Showing NP-Card for sasanquasaponin I (NP0040035)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-20 22:17:54 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:13:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0040035 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | sasanquasaponin I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Sasanquasaponin I belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. sasanquasaponin I is found in Camellia japonica and Camellia sasanqua. It was first documented in 2010 (Matsdda, H., et al.). Based on a literature review very few articles have been published on Sasanquasaponin I. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0040035 (sasanquasaponin I)
Mrv1652306212100173D
182190 0 0 0 0 999 V2000
6.5993 10.0054 -8.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1869 8.8598 -7.6304 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6856 7.7349 -8.5363 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2853 6.6122 -7.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7005 5.4653 -7.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 5.0878 -7.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 5.7947 -8.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 3.8332 -7.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 3.1939 -7.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1737 1.7697 -7.7989 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9583 0.8491 -7.9713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0945 1.2913 -9.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 -0.5836 -8.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 0.8455 -6.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7345 2.2515 -6.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8667 2.1601 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 2.0237 -5.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 1.9195 -3.9642 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1096 1.8472 -2.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9758 1.9493 -1.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7919 3.2658 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 0.7704 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8937 0.5465 -0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1196 0.3631 0.9775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0143 0.2504 2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 -0.9447 2.1244 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0408 -0.6488 1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9297 -1.7766 1.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2178 -1.2284 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2584 -1.8461 0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0853 0.0707 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 -2.3534 2.8285 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9132 -3.5995 2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 -2.5963 3.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2042 -2.8843 5.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7236 -4.1956 5.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1494 -4.1141 5.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -5.4002 5.5333 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2731 -5.1856 5.6237 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9517 -6.4372 5.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1509 -6.1813 6.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1324 -6.6725 7.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -5.3304 7.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8804 -4.3356 8.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 -4.6816 6.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0618 -5.6620 6.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 -5.1732 5.6605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1345 -5.4581 4.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 -6.8591 3.9662 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3856 -6.9915 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 -7.5406 4.3934 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9091 -8.9542 4.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 -7.2768 5.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2827 -7.8028 6.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -5.7809 6.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4822 -5.1722 5.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 -1.3477 3.5925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7571 -1.6305 4.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 -0.9360 5.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7479 0.4703 5.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 1.2539 6.4305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8780 2.7167 6.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6971 3.5687 7.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1786 1.0916 7.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0122 1.7617 8.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -0.3910 7.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4565 -0.5890 7.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 -1.2148 5.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9107 -2.5989 6.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 1.5288 1.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2209 1.0796 2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 2.8003 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 1.7498 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8929 2.8102 0.1484 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9472 2.6739 -0.9536 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4014 2.7457 -2.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0496 4.2407 -2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 2.2153 -3.5082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9497 0.7496 -3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 3.1438 -3.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6352 2.8425 -2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 3.0699 -4.7585 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4161 1.8382 -4.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 3.2831 -6.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2415 4.7027 -6.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1436 5.7304 -5.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2493 10.7998 -7.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3474 10.4331 -9.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7487 9.6658 -9.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 8.4790 -6.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0108 9.2412 -7.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4599 8.1209 -9.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8810 7.3811 -9.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3270 6.7595 -7.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2793 4.7384 -6.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 3.6768 -8.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.3199 -7.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 1.8362 -8.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 2.3125 -9.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 0.6331 -9.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 1.2525 -10.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -0.9593 -7.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 -1.2757 -8.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 -0.6216 -9.