Showing NP-Card for 3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L- (NP0032427)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:14:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032427 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | 3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L- | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | 3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L- is found in Gynostemma cardiospermum. It was first documented in 2006 (Yin, F., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-)
Mrv1652306202101143D
184192 0 0 0 0 999 V2000
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M END
3D MOL for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-)
RDKit 3D
184192 0 0 0 0 0 0 0 0999 V2000
0.5547 -1.7716 -4.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -1.9493 -2.6725 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4765 -1.1825 -2.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 0.2226 -2.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3086 0.9227 -1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 0.6689 -1.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6691 0.8391 -0.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9805 -0.4024 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 -0.9483 0.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7850 -0.1643 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -0.7250 2.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 -2.2531 3.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9315 -2.4627 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 -3.0035 1.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9043 -4.5305 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -4.9424 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0786 -4.2720 3.8147 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9408 -4.9228 4.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 -2.7246 3.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0416 -1.9868 5.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 -2.5462 5.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -3.2466 4.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5394 -3.7996 5.3544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2628 -2.9692 6.4523 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4562 -2.9695 7.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6299 -3.6081 6.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 -2.8231 7.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5225 -2.1199 7.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 -1.2784 8.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8237 -1.6386 8.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1273 0.2056 8.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9253 -1.5125 9.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 -1.5288 5.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1043 -0.5317 6.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 -1.5300 4.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 -0.2439 4.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3376 -0.0091 3.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 1.2187 2.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2164 1.3372 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3310 2.4338 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7511 1.2494 1.7183 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9684 2.5116 1.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9488 0.9875 2.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1514 0.8819 1.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 -0.2971 3.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8699 -0.4496 4.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -5.2514 5.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8536 -5.5927 5.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5210 -4.4946 4.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3021 -4.8369 2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 -2.4787 0.8803 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1553 -3.1501 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 -2.8644 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9219 -4.0096 1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3205 -1.8506 1.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 1.4449 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 0.9140 -2.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 1.3762 -3.6383 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3136 0.3771 -4.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 1.6651 -3.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9481 1.5645 -4.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 2.6765 -5.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8522 2.4257 -6.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8773 3.4518 -7.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9683 3.0881 -8.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0920 4.1236 -9.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 3.7460 -10.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3917 2.7432 -10.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8161 2.7039 -12.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6727 1.2617 -12.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2419 3.2380 -12.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6700 3.1375 -13.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 4.7056 -12.0281 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6629 4.9797 -11.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 5.0204 -10.9006 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8647 6.0609 -10.