0
67 69 1 0
8 9 1 0
11 12 1 0
69 70 1 0
29 30 1 0
70 20 1 0
31 65 1 0
40 39 1 0
58 60 1 0
39 38 1 0
70 71 1 0
23 25 1 0
47 56 1 0
56 54 1 0
54 52 1 0
52 49 1 0
49 48 1 0
48 47 1 0
52 53 1 0
54 55 1 0
56 57 1 0
41 42 1 0
50 51 1 0
38 37 1 0
82 83 1 0
14 13 1 0
7 8 1 0
49 50 1 0
47 46 1 0
38128 1 6
41131 1 1
42132 1 0
43133 1 6
44134 1 0
45135 1 1
40129 1 0
40130 1 0
27115 1 6
21103 1 0
21104 1 0
22105 1 0
22106 1 0
26113 1 0
26114 1 0
69164 1 0
69165 1 0
70166 1 6
31119 1 1
62153 1 6
63154 1 0
63155 1 0
64156 1 0
64157 1 0
35125 1 0
35126 1 0
36127 1 1
34123 1 0
34124 1 0
66158 1 0
66159 1 0
66160 1 0
33120 1 0
33121 1 0
33122 1 0
68161 1 0
68162 1 0
68163 1 0
24107 1 0
24108 1 0
24109 1 0
30117 1 0
30118 1 0
29116 1 0
60150 1 0
60151 1 0
71167 1 0
25110 1 0
25111 1 0
25112 1 0
59147 1 0
59148 1 0
59149 1 0
61152 1 0
83179 1 0
82178 1 1
2 91 1 1
1 88 1 0
1 89 1 0
1 90 1 0
4 92 1 6
86182 1 6
87183 1 0
84180 1 1
85181 1 0
16102 1 6
76172 1 1
77173 1 0
74170 1 6
75171 1 0
72168 1 1
73169 1 0
13 99 1 0
13100 1 0
14101 1 6
11 98 1 1
6 93 1 6
80176 1 1
81177 1 0
78174 1 6
79175 1 0
8 95 1 0
8 96 1 0
7 94 1 1
9 97 1 0
47136 1 1
52141 1 6
53142 1 0
54143 1 1
55144 1 0
56145 1 6
57146 1 0
50138 1 0
50139 1 0
49137 1 1
51140 1 0
M END
PDB for NP0025315 (cauloside H)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 5.500 -1.997 -2.611 0.00 0.00 C+0 HETATM 2 C UNK 0 5.466 -0.611 -1.975 0.00 0.00 C+0 HETATM 3 O UNK 0 6.345 0.235 -2.742 0.00 0.00 O+0 HETATM 4 C UNK 0 6.360 1.597 -2.285 0.00 0.00 C+0 HETATM 5 O UNK 0 5.085 2.210 -2.431 0.00 0.00 O+0 HETATM 6 C UNK 0 4.812 2.707 -3.766 0.00 0.00 C+0 HETATM 7 C UNK 0 3.695 3.774 -3.639 0.00 0.00 C+0 HETATM 8 C UNK 0 3.935 5.022 -4.507 0.00 0.00 C+0 HETATM 9 O UNK 0 5.148 5.664 -4.129 0.00 0.00 O+0 HETATM 10 O UNK 0 2.400 3.202 -3.858 0.00 0.00 O+0 HETATM 11 C UNK 0 2.182 2.647 -5.158 0.00 0.00 C+0 HETATM 12 O UNK 0 1.669 3.652 -6.036 0.00 0.00 O+0 HETATM 13 C UNK 0 0.301 3.948 -5.752 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.240 4.962 -6.772 0.00 0.00 C+0 HETATM 15 O UNK 0 -1.669 5.062 -6.692 0.00 0.00 O+0 HETATM 16 C UNK 0 -2.206 5.693 -5.523 0.00 0.00 C+0 HETATM 17 O UNK 0 -2.331 4.737 -4.453 0.00 0.00 O+0 HETATM 18 C UNK 0 -3.225 5.080 -3.483 0.00 0.00 C+0 HETATM 19 O UNK 0 -3.791 6.169 -3.465 0.00 0.00 O+0 HETATM 20 C UNK 0 -3.385 3.983 -2.410 0.00 0.00 C+0 HETATM 21 C UNK 0 -4.510 4.419 -1.431 0.00 0.00 C+0 HETATM 22 C UNK 0 -4.183 5.635 -0.548 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.747 5.658 0.022 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.808 5.960 1.535 0.00 0.00 C+0 HETATM 25 C UNK 0 -1.918 6.782 -0.630 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.064 4.294 -0.179 0.00 0.00 C+0 HETATM 27 C UNK 0 -2.039 3.797 -1.644 0.00 0.00 C+0 HETATM 28 C UNK 0 -1.452 2.381 -1.696 