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2438 0.2316 -6.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 0.3330 -5.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 2.6425 -6.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 1.9817 -6.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 2.7730 -4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 1.0223 -4.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 0.8152 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 3.6473 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 3.1435 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 4.0686 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -0.1619 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 0.9267 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 -0.3498 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 1.3522 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 -0.5683 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 -1.7517 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5184 -2.5231 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 0.3682 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8845 -1.6774 3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4356 -3.7157 3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3755 -3.4441 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4559 -4.8798 4.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5696 -5.9977 4.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5296 -4.5707 6.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6317 -4.6587 4.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9042 -6.2391 5.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -7.0598 6.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8552 -7.0609 7.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6700 -5.9640 8.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6130 -4.8303 8.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 -3.8352 7.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -4.0860 5.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0051 -7.3277 4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5777 -6.5141 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -8.0390 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 -6.4807 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 -7.1630 3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -9.3236 4.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 -7.8270 6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 -7.0880 5.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 -5.6261 7.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -4.2006 5.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -0.5320 4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -1.3078 6.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.9444 7.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 3.0523 5.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 2.8183 5.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 4.4555 6.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 1.4973 6.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 2.6305 8.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 -0.7702 8.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 0.0974 8.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 -0.9545 5.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -2.5606 6.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 0.2309 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 1.8868 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 0.7687 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 2.6507 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 3.0908 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 3.6501 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 0.7920 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 2.6817 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 3.8265 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 1.7202 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 3.4482 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 4.9065 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 4.6102 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 4.4221 -3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 0.3945 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 0.0304 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 0.6325 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 4.1874 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 3.6081 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4628 3.8403 -4.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6365 1.6673 -3.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 4.9538 -7.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 4.7529 -5.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 6.1923 -6.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
29 30 2 0 0 0 0
26 57 1 0 0 0 0
57 34 1 0 0 0 0
34 32 1 0 0 0 0
32 28 1 0 0 0 0
75 76 1 0 0 0 0
19 76 1 0 0 0 0
15 14 1 0 0 0 0
84 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
11 12 1 6 0 0 0
19 18 1 0 0 0 0
76 78 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
20 19 1 0 0 0 0
23 24 1 0 0 0 0
70 71 1 1 0 0 0
78 79 1 1 0 0 0
70 72 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 0 0 0 0
76 77 1 6 0 0 0
24 70 1 0 0 0 0
16 78 1 0 0 0 0
70 73 1 0 0 0 0
20 22 1 0 0 0 0
20 73 1 0 0 0 0
16 15 1 0 0 0 0
78 80 1 0 0 0 0
80 82 1 0 0 0 0
82 84 1 0 0 0 0
15 84 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
28 27 1 0 0 0 0
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24 25 1 0 0 0 0
27 26 1 0 0 0 0
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15107 1 6 0 0 0
32 33 1 0 0 0 0
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34 35 1 0 0 0 0
73165 1 6 0 0 0
29 31 1 0 0 0 0
47 46 1 0 0 0 0
57 58 1 0 0 0 0
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11 13 1 0 0 0 0
45 43 1 0 0 0 0
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43 41 1 0 0 0 0
80 81 1 0 0 0 0
41 38 1 0 0 0 0
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49 50 1 0 0 0 0
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59 68 1 0 0 0 0
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66 64 1 0 0 0 0
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61 60 1 0 0 0 0
60 59 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
39 40 1 0 0 0 0
62 63 1 0 0 0 0
45 46 1 0 0 0 0
68 69 1 0 0 0 0
53 54 1 0 0 0 0
9 8 1 0 0 0 0
8 6 1 0 0 0 0
55 53 1 0 0 0 0
6 5 1 0 0 0 0
53 51 1 0 0 0 0
6 7 2 0 0 0 0
51 49 1 0 0 0 0
5 4 2 0 0 0 0
49 48 1 0 0 0 0
4 3 1 0 0 0 0
48 47 1 0 0 0 0
3 2 1 0 0 0 0
47 55 1 0 0 0 0
2 1 1 0 0 0 0
55 56 1 0 0 0 0
38 39 1 0 0 0 0
36 35 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
61 62 1 0 0 0 0
59 58 1 0 0 0 0
56146 1 0 0 0 0
55145 1 1 0 0 0
49137 1 1 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
47136 1 6 0 0 0
51141 1 6 0 0 0
52142 1 0 0 0 0
53143 1 1 0 0 0
54144 1 0 0 0 0
36126 1 6 0 0 0
41131 1 6 0 0 0
42132 1 0 0 0 0
43133 1 1 0 0 0
44134 1 0 0 0 0
45135 1 1 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
38127 1 6 0 0 0
40130 1 0 0 0 0
26120 1 6 0 0 0
32123 1 1 0 0 0
33124 1 0 0 0 0
34125 1 6 0 0 0
57147 1 1 0 0 0
28121 1 6 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
24119 1 6 0 0 0
22115 1 0 0 0 0
22116 1 0 0 0 0
74166 1 0 0 0 0
74167 1 0 0 0 0
75168 1 0 0 0 0
75169 1 0 0 0 0
17108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
71161 1 0 0 0 0
79173 1 0 0 0 0
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72162 1 0 0 0 0
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61149 1 1 0 0 0