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 3.5918 -7.7360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4529 4.6882 -8.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 3.8361 -6.6748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8753 3.8297 -7.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 2.7746 -5.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4645 3.1272 -4.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 0.5229 -1.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3157 1.9367 -1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 -0.1954 -1.8508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5622 0.4035 -3.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -1.6897 -2.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9502 -2.2686 -0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 -1.9908 -4.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -0.7516 -4.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 -2.4474 -4.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 -2.9940 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 0.6184 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 -0.3582 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 1.5383 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -0.8614 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 -0.1132 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 0.8823 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6386 -0.1585 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -0.5082 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -1.8054 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 -2.2389 5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 -3.4743 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 -2.7648 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 -5.0477 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 -4.8983 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -4.6812 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 -6.0348 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 -5.9995 4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -4.4814 5.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -4.8506 4.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -2.3767 2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -0.9370 4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -1.9704 5.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9710 -3.2303 6.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -1.7072 6.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 -2.5165 3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -3.8599 4.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 -2.1017 8.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4756 -4.6076 7.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 -3.7432 5.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -2.8269 8.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8728 -2.1056 6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9897 -2.6968 8.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2216 -1.4435 7.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4145 -1.0655 9.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6841 0.8284 8.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0716 0.4812 8.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4460 0.4697 7.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0527 -2.4607 10.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 0.5465 4.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 2.0654 3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 1.4673 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 0.4150 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 2.3743 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 0.4861 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 2.7770 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1119 1.8366 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1148 1.6446 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 -1.1660 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6608 -0.2790 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 -5.9246 5.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1893 -5.4011 6.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -5.6002 5.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 -6.5988 4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3725 -4.9894 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 -5.7729 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -4.0311 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 -2.7142 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -3.0356 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3790 -4.2209 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1429 -2.2874 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3130 1.2809 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 -0.1795 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 2.2898 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5810 0.6415 -5.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 2.6740 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 3.6004 -4.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 4.4080 -6.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 2.1303 -8.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 2.9610 -7.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 3.3487 -9.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 3.3131 -12.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 1.1610 -13.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 0.9034 -12.