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.114 2.254 -1.811 0.00 0.00 C+0 HETATM 30 C UNK 0 0.645 0.966 -1.920 0.00 0.00 C+0 HETATM 31 C UNK 0 -0.206 -0.308 -1.726 0.00 0.00 C+0 HETATM 32 C UNK 0 0.591 -1.667 -1.985 0.00 0.00 C+0 HETATM 33 C UNK 0 1.367 -1.652 -3.332 0.00 0.00 C+0 HETATM 34 C UNK 0 1.692 -1.809 -0.896 0.00 0.00 C+0 HETATM 35 C UNK 0 1.175 -2.054 0.519 0.00 0.00 C+0 HETATM 36 C UNK 0 -0.183 -2.762 0.591 0.00 0.00 C+0 HETATM 37 O UNK 0 -0.237 -3.479 1.834 0.00 0.00 O+0 HETATM 38 C UNK 0 -1.030 -2.824 2.831 0.00 0.00 C+0 HETATM 39 O UNK 0 -0.422 -1.603 3.268 0.00 0.00 O+0 HETATM 40 C UNK 0 0.600 -1.823 4.237 0.00 0.00 C+0 HETATM 41 C UNK 0 0.004 -2.342 5.548 0.00 0.00 C+0 HETATM 42 O UNK 0 0.936 -3.232 6.177 0.00 0.00 O+0 HETATM 43 C UNK 0 -1.328 -3.070 5.312 0.00 0.00 C+0 HETATM 44 O UNK 0 -1.569 -3.949 6.427 0.00 0.00 O+0 HETATM 45 C UNK 0 -1.266 -3.833 3.985 0.00 0.00 C+0 HETATM 46 O UNK 0 -2.513 -4.520 3.771 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.465 -5.896 4.149 0.00 0.00 C+0 HETATM 48 O UNK 0 -2.285 -6.673 2.966 0.00 0.00 O+0 HETATM 49 C UNK 0 -2.265 -8.085 3.224 0.00 0.00 C+0 HETATM 50 C UNK 0 -2.003 -8.783 1.886 0.00 0.00 C+0 HETATM 51 O UNK 0 -0.744 -8.351 1.368 0.00 0.00 O+0 HETATM 52 C UNK 0 -3.590 -8.542 3.849 0.00 0.00 C+0 HETATM 53 O UNK 0 -3.589 -9.933 4.182 0.00 0.00 O+0 HETATM 54 C UNK 0 -3.872 -7.732 5.119 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.174 -8.046 5.635 0.00 0.00 O+0 HETATM 56 C UNK 0 -3.795 -6.231 4.844 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.908 -5.517 6.092 0.00 0.00 O+0 HETATM 58 C UNK 0 -0.423 -3.740 -0.586 0.00 0.00 C+0 HETATM 59 C UNK 0 0.655 -4.872 -0.581 0.00 0.00 C+0 HETATM 60 C UNK 0 -1.752 -4.521 -0.350 0.00 0.00 C+0 HETATM 61 O UNK 0 -2.859 -3.673 -0.087 0.00 0.00 O+0 HETATM 62 C UNK 0 -0.335 -2.957 -1.976 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.664 -2.678 -2.705 0.00 0.00 C+0 HETATM 64 C UNK 0 -2.406 -1.442 -2.210 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.620 -0.121 -2.387 0.00 0.00 C+0 HETATM 66 C UNK 0 -1.518 0.177 -3.913 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.369 1.140 -1.655 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.663 0.840 -0.153 0.00 0.00 C+0 HETATM 69 C UNK 0 -3.752 1.440 -2.307 0.00 0.00 C+0 HETATM 70 C UNK 0 -3.782 2.695 -3.180 0.00 0.00 C+0 HETATM 71 O UNK 0 -5.088 2.827 -3.753 0.00 0.00 O+0 HETATM 72 C UNK 0 -1.385 6.922 -5.059 0.00 0.00 C+0 HETATM 73 O UNK 0 -2.216 8.012 -4.619 0.00 0.00 O+0 HETATM 74 C UNK 0 -0.526 7.425 -6.208 0.00 0.00 C+0 HETATM 75 O UNK 0 0.227 8.579 -5.795 0.00 0.00 O+0 HETATM 76 C UNK 0 0.449 6.338 -6.661 0.00 0.00 C+0 HETATM 77 O UNK 0 0.990 6.741 -7.931 0.00 0.00 O+0 HETATM 78 C UNK 0 3.442 2.011 -5.778 0.00 0.00 C+0 HETATM 79 O UNK 0 3.093 0.885 -6.603 0.00 0.00 O+0 HETATM 80 C