63152 1 0 0 0 0
69158 1 0 0 0 0
5 95 1 0 0 0 0
4 94 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
M END
3D MOL for NP0040035 (sasanquasaponin I)
RDKit 3D
182190 0 0 0 0 0 0 0 0999 V2000
6.5993 10.0054 -8.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1869 8.8598 -7.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6856 7.7349 -8.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2853 6.6122 -7.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7005 5.4653 -7.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 5.0878 -7.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 5.7947 -8.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 3.8332 -7.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 3.1939 -7.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1737 1.7697 -7.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 0.8491 -7.9713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0945 1.2913 -9.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 -0.5836 -8.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 0.8455 -6.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 2.2515 -6.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8667 2.1601 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 2.0237 -5.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 1.9195 -3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 1.8472 -2.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9758 1.9493 -1.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
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-2.1196 0.3631 0.9775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0143 0.2504 2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 -0.9447 2.1244 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0408 -0.6488 1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
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-8.2584 -1.8461 0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0853 0.0707 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 -2.3534 2.8285 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9132 -3.5995 2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 -2.5963 3.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2042 -2.8843 5.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7236 -4.1956 5.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1494 -4.1141 5.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -5.4002 5.5333 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2731 -5.1856 5.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9517 -6.4372 5.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5823 -7.2768 5.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2827 -7.8028 6.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5925 1.2539 6.4305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8780 2.7167 6.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6971 3.5687 7.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0122 1.7617 8.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -0.3910 7.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4565 -0.5890 7.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 -1.2148 5.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9107 -2.5989 6.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 1.5288 1.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2209 1.0796 2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 2.8003 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 1.7498 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8929 2.8102 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9472 2.6739 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 2.7457 -2.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0496 4.2407 -2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 2.2153 -3.5082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9497 0.7496 -3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 3.1438 -3.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6352 2.8425 -2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 3.0699 -4.7585 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4161 1.8382 -4.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 3.2831 -6.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2415 4.7027 -6.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1436 5.7304 -5.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2493 10.7998 -7.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3474 10.4331 -9.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7487 9.6658 -9.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 8.4790 -6.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0108 9.2412 -7.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4599 8.1209 -9.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8810 7.3811 -9.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3270 6.7595 -7.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2793 4.7384 -6.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 3.6768 -8.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.3199 -7.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 1.8362 -8.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 2.3125 -9.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 0.6331 -9.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 1.2525 -10.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -0.9593 -7.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 -1.2757 -8.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 -0.6216 -9.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2438 0.2316 -6.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 0.3330 -5.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 2.6425 -6.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 1.9817 -6.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.4700 0.8152 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5397 -0.5683 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3430 -7.0880 5.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 -5.6261 7.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -4.2006 5.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -0.5320 4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -1.3078 6.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.9444 7.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 3.0523 5.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 2.8183 5.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 4.4555 6.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 1.4973 6.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 2.6305 8.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 -0.7702 8.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 0.0974 8.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 -0.9545 5.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -2.5606 6.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 0.2309 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 1.8868 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 0.7687 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 2.6507 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 3.0908 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 3.6501 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 0.7920 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 2.6817 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 3.8265 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 1.7202 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 3.4482 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 4.9065 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 4.6102 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 4.4221 -3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 0.3945 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 0.0304 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 0.6325 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 4.1874 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 3.6081 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4628 3.8403 -4.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6365 1.6673 -3.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 4.9538 -7.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 4.7529 -5.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 6.1923 -6.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