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 0.5987 -12.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9389 2.6363 -11.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5705 3.5161 -13.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1259 5.3806 -12.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 5.7609 -11.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 5.4029 -11.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2471 6.1415 -9.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 2.6830 -8.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 4.6045 -9.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5435 4.8362 -6.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 4.4024 -8.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 1.8026 -5.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 3.2965 -5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 0.1777 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4346 2.3672 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 -0.0545 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 1.3685 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 -2.1768 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 -3.2164 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
73 74 1 0
71 73 1 0
73 75 1 0
75 67 1 0
67 68 1 0
68 69 1 0
36 45 1 0
45 43 1 0
43 41 1 0
41 38 1 0
38 37 1 0
37 36 1 0
41 42 1 0
43 44 1 0
45 46 1 0
69 71 1 0
39 40 1 0
22 49 1 0
67 66 1 0
62 81 1 0
81 79 1 0
48 47 1 0
47 23 1 0
23 22 1 0
49 48 1 0
10 9 1 0
79 77 1 0
77 64 1 0
64 63 1 0
63 62 1 0
10 11 1 0
9 51 1 0
51 14 1 0
12 11 1 0
12 14 1 0
77 78 1 0
79 80 1 0
81 82 1 0
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
87 85 1 0
85 83 1 0
19 20 1 0
17 49 1 0
22 21 1 0
21 20 1 0
83 4 1 0
23 24 1 0
4 3 1 0
24 26 1 0
3 2 1 0
26 27 1 0
2 87 1 0
27 28 2 0
4 5 1 0
28 29 1 0
7 6 1 0
29 30 1 0
6 60 1 0
29 31 1 0
9 8 1 0
60 58 1 0
51 53 1 1
58 57 1 0
12 13 1 1
57 56 1 0
17 18 1 1
56 7 1 0
24 25 1 1
51 52 1 0
58 59 1 0
49 50 1 6
60 61 1 0
24 33 1 0
53 54 2 0
53 55 1 0
33 35 1 0
33 34 2 0
65 66 1 0
85 86 1 0
29 32 1 1
71 72 1 0
69 70 1 0
75 76 1 0
87 88 1 0
2 1 1 0
83 84 1 0
64 65 1 0
62 61 1 0
7 8 1 0
6 5 1 0
38 39 1 0
36 35 1 0
76172 1 0
72168 1 0
71167 1 1
67162 1 1
70164 1 0
70165 1 0
70166 1 0
69163 1 6
75171 1 6
73169 1 6
74170 1 0
84180 1 0
88184 1 0
87183 1 6
4 93 1 6
1 89 1 0
1 90 1 0
1 91 1 0
2 92 1 6
83179 1 1
85181 1 1
86182 1 0
62158 1 1
77173 1 6
78174 1 0
79175 1 1
80176 1 0
81177 1 6
82178 1 0
65160 1 0
65161 1 0
64159 1 1
7 95 1 1
58155 1 6
59156 1 0
60157 1 1
6 94 1 6
57153 1 0
57154 1 0
36131 1 1
41136 1 6
42137 1 0
43138 1 1
44139 1 0
45140 1 6
46141 1 0
39133 1 0
39134 1 0
38132 1 1
40135 1 0
22117 1 6
48144 1 0
48145 1 0
47142 1 0
47143 1 0
23118 1 6
10 97 1 0
10 98 1 0
9 96 1 6
11 99 1 0
11100 1 0
14104 1 6
15105 1 0
15106 1 0
16107 1 0
16108 1 0
19112 1 6
21115 1 0
21116 1 0
20113 1 0
20114 1 0
26120 1 0
26121 1 0
27122 1 0
28123 1 0
30124 1 0
30125 1 0
30126 1 0
31127 1 0
31128 1 0
31129 1 0
13101 1 0
13102 1 0
13103 1 0
18109 1 0
18110 1 0
18111 1 0
25119 1 0
52149 1 0
52150 1 0
52151 1 0
50146 1 0
50147 1 0
50148 1 0
55152 1 0
32130 1 0
M END
3D SDF for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-)
Mrv1652306202101143D
184192 0 0 0 0 999 V2000
0.5547 -1.7716 -4.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -1.9493 -2.6725 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4765 -1.1825 -2.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 0.2226 -2.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3086 0.9227 -1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 0.6689 -1.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6691 0.8391 -0.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9805 -0.4024 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 -0.9483 0.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7850 -0.1643 1.9628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6591 -0.7250 2.8285 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7520 -2.2531 3.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9315 -2.4627 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 -3.0035 1.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9043 -4.5305 1.9558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5240 -4.9424 2.4770 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0786 -4.2720 3.8147 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9408 -4.9228 4.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 -2.7246 3.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0416 -1.9868 5.0232 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2758 -2.5462 5.7285 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2135 -3.2466 4.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5394 -3.7996 5.3544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2628 -2.9692 6.4523 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4562 -2.9695 7.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6299 -3.6081 6.8134 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4144 -2.8231 7.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5225 -2.1199 7.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 -1.2784 8.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8237 -1.6386 8.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1273 0.2056 8.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9253 -1.5125 9.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 -1.5288 5.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1043 -0.5317 6.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 -1.5300 4.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 -0.2439 4.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3376 -0.0091 3.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 1.2187 2.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2164 1.3372 1.6449 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3310 2.4338 0.7418 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7511 1.2494 1.7183 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9684 2.5116 1.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9488 0.9875 2.6296 C 0 0 2 0 0 0 0 0 0 0 0 0