UNK 0 4.370 1.539 -4.666 0.00 0.00 C+0 HETATM 81 O UNK 0 5.508 0.901 -5.273 0.00 0.00 O+0 HETATM 82 C UNK 0 6.825 1.657 -0.816 0.00 0.00 C+0 HETATM 83 O UNK 0 8.192 1.213 -0.680 0.00 0.00 O+0 HETATM 84 C UNK 0 5.948 0.764 0.065 0.00 0.00 C+0 HETATM 85 O UNK 0 6.483 0.694 1.398 0.00 0.00 O+0 HETATM 86 C UNK 0 5.878 -0.659 -0.498 0.00 0.00 C+0 HETATM 87 O UNK 0 4.950 -1.427 0.271 0.00 0.00 O+0 HETATM 88 H UNK 0 4.824 -2.692 -2.105 0.00 0.00 H+0 HETATM 89 H UNK 0 5.208 -1.937 -3.666 0.00 0.00 H+0 HETATM 90 H UNK 0 6.514 -2.412 -2.589 0.00 0.00 H+0 HETATM 91 H UNK 0 4.438 -0.239 -2.061 0.00 0.00 H+0 HETATM 92 H UNK 0 7.108 2.121 -2.890 0.00 0.00 H+0 HETATM 93 H UNK 0 5.729 3.173 -4.145 0.00 0.00 H+0 HETATM 94 H UNK 0 3.687 4.122 -2.598 0.00 0.00 H+0 HETATM 95 H UNK 0 3.109 5.728 -4.373 0.00 0.00 H+0 HETATM 96 H UNK 0 3.998 4.784 -5.571 0.00 0.00 H+0 HETATM 97 H UNK 0 5.202 6.489 -4.645 0.00 0.00 H+0 HETATM 98 H UNK 0 1.423 1.863 -5.051 0.00 0.00 H+0 HETATM 99 H UNK 0 0.219 4.341 -4.732 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.299 3.031 -5.808 0.00 0.00 H+0 HETATM 101 H UNK 0 -0.027 4.554 -7.769 0.00 0.00 H+0 HETATM 102 H UNK 0 -3.214 6.008 -5.820 0.00 0.00 H+0 HETATM 103 H UNK 0 -5.436 4.644 -1.975 0.00 0.00 H+0 HETATM 104 H UNK 0 -4.753 3.586 -0.760 0.00 0.00 H+0 HETATM 105 H UNK 0 -4.385 6.560 -1.100 0.00 0.00 H+0 HETATM 106 H UNK 0 -4.918 5.640 0.269 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.805 5.994 1.974 0.00 0.00 H+0 HETATM 108 H UNK 0 -3.378 5.192 2.070 0.00 0.00 H+0 HETATM 109 H UNK 0 -3.290 6.926 1.726 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.832 6.665 -1.712 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.901 6.807 -0.223 0.00 0.00 H+0 HETATM 112 H UNK 0 -2.371 7.763 -0.444 0.00 0.00 H+0 HETATM 113 H UNK 0 -1.033 4.342 0.201 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.571 3.564 0.459 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.303 4.444 -2.144 0.00 0.00 H+0 HETATM 116 H UNK 0 0.513 3.144 -1.849 0.00 0.00 H+0 HETATM 117 H UNK 0 1.449 0.996 -1.177 0.00 0.00 H+0 HETATM 118 H UNK 0 1.120 0.963 -2.903 0.00 0.00 H+0 HETATM 119 H UNK 0 -0.409 -0.332 -0.654 0.00 0.00 H+0 HETATM 120 H UNK 0 1.947 -2.577 -3.454 0.00 0.00 H+0 HETATM 121 H UNK 0 2.094 -0.837 -3.384 0.00 0.00 H+0 HETATM 122 H UNK 0 0.717 -1.588 -4.202 0.00 0.00 H+0 HETATM 123 H UNK 0 2.349 -0.933 -0.880 0.00 0.00 H+0 HETATM 124 H UNK 0 2.367 -2.630 -1.167 0.00 0.00 H+0 HETATM 125 H UNK 0 1.933 -2.614 1.082 0.00 0.00 H+0 HETATM 126 H UNK 0 1.093 -1.094 1.044 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.976 -2.006 0.569 0.00 0.00 H+0 HETATM 128 H UNK 0 -2.000 -2.562 2.391 0.00 0.00 H+0 HETATM 129 H UNK 0 1.360 -2.503 3.832 0.00 0.00 H+0 HETATM 130 H UNK 0 1.106 -0.868 4.418 0.00 0.00 H+0 HETATM 131 H UNK 0 -0.161 -1.515 6.248 0.00 0.00 H+0 