29 30 2 0
26 57 1 0
57 34 1 0
34 32 1 0
32 28 1 0
75 76 1 0
19 76 1 0
15 14 1 0
84 9 1 0
9 10 1 0
10 11 1 0
11 14 1 0
11 12 1 6
19 18 1 0
76 78 1 0
16 17 2 0
17 18 1 0
20 19 1 0
23 24 1 0
70 71 1 1
78 79 1 1
70 72 1 0
20 21 1 1
23 22 1 0
76 77 1 6
24 70 1 0
16 78 1 0
70 73 1 0
20 22 1 0
20 73 1 0
16 15 1 0
78 80 1 0
80 82 1 0
82 84 1 0
15 84 1 0
73 74 1 0
74 75 1 0
28 27 1 0
84 85 1 1
24 25 1 0
27 26 1 0
85 86 1 0
15107 1 6
32 33 1 0
19111 1 6
34 35 1 0
73165 1 6
29 31 1 0
47 46 1 0
57 58 1 0
36 45 1 0
11 13 1 0
45 43 1 0
82 83 1 0
43 41 1 0
80 81 1 0
41 38 1 0
38 37 1 0
37 36 1 0
41 42 1 0
43 44 1 0
49 50 1 0
51 52 1 0
59 68 1 0
68 66 1 0
66 64 1 0
64 61 1 0
61 60 1 0
60 59 1 0
64 65 1 0
66 67 1 0
39 40 1 0
62 63 1 0
45 46 1 0
68 69 1 0
53 54 1 0
9 8 1 0
8 6 1 0
55 53 1 0
6 5 1 0
53 51 1 0
6 7 2 0
51 49 1 0
5 4 2 0
49 48 1 0
4 3 1 0
48 47 1 0
3 2 1 0
47 55 1 0
2 1 1 0
55 56 1 0
38 39 1 0
36 35 1 0
28 29 1 0
26 25 1 0
61 62 1 0
59 58 1 0
56146 1 0
55145 1 1
49137 1 1
50138 1 0
50139 1 0
50140 1 0
47136 1 6
51141 1 6
52142 1 0
53143 1 1
54144 1 0
36126 1 6
41131 1 6
42132 1 0
43133 1 1
44134 1 0
45135 1 1
39128 1 0
39129 1 0
38127 1 6
40130 1 0
26120 1 6
32123 1 1
33124 1 0
34125 1 6
57147 1 1
28121 1 6
23117 1 0
23118 1 0
24119 1 6
22115 1 0
22116 1 0
74166 1 0
74167 1 0
75168 1 0
75169 1 0
17108 1 0
18109 1 0
18110 1 0
71159 1 0
71160 1 0
71161 1 0
79173 1 0
79174 1 0
79175 1 0
72162 1 0
72163 1 0
72164 1 0
21112 1 0
21113 1 0
21114 1 0
77170 1 0
77171 1 0
77172 1 0
80176 1 1
82178 1 1
9 96 1 6
10 97 1 0
10 98 1 0
14105 1 0
14106 1 0
12 99 1 0
12100 1 0
12101 1 0
85180 1 0
85181 1 0
86182 1 0
31122 1 0
13102 1 0
13103 1 0
13104 1 0
83179 1 0
81177 1 0
59148 1 1
64153 1 6
65154 1 0
66155 1 1
67156 1 0
68157 1 6
62150 1 0
62151 1 0
61149 1 1
63152 1 0
69158 1 0
5 95 1 0
4 94 1 0
3 92 1 0
3 93 1 0
2 90 1 0
2 91 1 0
1 87 1 0
1 88 1 0
1 89 1 0
M END
3D SDF for NP0040035 (sasanquasaponin I)
Mrv1652306212100173D
182190 0 0 0 0 999 V2000
6.5993 10.0054 -8.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1869 8.8598 -7.6304 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6856 7.7349 -8.5363 C 0 0 2 0 0 0 0 0 0 0 0 0
8.2853 6.6122 -7.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7005 5.4653 -7.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 5.0878 -7.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 5.7947 -8.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 3.8332 -7.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 3.1939 -7.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1737 1.7697 -7.7989 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9583 0.8491 -7.9713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0945 1.2913 -9.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 -0.5836 -8.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 0.8455 -6.6643 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7345 2.2515 -6.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8667 2.1601 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 2.0237 -5.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 1.9195 -3.9642 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1096 1.8472 -2.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9758 1.9493 -1.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7919 3.2658 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 0.7704 -1.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8937 0.5465 -0.3303 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1196 0.3631 0.9775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0143 0.2504 2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 -0.9447 2.1244 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0408 -0.6488 1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9297 -1.7766 1.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2178 -1.2284 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2584 -1.8461 0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0853 0.0707 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 -2.3534 2.8285 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9132 -3.5995 2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 -2.5963 3.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2042 -2.8843 5.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7236 -4.1956 5.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1494 -4.1141 5.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -5.4002 5.5333 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2731 -5.1856 5.6237 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.9517 -6.4372 5.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1509 -6.1813 6.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1324 -6.6725 7.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -5.3304 7.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8804 -4.3356 8.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 -4.6816 6.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0618 -5.6620 6.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 -5.1732 5.6605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1345 -5.4581 4.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 -6.8591 3.9662 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3856 -6.9915 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 -7.5406 4.3934 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9091 -8.9542 4.1745 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5823 -7.2768 5.8799 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2827 -7.8028 6.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6375 -5.7809 6.1865 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4822 -5.1722 5.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 -1.3477 3.5925 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7571 -1.6305 4.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5789 -0.9360 5.4547 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7479 0.4703 5.2479 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 1.2539 6.4305 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8780 2.7167 6.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6971 3.5687 7.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1786 1.0916 7.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0122 1.7617 8.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9025 -0.3910 7.2425 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4565 -0.5890 7.6671 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 -1.2148 5.9793 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9107 -2.5989 6.3058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1136 1.5288 1.2598 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2209 1.0796 2.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 2.8003 1.