8.1514 0.8819 1.8490 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7595 -0.2971 3.4300 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8699 -0.4496 4.3297 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2187 -5.2514 5.7468 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8536 -5.5927 5.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5210 -4.4946 4.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3021 -4.8369 2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1685 -2.4787 0.8803 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1553 -3.1501 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5217 -2.8644 1.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9219 -4.0096 1.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3205 -1.8506 1.8381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8881 1.4449 -1.2810 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 0.9140 -2.5327 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3514 1.3762 -3.6383 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3136 0.3771 -4.6623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 1.6651 -3.0856 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9481 1.5645 -4.1215 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9086 2.6765 -5.0168 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8522 2.4257 -6.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8773 3.4518 -7.0559 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9683 3.0881 -8.0747 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0920 4.1236 -9.0550 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0033 3.7460 -10.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3917 2.7432 -10.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8161 2.7039 -12.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6727 1.2617 -12.7571 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2419 3.2380 -12.4744 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6700 3.1375 -13.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3145 4.7056 -12.0281 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6629 4.9797 -11.6115 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3257 5.0204 -10.9006 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.8647 6.0609 -10.0696 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5023 3.5918 -7.7360 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4529 4.6882 -8.6558 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 3.8361 -6.6748 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8753 3.8297 -7.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4778 2.7746 -5.5796 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4645 3.1272 -4.5512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0366 0.5229 -1.2247 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3157 1.9367 -1.1508 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2357 -0.1954 -1.8508 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5622 0.4035 -3.1100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9392 -1.6897 -2.0127 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9502 -2.2686 -0.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4434 -1.9908 -4.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7913 -0.7516 -4.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2720 -2.4474 -4.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2937 -2.9940 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1337 0.6184 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 -0.3582 -2.3390 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2868 1.5383 -0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0028 -0.8614 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 -0.1132 2.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5422 0.8823 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6386 -0.1585 3.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -0.5082 2.3183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7756 -1.8054 3.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6657 -2.2389 5.1369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 -3.4743 4.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 -2.7648 1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0486 -5.0477 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6917 -4.8983 2.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1656 -4.6812 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 -6.0348 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 -5.9995 4.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 -4.4814 5.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 -4.8506 4.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -2.3767 2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -0.9370 4.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7706 -1.9704 5.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9710 -3.2303 6.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7697 -1.7072 6.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4813 -2.5165 3.9758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2477 -3.8599 4.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6035 -2.1017 8.