HETATM 132 H UNK 0 0.389 -3.753 6.802 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.154 -2.348 5.285 0.00 0.00 H+0 HETATM 134 H UNK 0 -2.489 -4.286 6.327 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.445 -4.563 3.998 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.635 -6.086 4.844 0.00 0.00 H+0 HETATM 137 H UNK 0 -1.422 -8.302 3.893 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.970 -9.870 1.996 0.00 0.00 H+0 HETATM 139 H UNK 0 -2.768 -8.522 1.147 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.748 -7.375 1.427 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.415 -8.388 3.143 0.00 0.00 H+0 HETATM 142 H UNK 0 -2.801 -10.132 4.721 0.00 0.00 H+0 HETATM 143 H UNK 0 -3.167 -8.010 5.912 0.00 0.00 H+0 HETATM 144 H UNK 0 -5.283 -9.014 5.532 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.642 -5.912 4.224 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.717 -5.878 6.510 0.00 0.00 H+0 HETATM 147 H UNK 0 0.439 -5.613 -1.360 0.00 0.00 H+0 HETATM 148 H UNK 0 0.672 -5.407 0.376 0.00 0.00 H+0 HETATM 149 H UNK 0 1.667 -4.511 -0.761 0.00 0.00 H+0 HETATM 150 H UNK 0 -1.654 -5.189 0.514 0.00 0.00 H+0 HETATM 151 H UNK 0 -1.993 -5.156 -1.209 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.579 -4.245 0.230 0.00 0.00 H+0 HETATM 153 H UNK 0 0.152 -3.686 -2.643 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.330 -3.544 -2.657 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.460 -2.571 -3.777 0.00 0.00 H+0 HETATM 156 H UNK 0 -2.644 -1.594 -1.159 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.366 -1.394 -2.735 0.00 0.00 H+0 HETATM 158 H UNK 0 -1.027 1.128 -4.131 0.00 0.00 H+0 HETATM 159 H UNK 0 -2.508 0.213 -4.380 0.00 0.00 H+0 HETATM 160 H UNK 0 -0.973 -0.587 -4.462 0.00 0.00 H+0 HETATM 161 H UNK 0 -1.757 0.753 0.454 0.00 0.00 H+0 HETATM 162 H UNK 0 -3.258 -0.066 -0.016 0.00 0.00 H+0 HETATM 163 H UNK 0 -3.262 1.635 0.303 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.531 1.533 -1.539 0.00 0.00 H+0 HETATM 165 H UNK 0 -4.114 0.595 -2.901 0.00 0.00 H+0 HETATM 166 H UNK 0 -3.111 2.531 -4.030 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.755 2.593 -3.084 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.754 6.667 -4.199 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.935 7.627 -4.069 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.153 7.765 -7.043 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.428 9.147 -5.336 0.00 0.00 H+0 HETATM 172 H UNK 0 1.311 6.291 -5.987 0.00 0.00 H+0 HETATM 173 H UNK 0 1.274 7.668 -7.814 0.00 0.00 H+0 HETATM 174 H UNK 0 3.959 2.711 -6.444 0.00 0.00 H+0 HETATM 175 H UNK 0 3.946 0.451 -6.807 0.00 0.00 H+0 HETATM 176 H UNK 0 3.862 0.761 -4.085 0.00 0.00 H+0 HETATM 177 H UNK 0 5.975 0.433 -4.549 0.00 0.00 H+0 HETATM 178 H UNK 0 6.789 2.684 -0.438 0.00 0.00 H+0 HETATM 