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 1.7498 -0.0122 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8929 2.8102 0.1484 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9472 2.6739 -0.9536 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4014 2.7457 -2.4080 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0496 4.2407 -2.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 2.2153 -3.5082 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9497 0.7496 -3.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 3.1438 -3.4990 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6352 2.8425 -2.3694 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6889 3.0699 -4.7585 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4161 1.8382 -4.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9014 3.2831 -6.0727 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2415 4.7027 -6.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1436 5.7304 -5.6691 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2493 10.7998 -7.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3474 10.4331 -9.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7487 9.6658 -9.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4216 8.4790 -6.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0108 9.2412 -7.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4599 8.1209 -9.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8810 7.3811 -9.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3270 6.7595 -7.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2793 4.7384 -6.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3234 3.6768 -8.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 1.3199 -7.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7291 1.8362 -8.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7178 2.3125 -9.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2264 0.6331 -9.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6696 1.2525 -10.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 -0.9593 -7.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6113 -1.2757 -8.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0501 -0.6216 -9.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2438 0.2316 -6.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7299 0.3330 -5.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 2.6425 -6.9692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1097 1.9817 -6.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1514 2.7730 -4.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 1.0223 -4.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4700 0.8152 -2.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9167 3.6473 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 3.1435 -1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 4.0686 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4271 -0.1619 -1.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 0.9267 -2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 -0.3498 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6281 1.3522 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 -0.5683 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2775 -1.7517 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5184 -2.5231 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1747 0.3682 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8845 -1.6774 3.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4356 -3.7157 3.4924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3755 -3.4441 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4559 -4.8798 4.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5696 -5.9977 4.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5296 -4.5707 6.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6317 -4.6587 4.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9042 -6.2391 5.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6260 -7.0598 6.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8552 -7.0609 7.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6700 -5.9640 8.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6130 -4.8303 8.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6612 -3.8352 7.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8883 -4.0860 5.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0051 -7.3277 4.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5777 -6.5141 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4587 -8.0390 2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3119 -6.4807 2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0044 -7.1630 3.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1482 -9.3236 4.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3075 -7.8270 6.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3430 -7.0880 5.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 -5.6261 7.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6342 -4.2006 5.6120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -0.5320 4.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3275 -1.3078 6.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3330 0.9444 7.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2123 3.0523 5.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9068 2.8183 5.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0003 4.4555 6.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 1.4973 6.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 2.6305 8.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 -0.7702 8.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6064 0.0974 8.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4141 -0.9545 5.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0859 -2.5606 6.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4144 0.2309 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 1.8868 2.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8248 0.7687 3.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2910 2.6507 2.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 3.0908 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1617 3.6501 1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3221 0.7920 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4162 2.6817 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 3.8265 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 1.7202 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7071 3.4482 -0.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 4.9065 -2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2568 4.6102 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7292 4.4221 -3.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7461 0.3945 -3.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1346 0.0304 -3.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 0.6325 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 4.1874 -3.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2269 3.6081 -2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4628 3.8403 -4.6540 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6365 1.6673 -3.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 4.9538 -7.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4076 4.7529 -5.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4023 6.1923 -6.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
29 30 2 0 0 0 0
26 57 1 0 0 0 0
57 34 1 0 0 0 0
34 32 1 0 0 0 0
32 28 1 0 0 0 0
75 76 1 0 0 0 0
19 76 1 0 0 0 0
15 14 1 0 0 0 0
84 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 14 1 0 0 0 0
11 12 1 6 0 0 0
19 18 1 0 0 0 0
76 78 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
20 19 1 0 0 0 0
23 24 1 0 0 0 0
70 71 1 1 0 0 0
78 79 1 1 0 0 0
70 72 1 0 0 0 0
20 21 1 1 0 0 0