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4756 -4.6076 7.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2337 -3.7432 5.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -2.8269 8.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8728 -2.1056 6.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9897 -2.6968 8.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2216 -1.4435 7.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4145 -1.0655 9.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6841 0.8284 8.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0716 0.4812 8.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4460 0.4697 7.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0527 -2.4607 10.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 0.5465 4.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 2.0654 3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 1.4673 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 0.4150 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 2.3743 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 0.4861 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 2.7770 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1119 1.8366 3.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1148 1.6446 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 -1.1660 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6608 -0.2790 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 -5.9246 5.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1893 -5.4011 6.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 -5.6002 5.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8436 -6.5988 4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3725 -4.9894 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 -5.7729 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -4.0311 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9139 -2.7142 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -3.0356 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3790 -4.2209 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1429 -2.2874 2.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3130 1.2809 -2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3760 -0.1795 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7422 2.2898 -4.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5810 0.6415 -5.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 2.6740 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 3.6004 -4.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 4.4080 -6.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 2.1303 -8.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 2.9610 -7.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9195 3.3487 -9.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 3.3131 -12.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9000 1.1610 -13.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 0.9034 -12.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 0.5987 -12.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9389 2.6363 -11.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5705 3.5161 -13.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1259 5.3806 -12.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5888 5.7609 -11.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3945 5.4029 -11.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2471 6.1415 -9.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 2.6830 -8.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2407 4.6045 -9.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5435 4.8362 -6.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7935 4.4024 -8.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1578 1.8026 -5.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3007 3.2965 -5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 0.1777 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4346 2.3672 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 -0.0545 -1.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5759 1.3685 -2.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7316 -2.1768 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7459 -3.2164 -0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
73 74 1 0 0 0 0
71 73 1 0 0 0 0
73 75 1 0 0 0 0
75 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
36 45 1 0 0 0 0
45 43 1 0 0 0 0
43 41 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
45 46 1 0 0 0 0
69 71 1 0 0 0 0
39 40 1 0 0 0 0
22 49 1 0 0 0 0
67 66 1 0 0 0 0
62 81 1 0 0 0 0
81 79 1 0 0 0 0
48 47 1 0 0 0 0
47 23 1 0 0 0 0
23 22 1 0 0 0 0
49 48 1 0 0 0 0
10 9 1 0 0 0 0
79 77 1 0 0 0 0
77 64 1 0 0 0 0
64 63 1 0 0 0 0
63 62 1 0 0 0 0
10 11 1 0 0 0 0
9 51 1 0 0 0 0
51 14 1 0 0 0 0
12 11 1 0 0 0 0
12 14 1 0 0 0 0
77 78 1 0 0 0 0
79 80 1 0 0 0 0
81 82 1 0 0 0 0
12 19 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
19 17 1 0 0 0 0
87 85 1 0 0 0 0
85 83 1 0 0 0 0
19 20 1 0 0 0 0
17 49 1 0 0 0 0
22 21 1 0 0 0 0
21 20 1 0 0 0 0
83 4 1 0 0 0 0
23 24 1 0 0 0 0
4 3 1 0 0 0 0
24 26 1 0 0 0 0
3 2 1 0 0 0 0
26 27 1 0 0 0 0
2 87 1 0 0 0 0
27 28 2 0 0 0 0
4 5 1 0 0 0 0
28 29 1 0 0 0 0
7 6 1 0 0 0 0
29 30 1 0 0 0 0
6 60 1 0 0 0 0
29 31 1 0 0 0 0
9 8 1 0 0 0 0
60 58 1 0 0 0 0
51 53 1 1 0 0 0
58 57 1 0 0 0 0
12 13 1 1 0 0 0
57 56 1 0 0 0 0
17 18 1 1 0 0 0
56 7 1 0 0 0 0
24 25 1 1 0 0 0
51 52 1 0 0 0 0
58 59 1 0 0 0 0
49 50 1 6 0 0 0
60 61 1 0 0 0 0
24 33 1 0 0 0 0
53 54 2 0 0 0 0
53 55 1 0 0 0 0
33 35 1 0 0 0 0
33 34 2 0 0 0 0
65 66 1 0 0 0 0
85 86 1 0 0 0 0
29 32 1 1 0 0 0
71 72 1 0 0 0 0
69 70 1 0 0 0 0
75 76 1 0 0 0 0
87 88 1 0 0 0 0
2 1 1 0 0 0 0
83 84 1 0 0 0 0
64 65 1 0 0 0 0
62 61 1 0 0 0 0