179 H UNK 0 8.363 0.562 -1.388 0.00 0.00 H+0 HETATM 180 H UNK 0 4.937 1.179 0.154 0.00 0.00 H+0 HETATM 181 H UNK 0 7.452 0.801 1.302 0.00 0.00 H+0 HETATM 182 H UNK 0 6.856 -1.143 -0.391 0.00 0.00 H+0 HETATM 183 H UNK 0 5.144 -1.214 1.206 0.00 0.00 H+0 CONECT 1 2 88 89 90 CONECT 2 86 3 1 91 CONECT 3 2 4 CONECT 4 3 82 5 92 CONECT 5 4 6 CONECT 6 80 7 5 93 CONECT 7 6 10 8 94 CONECT 8 9 7 95 96 CONECT 9 8 97 CONECT 10 7 11 CONECT 11 78 10 12 98 CONECT 12 13 11 CONECT 13 12 14 99 100 CONECT 14 76 15 13 101 CONECT 15 14 16 CONECT 16 72 15 17 102 CONECT 17 18 16 CONECT 18 19 17 20 CONECT 19 18 CONECT 20 27 18 21 70 CONECT 21 20 22 103 104 CONECT 22 21 23 105 106 CONECT 23 22 26 24 25 CONECT 24 23 107 108 109 CONECT 25 23 110 111 112 CONECT 26 27 23 113 114 CONECT 27 20 26 28 115 CONECT 28 29 67 27 CONECT 29 28 30 116 CONECT 30 31 29 117 118 CONECT 31 30 32 65 119 CONECT 32 62 31 34 33 CONECT 33 32 120 121 122 CONECT 34 35 32 123 124 CONECT 35 36 34 125 126 CONECT 36 35 58 37 127 CONECT 37 36 38 CONECT 38 45 39 37 128 CONECT 39 40 38 CONECT 40 41 39 129 130 CONECT 41 43 40 42 131 CONECT 42 41 132 CONECT 43 44 45 41 133 CONECT 44 43 134 CONECT 45 46 38 43 135 CONECT 46 45 47 CONECT 47 56 48 46 136 CONECT 48 49 47 CONECT 49 52 48 50 137 CONECT 50 51 49 138 139 CONECT 51 50 140 CONECT 52 54 49 53 141 CONECT 53 52 142 CONECT 54 56 52 55 143 CONECT 55 54 144 CONECT 56 47 54 57 145 CONECT 57 56 146 CONECT 58 59 36 62 60 CONECT 59 58 147 148 149 CONECT 60 61 58 150 151 CONECT 61 60 152 CONECT 62 32 63 58 153 CONECT 63 62 64 154 155 CONECT 64 63 65 156 157 CONECT 65 67 64 66 31 CONECT 66 65 158 159 160 CONECT 67 65 68 28 69 CONECT 68 67 161 162 163 CONECT 69 67 70 164 165 CONECT 70 69 20 71 166 CONECT 71 70 167 CONECT 72 16 74 73 168 CONECT 73 72 169 CONECT 74 72 76 75 170 CONECT 75 74 171 CONECT 76 74 14 77 172 CONECT 77 76 173 CONECT 78 11 80 79 174 CONECT 79 78 175 CONECT 80 78 6 81 176 CONECT 81 80 177 CONECT 82 84 4 83 178 CONECT 83 82 179 CONECT 84 82 86 85 180 CONECT 85 84 181 CONECT 86 84 2 87 182 CONECT 87 86 183 CONECT 88 1 CONECT 89 1 CONECT 90 1 CONECT 91 2 CONECT 92 4 CONECT 93 6 CONECT 94 7 CONECT 95 8 CONECT 96 8 CONECT 97 9 CONECT 98 11 CONECT 99 13 CONECT 100 13 CONECT 101 14 CONECT 102 16 CONECT 103 21 CONECT 104 21 CONECT 105 22 CONECT 106 22 CONECT 107 24 CONECT 108 24 CONECT 109 24 CONECT 110 25 CONECT 111 25 CONECT 112 25 CONECT 113 26 CONECT 114 26 CONECT 115 27 CONECT 116 29 CONECT 117 30 CONECT 118 30 CONECT 119 31 CONECT 120 33 CONECT 121 33 CONECT 122 33 CONECT 123 34 CONECT 124 34 CONECT 125 35 CONECT 126 35 CONECT 127 36 CONECT 128 38 CONECT 129 40 CONECT 130 40 CONECT 131 41 CONECT 132 42 CONECT 133 43 CONECT 134 44 CONECT 135 45 CONECT 136 47 CONECT 137 49 CONECT 138 50 CONECT 139 50 CONECT 140 51 CONECT 141 52 CONECT 142 53 CONECT 143 54 CONECT 144 55 