23 22 1 0 0 0 0
76 77 1 6 0 0 0
24 70 1 0 0 0 0
16 78 1 0 0 0 0
70 73 1 0 0 0 0
20 22 1 0 0 0 0
20 73 1 0 0 0 0
16 15 1 0 0 0 0
78 80 1 0 0 0 0
80 82 1 0 0 0 0
82 84 1 0 0 0 0
15 84 1 0 0 0 0
73 74 1 0 0 0 0
74 75 1 0 0 0 0
28 27 1 0 0 0 0
84 85 1 1 0 0 0
24 25 1 0 0 0 0
27 26 1 0 0 0 0
85 86 1 0 0 0 0
15107 1 6 0 0 0
32 33 1 0 0 0 0
19111 1 6 0 0 0
34 35 1 0 0 0 0
73165 1 6 0 0 0
29 31 1 0 0 0 0
47 46 1 0 0 0 0
57 58 1 0 0 0 0
36 45 1 0 0 0 0
11 13 1 0 0 0 0
45 43 1 0 0 0 0
82 83 1 0 0 0 0
43 41 1 0 0 0 0
80 81 1 0 0 0 0
41 38 1 0 0 0 0
38 37 1 0 0 0 0
37 36 1 0 0 0 0
41 42 1 0 0 0 0
43 44 1 0 0 0 0
49 50 1 0 0 0 0
51 52 1 0 0 0 0
59 68 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
64 61 1 0 0 0 0
61 60 1 0 0 0 0
60 59 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
39 40 1 0 0 0 0
62 63 1 0 0 0 0
45 46 1 0 0 0 0
68 69 1 0 0 0 0
53 54 1 0 0 0 0
9 8 1 0 0 0 0
8 6 1 0 0 0 0
55 53 1 0 0 0 0
6 5 1 0 0 0 0
53 51 1 0 0 0 0
6 7 2 0 0 0 0
51 49 1 0 0 0 0
5 4 2 0 0 0 0
49 48 1 0 0 0 0
4 3 1 0 0 0 0
48 47 1 0 0 0 0
3 2 1 0 0 0 0
47 55 1 0 0 0 0
2 1 1 0 0 0 0
55 56 1 0 0 0 0
38 39 1 0 0 0 0
36 35 1 0 0 0 0
28 29 1 0 0 0 0
26 25 1 0 0 0 0
61 62 1 0 0 0 0
59 58 1 0 0 0 0
56146 1 0 0 0 0
55145 1 1 0 0 0
49137 1 1 0 0 0
50138 1 0 0 0 0
50139 1 0 0 0 0
50140 1 0 0 0 0
47136 1 6 0 0 0
51141 1 6 0 0 0
52142 1 0 0 0 0
53143 1 1 0 0 0
54144 1 0 0 0 0
36126 1 6 0 0 0
41131 1 6 0 0 0
42132 1 0 0 0 0
43133 1 1 0 0 0
44134 1 0 0 0 0
45135 1 1 0 0 0
39128 1 0 0 0 0
39129 1 0 0 0 0
38127 1 6 0 0 0
40130 1 0 0 0 0
26120 1 6 0 0 0
32123 1 1 0 0 0
33124 1 0 0 0 0
34125 1 6 0 0 0
57147 1 1 0 0 0
28121 1 6 0 0 0
23117 1 0 0 0 0
23118 1 0 0 0 0
24119 1 6 0 0 0
22115 1 0 0 0 0
22116 1 0 0 0 0
74166 1 0 0 0 0
74167 1 0 0 0 0
75168 1 0 0 0 0
75169 1 0 0 0 0
17108 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
71159 1 0 0 0 0
71160 1 0 0 0 0
71161 1 0 0 0 0
79173 1 0 0 0 0
79174 1 0 0 0 0
79175 1 0 0 0 0
72162 1 0 0 0 0
72163 1 0 0 0 0
72164 1 0 0 0 0
21112 1 0 0 0 0
21113 1 0 0 0 0
21114 1 0 0 0 0
77170 1 0 0 0 0
77171 1 0 0 0 0
77172 1 0 0 0 0
80176 1 1 0 0 0
82178 1 1 0 0 0
9 96 1 6 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
14105 1 0 0 0 0
14106 1 0 0 0 0
12 99 1 0 0 0 0
12100 1 0 0 0 0
12101 1 0 0 0 0
85180 1 0 0 0 0
85181 1 0 0 0 0
86182 1 0 0 0 0
31122 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
13104 1 0 0 0 0
83179 1 0 0 0 0
81177 1 0 0 0 0
59148 1 1 0 0 0
64153 1 6 0 0 0
65154 1 0 0 0 0
66155 1 1 0 0 0
67156 1 0 0 0 0
68157 1 6 0 0 0
62150 1 0 0 0 0
62151 1 0 0 0 0
61149 1 1 0 0 0
63152 1 0 0 0 0
69158 1 0 0 0 0
5 95 1 0 0 0 0
4 94 1 0 0 0 0
3 92 1 0 0 0 0
3 93 1 0 0 0 0
2 90 1 0 0 0 0
2 91 1 0 0 0 0
1 87 1 0 0 0 0
1 88 1 0 0 0 0
1 89 1 0 0 0 0
M END
> <DATABASE_ID>
NP0040035
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H96O26/c1-10-11-12-13-34(64)81-33-21-55(3,4)20-27-26-14-15-31-57(7)18-17-32(56(5,6)30(57)16-19-58(31,8)59(26,9)48(74)49(75)60(27,33)24-63)82-54-47(86-52-42(72)39(69)36(66)28(22-61)79-52)44(43(73)45(84-54)50(76)77)83-53-46(40(70)37(67)29(23-62)80-53)85-51-41(71)38(68)35(65)25(2)78-51/h12-14,25,27-33,35-49,51-54,61-63,65-75H,10-11,15-24H2,1-9H3,(H,76,77)/b13-12-/t25-,27-,28+,29+,30-,31+,32-,33-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,51-,52-,53-,54+,57-,58+,59-,60+/m0/s1
> <INCHI_KEY>
IUCFFRZHJQBJND-QBFBLQJXSA-N
> <FORMULA>
C60H96O26
> <MOLECULAR_WEIGHT>
1233.402
> <EXACT_MASS>
1232.618983211
> <JCHEM_ACCEPTOR_COUNT>
25
> <JCHEM_ATOM_COUNT>
182
> <JCHEM_AVERAGE_POLARIZABILITY>
131.6458637980477
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-hex-2-enoyloxy]-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.07
> <JCHEM_LOGP>
-0.26788260599999975
> <ALOGPS_LOGS>
-3.06
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.909688014160446
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281554840085085
> <JCHEM_PKA_STRONGEST_BASIC>
-3.676506702989543
> <JCHEM_POLAR_SURFACE_AREA>
420.66000000000014
> <JCHEM_REFRACTIVITY>
294.5721
> <JCHEM_ROTATABLE_BOND_COUNT>
17
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.07e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-hex-2-enoyloxy]-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0040035 (sasanquasaponin I)
RDKit 3D
182190 0 0 0 0 0 0 0 0999 V2000
6.5993 10.0054 -8.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1869 8.8598 -7.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6856 7.7349 -8.5363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2853 6.6122 -7.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7005 5.4653 -7.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2902 5.0878 -7.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4293 5.7947 -8.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1151 3.8332 -7.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8304 3.1939 -7.3358 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1737 1.7697 -7.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9583 0.8491 -7.9713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0945 1.2913 -9.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4526 -0.5836 -8.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1446 0.8455 -6.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7345 2.2515 -6.1797 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8667 2.1601 -4.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5334 2.0237 -5.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 1.9195 -3.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1096 1.8472 -2.5374 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9758 1.9493 -1.3718 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7919 3.2658 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9799 0.7704 -1.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8937 0.5465 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 0.3631 0.9775 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0143 0.2504 2.0923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7960 -0.9447 2.1244 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0408 -0.6488 1.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9297 -1.7766 1.4407 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2178 -1.2284 0.8111 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2584 -1.8461 0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0853 0.0707 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2270 -2.3534 2.8285 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9132 -3.5995 2.6726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9303 -2.5963 3.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2042 -2.8843 5.0155 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7236 -4.1956 5.2792 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1494 -4.1141 5.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7578 -5.4002 5.5333 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.2731 -5.1856 5.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9517 -6.4372 5.7209 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1509 -6.1813 6.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1324 -6.6725 7.6557 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1590 -5.3304 7.5276 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8804 -4.3356 8.2715 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1082 -4.6816 6.6212 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0618 -5.6620 6.4187 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9547 -5.1732 5.6605 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1345 -5.4581 4.2696 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 -6.8591 3.9662 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3856 -6.9915 2.