CONECT 145 56 CONECT 146 57 CONECT 147 59 CONECT 148 59 CONECT 149 59 CONECT 150 60 CONECT 151 60 CONECT 152 61 CONECT 153 62 CONECT 154 63 CONECT 155 63 CONECT 156 64 CONECT 157 64 CONECT 158 66 CONECT 159 66 CONECT 160 66 CONECT 161 68 CONECT 162 68 CONECT 163 68 CONECT 164 69 CONECT 165 69 CONECT 166 70 CONECT 167 71 CONECT 168 72 CONECT 169 73 CONECT 170 74 CONECT 171 75 CONECT 172 76 CONECT 173 77 CONECT 174 78 CONECT 175 79 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 83 CONECT 180 84 CONECT 181 85 CONECT 182 86 CONECT 183 87 MASTER 0 0 0 0 0 0 0 0 183 0 384 0 END SMILES for NP0025315 (cauloside H)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[C@@]3([H])C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])OC([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 NP0025315 (cauloside H)InChI=1S/C59H96O28/c1-23-34(65)38(69)42(73)49(80-23)85-46-28(19-61)82-48(45(76)41(46)72)79-21-29-37(68)40(71)44(75)51(83-29)87-53(77)59-15-14-54(2,3)16-25(59)24-8-9-31-55(4)12-11-33(56(5,22-62)30(55)10-13-57(31,6)58(24,7)17-32(59)64)84-52-47(35(66)26(63)20-78-52)86-50-43(74)39(70)36(67)27(18-60)81-50/h8,23,25-52,60-76H,9-22H2,1-7H3/t23-,25-,26-,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-,55-,56-,57+,58+,59+/m0/s1 3D Structure for NP0025315 (cauloside H) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1253.3890 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1252.60881 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aR,5R,6aS,6bR,8aS,9R,10S,12aR,12bR,14bS)-10-{[(2S,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-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])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@@]5([H])C([H])([H])C([H])=C6[C@]7([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]7(C(=O)O[C@]7([H])O[C@]([H])(C([H])([H])O[C@]8([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]9([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]9([H])O[H])[C@]([H])(O[H])[C@@]8([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@]([H])(O[H])C([H])([H])[C@@]6(C([H])([H])[H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]4([H])[C@]3(C([H])([H])[H])C([H])([H])O[H])OC([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/C59H96O28/c1-23-34(65)38(69)42(73)49(80-23)85-46-28(19-61)82-48(45(76)41(46)72)79-21-29-37(68)40(71)44(75)51(83-29)87-53(77)59-15-14-54(2,3)16-25(59)24-8-9-31-55(4)12-11-33(56(5,22-62)30(55)10-13-57(31,6)58(24,7)17-32(59)64)84-52-47(35(66)26(63)20-78-52)86-50-43(74)39(70)36(67)27(18-60)81-50/h8,23,25-52,60-76H,9-22H2,1-7H3/t23-,25-,26-,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-,55-,56-,57+,58+,59+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | VRSHQLRQGYRCIM-PRUWTONSSA-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 |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