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8454 -7.5406 4.3934 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0040035 (sasanquasaponin I)HEADER PROTEIN 21-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 21-JUN-21 0 HETATM 1 C UNK 0 6.599 10.005 -8.440 0.00 0.00 C+0 HETATM 2 C UNK 0 7.187 8.860 -7.630 0.00 0.00 C+0 HETATM 3 C UNK 0 7.686 7.735 -8.536 0.00 0.00 C+0 HETATM 4 C UNK 0 8.285 6.612 -7.737 0.00 0.00 C+0 HETATM 5 C UNK 0 7.700 5.465 -7.355 0.00 0.00 C+0 HETATM 6 C UNK 0 6.290 5.088 -7.601 0.00 0.00 C+0 HETATM 7 O UNK 0 5.429 5.795 -8.098 0.00 0.00 O+0 HETATM 8 O UNK 0 6.115 3.833 -7.128 0.00 0.00 O+0 HETATM 9 C UNK 0 4.830 3.194 -7.336 0.00 0.00 C+0 HETATM 10 C UNK 0 5.174 1.770 -7.799 0.00 0.00 C+0 HETATM 11 C UNK 0 3.958 0.849 -7.971 0.00 0.00 C+0 HETATM 12 C UNK 0 3.095 1.291 -9.168 0.00 0.00 C+0 HETATM 13 C UNK 0 4.453 -0.584 -8.255 0.00 0.00 C+0 HETATM 14 C UNK 0 3.145 0.846 -6.664 0.00 0.00 C+0 HETATM 15 C UNK 0 2.735 2.252 -6.180 0.00 0.00 C+0 HETATM 16 C UNK 0 1.867 2.160 -4.913 0.00 0.00 C+0 HETATM 17 C UNK 0 0.533 2.024 -5.065 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.479 1.920 -3.964 0.00 0.00 C+0 HETATM 19 C UNK 0 0.110 1.847 -2.537 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.976 1.949 -1.372 0.00 0.00 C+0 HETATM 21 C UNK 0 -1.792 3.266 -1.426 0.00 0.00 C+0 HETATM 22 C UNK 0 -1.980 0.770 -1.533 0.00 0.00 C+0 HETATM 23 C UNK 0 -2.894 0.547 -0.330 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.120 0.363 0.978 0.00 0.00 C+0 HETATM 25 O UNK 0 -3.014 0.250 2.092 0.00 0.00 O+0 HETATM 26 C UNK 0 -3.796 -0.945 2.124 0.00 0.00 C+0 HETATM 27 O UNK 0 -5.041 -0.649 1.499 0.00 0.00 O+0 HETATM 28 C UNK 0 -5.930 -1.777 1.441 0.00 0.00 C+0 HETATM 29 C UNK 0 -7.218 -1.228 0.811 0.00 0.00 C+0 HETATM 30 O UNK 0 -8.258 -1.846 0.651 0.00 0.00 O+0 HETATM 31 O UNK 0 -7.085 0.071 0.424 0.00 0.00 O+0 HETATM 32 C UNK 0 -6.227 -2.353 2.829 0.00 0.00 C+0 HETATM 33 O UNK 0 -6.913 -3.599 2.673 0.00 0.00 O+0 HETATM 34 C UNK 0 -4.930 -2.596 3.630 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.204 -2.884 5.016 0.00 0.00 O+0 HETATM 36 C UNK 0 -5.724 -4.196 5.279 0.00 0.00 C+0 HETATM 37 O UNK 0 -7.149 -4.114 5.328 0.00 0.00 O+0 HETATM 38 C UNK 0 -7.758 -5.400 5.533 0.00 0.00 C+0 HETATM 39 C UNK 0 -9.273 -5.186 5.624 0.00 0.00 C+0 HETATM 40 O UNK 0 -9.952 -6.437 5.721 0.00 0.00 O+0 HETATM 41 C UNK 0 -7.151 -6.181 6.730 0.00 0.00 C+0 HETATM 42 O UNK 0 -8.132 -6.673 7.656 0.00 0.00 O+0 HETATM 43 C UNK 0 -6.159 -5.330 7.528 0.00 0.00 C+0 HETATM 44 O UNK 0 -6.880 -4.336 8.271 0.00 0.00 O+0 HETATM 45 C UNK 0 -5.108 -4.682 6.621 0.00 0.00 C+0 HETATM 46 O UNK 0 -4.062 -5.662 6.419 0.00 0.00 O+0 HETATM 47 C UNK 0 -2.955 -5.173 5.660 0.00 0.00 C+0 HETATM 48 O UNK 0 -3.135 -5.458 4.270 0.00 0.00 O+0 HETATM 49 C UNK 0 -3.151 -6.859 3.966 0.00 0.00 C+0 HETATM 50 C UNK 0 -3.386 -6.992 2.465 0.00 0.00 C+0 HETATM 51 C UNK 0 -1.845 -7.541 4.393 0.00 0.00 C+0 HETATM 52 O UNK 0 -1.909 -8.954 4.175 0.00 0.00 O+0 HETATM 53 C UNK 0 -1.582 -7.277 5.880 0.00 0.00 C+0 HETATM 54 O UNK 0 -0.283 -7.803 6.209 0.00 0.00 O+0 HETATM 55 C UNK 0 -1.638 -5.781 6.186 0.00 0.00 C+0 HETATM 56 O UNK 0 -0.482 -5.172 5.574 0.00 0.00 O+0 HETATM 57 C UNK 0 -4.031 -1.348 3.592 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.757 -1.631 4.211 0.00 0.00 O+0 HETATM 59 C UNK 0 -2.579 -0.936 5.455 0.00 0.00 C+0 HETATM 60 O UNK 0 -2.748 0.470 5.248 0.00 0.00 O+0 HETATM 61 C UNK 0 -2.592 1.254 6.431 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.878 2.717 6.064 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.697 3.569 7.193 0.00 0.00 O+0 HETATM 64 C UNK 0 -1.179 1.092 7.010 0.00 0.00 C+0 HETATM 65 O UNK 0 -1.012 1.762 8.264 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.903 -0.391 7.242 0.00 0.00 C+0 HETATM 67 O UNK 0 0.457 -0.589 7.667 0.00 0.00 O+0 HETATM 68 C UNK 0 -1.151 -1.215 5.979 0.00 0.00 C+0 HETATM 69 O UNK 0 -0.911 -2.599 6.306 0.00 0.00 O+0 HETATM 70 C UNK 0 -1.114 1.529 1.260 0.00 0.00 C+0 HETATM 71 C UNK 0 -0.221 1.080 2.452 0.00 0.00 C+0 HETATM 72 C UNK 0 -1.845 2.800 1.738 0.00 0.00 C+0 HETATM 73 C UNK 0 -0.215 1.750 -0.012 0.00 0.00 C+0 HETATM 74 C UNK 0 0.893 2.810 0.148 0.00 0.00 C+0 HETATM 75 C UNK 0 1.947 2.674 -0.954 0.00 0.00 C+0 HETATM 76 C UNK 0 1.401 2.746 -2.408 0.00 0.00 C+0 HETATM 77 C UNK 0 1.050 4.241 -2.681 0.00 0.00 C+0 HETATM 78 C UNK 0 2.517 2.215 -3.508 0.00 0.00 C+0 HETATM 79 C UNK 0 2.950 0.750 -3.182 0.00 0.00 C+0 HETATM 80 C UNK 0 3.792 3.144 -3.499 0.00 0.00 C+0 HETATM 81 O UNK 0 4.635 2.842 -2.369 0.00 0.00 O+0 HETATM 82 C UNK 0 4.689 3.070 -4.758 0.00 0.00 C+0 HETATM 83 O UNK 0 5.416 1.838 -4.755 0.00 0.00 O+0 HETATM 84 C UNK 0 3.901 3.283 -6.073 0.00 0.00 C+0 HETATM 85 C UNK 0 3.241 4.703 -6.055 0.00 0.00 C+0 HETATM 86 O UNK 0 4.144 5.730 -5.669 0.00 0.00 O+0 HETATM 87 H UNK 0 6.249 10.800 -7.773 0.00 0.00 H+0 HETATM 88 H UNK 0 7.347 10.433 -9.115 0.00 0.00 H+0 HETATM 89 H UNK 0 5.749 9.666 -9.039 0.00 0.00 H+0 HETATM 90 H UNK 0 6.422 8.479 -6.943 0.00 0.00 H+0 HETATM 91 H UNK 0 8.011 9.241 -7.015 0.00 0.00 H+0 HETATM 92 H UNK 0 8.460 8.121 -9.211 0.00 0.00 H+0 HETATM 93 H UNK 0 6.881 7.381 -9.188 0.00 0.00 H+0 HETATM 94 H UNK 0 9.327 6.760 -7.454 0.00 0.00 H+0 HETATM 95 H UNK 0 8.279 4.738 -6.792 0.00 0.00 H+0 HETATM 96 H UNK 0 4.323 3.677 -8.181 0.00 0.00 H+0 HETATM 97 H UNK 0 5.892 1.320 -7.102 0.00 0.00 H+0 HETATM 98 H UNK 0 5.729 1.836 -8.745 0.00 0.00 H+0 HETATM 99 H UNK 0 2.718 2.313 -9.064 0.00 0.00 H+0 HETATM 100 H UNK 0 2.226 0.633 -9.288 0.00 0.00 H+0 HETATM 101 H UNK 0 3.670 1.252 -10.100 0.00 0.00 H+0 HETATM 102 H UNK 0 5.078 -0.959 -7.437 0.00 0.00 H+0 HETATM 103 H UNK 0 3.611 -1.276 -8.374 0.00 0.00 H+0 HETATM 104 H UNK 0 5.050 -0.622 -9.173 0.00 0.00 H+0 HETATM 105 H UNK 0 2.244 0.232 -6.803 0.00 0.00 H+0 HETATM 106 H UNK 0 3.730 0.333 -5.897 0.00 0.00 H+0 HETATM 107 H UNK 0 2.075 2.643 -6.969 0.00 0.00 H+0 HETATM 108 H UNK 0 0.110 1.982 -6.068 0.00 0.00 H+0 HETATM 109 H UNK 0 -1.151 2.773 -4.080 0.00 0.00 H+0 HETATM 110 H UNK 0 -1.081 1.022 -4.152 0.00 0.00 H+0 HETATM 111 H UNK 0 0.470 0.815 -2.437 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.917 3.647 -2.440 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.811 3.143 -1.052 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.352 4.069 -0.832 0.00 0.00 H+0 HETATM 115 H UNK 0 -1.427 -0.162 -1.710 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.609 0.927 -2.418 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.493 -0.350 -0.532 0.00 0.00 H+0 HETATM 118 H UNK 0 -3.628 1.352 -0.226 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.540 -0.568 0.907 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.277 -1.752 1.590 0.00 0.00 H+0 HETATM 121 H UNK 0 -5.518 -2.523 0.751 0.00 0.00 H+0 HETATM 122 H UNK 0 -6.175 0.368 0.661 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.885 -1.677 3.391 0.00 0.00 H+0 HETATM 124 H UNK 0 -7.436 -3.716 3.492 0.00 0.00 H+0 HETATM 125 H UNK 0 -4.375 -3.444 3.210 0.00 0.00 H+0 HETATM 126 H UNK 0 -5.456 -4.880 4.468 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.570 -5.998 4.630 0.00 0.00 H+0 HETATM 128 H UNK 0 -9.530 -4.571 6.493 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.632 -4.659 4.732 0.00 0.00 H+0 HETATM 130 H UNK 0 -10.904 -6.239 5.646 0.00 0.00 H+0 HETATM 131 H UNK 0 -6.626 -7.060 6.335 0.00 0.00 H+0 HETATM 132 H UNK 0 -8.855 -7.061 7.115 0.00 0.00 H+0 HETATM 133 H UNK 0 -5.670 -5.964 8.278 0.00 0.00 H+0 HETATM 134 H UNK 0 -7.613 -4.830 8.693 0.00 0.00 H+0 HETATM 135 H UNK 0 -4.661 -3.835 7.160 0.00 0.00 H+0 HETATM 136 H UNK 0 -2.888 -4.086 5.750 0.00 0.00 H+0 HETATM 137 H UNK 0 -4.005 -7.328 4.471 0.00 0.00 H+0 HETATM 138 H UNK 0 -2.578 -6.514 1.899 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.459 -8.039 2.158 0.00 0.00 H+0 HETATM 140 H UNK 0 -4.312 -6.481 2.179 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.004 -7.163 3.798 0.00 0.00 H+0 HETATM 142 H UNK 0 -1.148 -9.324 4.667 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.308 -7.827 6.491 0.00 0.00 H+0 HETATM 144 H UNK 0 0.343 -7.088 5.964 0.00 0.00 H+0 HETATM 145 H UNK 0 -1.543 -5.626 7.267 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.634 -4.201 5.612 0.00 0.00 H+0 HETATM 147 H UNK 0 -4.548 -0.532 4.115 0.00 0.00 H+0 HETATM 148 H UNK 0 -3.328 -1.308 6.165 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.333 0.944 7.180 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.212 3.052 5.261 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.907 2.818 5.701 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.000 4.455 6.920 0.00 0.00 H+0 HETATM 153 H UNK 0 -0.427 1.497 6.321 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.466 2.631 8.177 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.521 -0.770 8.066 0.00 0.00 H+0 HETATM 156 H UNK 0 0.606 0.097 8.351 0.00 0.00 H+0 HETATM 157 H UNK 0 -0.414 -0.955 5.210 0.00 0.00 H+0 HETATM 158 H UNK 0 -0.086 -2.561 6.842 0.00 0.00 H+0 HETATM 159 H UNK 0 0.414 0.231 2.176 0.00 0.00 H+0 HETATM 160 H UNK 0 0.427 1.887 2.808 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.825 0.769 3.311 0.00 0.00 H+0 HETATM 162 H UNK 0 -2.291 2.651 2.728 0.00 0.00 H+0 HETATM 163 H UNK 0 -2.665 3.091 1.079 0.00 0.00 H+0 HETATM 164 H UNK 0 -1.162 3.650 1.827 0.00 0.00 H+0 HETATM 165 H UNK 0 0.322 0.792 -0.121 0.00 0.00 H+0 HETATM 166 H UNK 0 1.416 2.682 1.101 0.00 0.00 H+0 HETATM 167 H UNK 0 0.491 3.826 0.167 0.00 0.00 H+0 HETATM 168 H UNK 0 2.448 1.720 -0.773 0.00 0.00 H+0 HETATM 169 H UNK 0 2.707 3.448 -0.794 0.00 0.00 H+0 HETATM 170 H UNK 0 1.893 4.907 -2.476 0.00 0.00 H+0 HETATM 171 H UNK 0 0.257 4.610 -2.034 0.00 0.00 H+0 HETATM 172 H UNK 0 0.729 4.422 -3.709 0.00 0.00 H+0 HETATM 173 H UNK 0 3.746 0.395 -3.836 0.00 0.00 H+0 HETATM 174 H UNK 0 2.135 0.030 -3.307 0.00 0.00 H+0 HETATM 175 H UNK 0 3.343 0.633 -2.171 0.00 0.00 H+0 HETATM 176 H UNK 0 3.499 4.187 -3.389 0.00 0.00 H+0 HETATM 177 H UNK 0 5.227 3.608 -2.251 0.00 0.00 H+0 HETATM 178 H UNK 0 5.463 3.840 -4.654 0.00 0.00 H+0 HETATM 179 H UNK 0 5.636 1.667 -3.817 0.00 0.00 H+0 HETATM 180 H UNK 0 2.817 4.954 -7.035 0.00 0.00 H+0 HETATM 181 H UNK 0 2.408 4.753 -5.351 0.00 0.00 H+0 HETATM 182 H UNK 0 4.402 6.192 -6.495 0.00 0.00 H+0 CONECT 1 2 87 88 89 CONECT 2 3 1 90 91 CONECT 3 4 2 92 93 CONECT 4 5 3 94 CONECT 5 6 4 95 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 9 6 CONECT 9 84 10 8 96 CONECT 10 9 11 97 98 CONECT 11 10 14 12 13 CONECT 12 11 99 100 101 CONECT 13 11 102 103 104 CONECT 14 15 11 105 106 CONECT 15 14 16 84 107 CONECT 16 17 78 15 CONECT 17 16 18 108 CONECT 18 19 17 109 110 CONECT 19 76 18 20 111 CONECT 20 19 21 22 73 CONECT 21 20 112 113 114 CONECT 22 23 20 115 116 CONECT 23 24 22 117 118 CONECT 24 23 70 25 119 CONECT 25 24 26 CONECT 26 57 27 25 120 CONECT 27 28 26 CONECT 28 32 27 29 121 CONECT 29 30 31 28 CONECT 30 29 CONECT 31 29 122 CONECT 32 34 28 33 123 CONECT 33 32 124 CONECT 34 57 32 35 125 CONECT 35 34 36 CONECT 36 45 37 35 126 CONECT 37 38 36 CONECT 38 41 37 39 127 CONECT 39 40 38 128 129 CONECT 40 39 130 CONECT 41 43 38 42 131 CONECT 42 41 132 CONECT 43 45 41 44 133 CONECT 44 43 134 CONECT 45 36 43 46 135 CONECT 46 47 45 CONECT 47 46 48 55 136 CONECT 48 49 47 CONECT 49 50 51 48 137 CONECT 50 49 138 139 140 CONECT 51 52 53 49 141 CONECT 52 51 142 CONECT 53 54 55 51 143 CONECT 54 53 144 CONECT 55 53 47 56 145 CONECT 56 55 146 CONECT 57 26 34 58 147 CONECT 58 57 59 CONECT 59 68 60 58 148 CONECT 60 61 59 CONECT 61 64 60 62 149 CONECT 62 63 61 150 151 CONECT 63 62 152 CONECT 64 66 61 65 153 CONECT 65 64 154 CONECT 66 68 64 67 155 CONECT 67 66 156 CONECT 68 59 66 69 157 CONECT 69 68 158 CONECT 70 71 72 24 73 CONECT 71 70 159 160 161 CONECT 72 70 162 163 164 CONECT 73 70 20 74 165 CONECT 74 73 75 166 167 CONECT 75 76 74 168 169 CONECT 76 75 19 78 77 CONECT 77 76 170 171 172 CONECT 78 76 79 16 80 CONECT 79 78 173 174 175 CONECT 80 78 82 81 176 CONECT 81 80 177 CONECT 82 80 84 83 178 CONECT 83 82 179 CONECT 84 9 82 15 85 CONECT 85 84 86 180 181 CONECT 86 85 182 CONECT 87 1 CONECT 88 1 CONECT 89 1 CONECT 90 2 CONECT 91 2 CONECT 92 3 CONECT 93 3 CONECT 94 4 CONECT 95 5 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 12 CONECT 100 12 CONECT 101 12 CONECT 102 13 CONECT 103 13 CONECT 104 13 CONECT 105 14 CONECT 106 14 CONECT 107 15 CONECT 108 17 CONECT 109 18 CONECT 110 18 CONECT 111 19 CONECT 112 21 CONECT 113 21 CONECT 114 21 CONECT 115 22 CONECT 116 22 CONECT 117 23 CONECT 118 23 CONECT 119 24 CONECT 120 26 CONECT 121 28 CONECT 122 31 CONECT 123 32 CONECT 124 33 CONECT 125 34 CONECT 126 36 CONECT 127 38 CONECT 128 39 CONECT 129 39 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 50 CONECT 141 51 CONECT 142 52 CONECT 143 53 CONECT 144 54 CONECT 145 55 CONECT 146 56 CONECT 147 57 CONECT 148 59 CONECT 149 61 CONECT 150 62 CONECT 151 62 CONECT 152 63 CONECT 153 64 CONECT 154 65 CONECT 155 66 CONECT 156 67 CONECT 157 68 CONECT 158 69 CONECT 159 71 CONECT 160 71 CONECT 161 71 CONECT 162 72 CONECT 163 72 CONECT 164 72 CONECT 165 73 CONECT 166 74 CONECT 167 74 CONECT 168 75 CONECT 169 75 CONECT 170 77 CONECT 171 77 CONECT 172 77 CONECT 173 79 CONECT 174 79 CONECT 175 79 CONECT 176 80 CONECT 177 81 CONECT 178 82 CONECT 179 83 CONECT 180 85 CONECT 181 85 CONECT 182 86 MASTER 0 0 0 0 0 0 0 0 182 0 380 0 END SMILES for NP0040035 (sasanquasaponin I)[H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] INCHI for NP0040035 (sasanquasaponin I)InChI=1S/C60H96O26/c1-10-11-12-13-34(64)81-33-21-55(3,4)20-27-26-14-15-31-57(7)18-17-32(56(5,6)30(57)16-19-58(31,8)59(26,9)48(74)49(75)60(27,33)24-63)82-54-47(86-52-42(72)39(69)36(66)28(22-61)79-52)44(43(73)45(84-54)50(76)77)83-53-46(40(70)37(67)29(23-62)80-53)85-51-41(71)38(68)35(65)25(2)78-51/h12-14,25,27-33,35-49,51-54,61-63,65-75H,10-11,15-24H2,1-9H3,(H,76,77)/b13-12-/t25-,27-,28+,29+,30-,31+,32-,33-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,51-,52-,53-,54+,57-,58+,59-,60+/m0/s1 3D Structure for NP0040035 (sasanquasaponin I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H96O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1233.4020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1232.61898 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-hex-2-enoyloxy]-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9S,12aS,14aR,14bR)-9-[(2Z)-hex-2-enoyloxy]-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@]5([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@]([H])(OC(=O)C(\[H])=C(\[H])C([H])([H])C([H])([H])C([H])([H])[H])[C@]5(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H96O26/c1-10-11-12-13-34(64)81-33-21-55(3,4)20-27-26-14-15-31-57(7)18-17-32(56(5,6)30(57)16-19-58(31,8)59(26,9)48(74)49(75)60(27,33)24-63)82-54-47(86-52-42(72)39(69)36(66)28(22-61)79-52)44(43(73)45(84-54)50(76)77)83-53-46(40(70)37(67)29(23-62)80-53)85-51-41(71)38(68)35(65)25(2)78-51/h12-14,25,27-33,35-49,51-54,61-63,65-75H,10-11,15-24H2,1-9H3,(H,76,77)/b13-12-/t25-,27-,28+,29+,30-,31+,32-,33-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,51-,52-,53-,54+,57-,58+,59-,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IUCFFRZHJQBJND-QBFBLQJXSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aliphatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 28527341 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 49871628 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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