7 8 1 0 0 0 0
6 5 1 0 0 0 0
38 39 1 0 0 0 0
36 35 1 0 0 0 0
76172 1 0 0 0 0
72168 1 0 0 0 0
71167 1 1 0 0 0
67162 1 1 0 0 0
70164 1 0 0 0 0
70165 1 0 0 0 0
70166 1 0 0 0 0
69163 1 6 0 0 0
75171 1 6 0 0 0
73169 1 6 0 0 0
74170 1 0 0 0 0
84180 1 0 0 0 0
88184 1 0 0 0 0
87183 1 6 0 0 0
4 93 1 6 0 0 0
1 89 1 0 0 0 0
1 90 1 0 0 0 0
1 91 1 0 0 0 0
2 92 1 6 0 0 0
83179 1 1 0 0 0
85181 1 1 0 0 0
86182 1 0 0 0 0
62158 1 1 0 0 0
77173 1 6 0 0 0
78174 1 0 0 0 0
79175 1 1 0 0 0
80176 1 0 0 0 0
81177 1 6 0 0 0
82178 1 0 0 0 0
65160 1 0 0 0 0
65161 1 0 0 0 0
64159 1 1 0 0 0
7 95 1 1 0 0 0
58155 1 6 0 0 0
59156 1 0 0 0 0
60157 1 1 0 0 0
6 94 1 6 0 0 0
57153 1 0 0 0 0
57154 1 0 0 0 0
36131 1 1 0 0 0
41136 1 6 0 0 0
42137 1 0 0 0 0
43138 1 1 0 0 0
44139 1 0 0 0 0
45140 1 6 0 0 0
46141 1 0 0 0 0
39133 1 0 0 0 0
39134 1 0 0 0 0
38132 1 1 0 0 0
40135 1 0 0 0 0
22117 1 6 0 0 0
48144 1 0 0 0 0
48145 1 0 0 0 0
47142 1 0 0 0 0
47143 1 0 0 0 0
23118 1 6 0 0 0
10 97 1 0 0 0 0
10 98 1 0 0 0 0
9 96 1 6 0 0 0
11 99 1 0 0 0 0
11100 1 0 0 0 0
14104 1 6 0 0 0
15105 1 0 0 0 0
15106 1 0 0 0 0
16107 1 0 0 0 0
16108 1 0 0 0 0
19112 1 6 0 0 0
21115 1 0 0 0 0
21116 1 0 0 0 0
20113 1 0 0 0 0
20114 1 0 0 0 0
26120 1 0 0 0 0
26121 1 0 0 0 0
27122 1 0 0 0 0
28123 1 0 0 0 0
30124 1 0 0 0 0
30125 1 0 0 0 0
30126 1 0 0 0 0
31127 1 0 0 0 0
31128 1 0 0 0 0
31129 1 0 0 0 0
13101 1 0 0 0 0
13102 1 0 0 0 0
13103 1 0 0 0 0
18109 1 0 0 0 0
18110 1 0 0 0 0
18111 1 0 0 0 0
25119 1 0 0 0 0
52149 1 0 0 0 0
52150 1 0 0 0 0
52151 1 0 0 0 0
50146 1 0 0 0 0
50147 1 0 0 0 0
50148 1 0 0 0 0
55152 1 0 0 0 0
32130 1 0 0 0 0
M END
> <DATABASE_ID>
NP0032427
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@](O[H])(C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C59H96O29/c1-23-33(62)37(66)41(70)47(81-23)80-22-29-36(65)40(69)43(72)49(84-29)86-45-27(61)21-79-51(46(45)87-48-42(71)38(67)34(63)24(2)82-48)85-32-14-17-55(5)30-11-10-25-26(12-18-56(25,6)57(30,7)19-13-31(55)58(32,8)52(74)75)59(78,16-9-15-54(3,4)77)53(76)88-50-44(73)39(68)35(64)28(20-60)83-50/h9,15,23-51,60-73,77-78H,10-14,16-22H2,1-8H3,(H,74,75)/b15-9+/t23-,24-,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-,55+,56+,57+,58+,59-/m0/s1
> <INCHI_KEY>
FHPRURXHQOXXPD-PMBDVBDTSA-N
> <FORMULA>
C59H96O29
> <MOLECULAR_WEIGHT>
1269.388
> <EXACT_MASS>
1268.603727071
> <JCHEM_ACCEPTOR_COUNT>
28
> <JCHEM_ATOM_COUNT>
184
> <JCHEM_AVERAGE_POLARIZABILITY>
131.35496630483357
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
17
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1R,2R,5S,6R,7R,10R,11R,14S,15S)-14-[(2S,4E)-2,6-dihydroxy-6-methyl-1-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-2-yl]-5-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-6-carboxylic acid
> <ALOGPS_LOGP>
-0.77
> <JCHEM_LOGP>
-2.440856211
> <ALOGPS_LOGS>
-2.72
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
11.563693152321456
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.069329906416933
> <JCHEM_PKA_STRONGEST_BASIC>
-3.678628761762761
> <JCHEM_POLAR_SURFACE_AREA>
470.3500000000002
> <JCHEM_REFRACTIVITY>
293.8299999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.41e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S,6R,7R,10R,11R,14S,15S)-14-[(2S,4E)-2,6-dihydroxy-6-methyl-1-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-2-yl]-5-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-6-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-)
RDKit 3D
184192 0 0 0 0 0 0 0 0999 V2000
0.5547 -1.7716 -4.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5659 -1.9493 -2.6725 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4765 -1.1825 -2.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2376 0.2226 -2.0399 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3086 0.9227 -1.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 0.6689 -1.9570 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6691 0.8391 -0.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9805 -0.4024 -0.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9516 -0.9483 0.6568 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7850 -0.1643 1.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6591 -0.7250 2.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 -2.2531 3.1194 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9315 -2.4627 4.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9704 -3.0035 1.7565 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9043 -4.5305 1.9558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -4.9424 2.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0786 -4.2720 3.8147 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9408 -4.9228 4.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 -2.7246 3.7189 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0416 -1.9868 5.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 -2.5462 5.7285 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 -3.2466 4.7526 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5394 -3.7996 5.3544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2628 -2.9692 6.4523 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4562 -2.9695 7.6395 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6299 -3.6081 6.8134 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4144 -2.8231 7.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5225 -2.1199 7.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 -1.2784 8.4994 C 0 0 1 0 0 0 0 0 0 0 0 0
9.8237 -1.6386 8.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1273 0.2056 8.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9253 -1.5125 9.8442 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5066 -1.5288 5.9393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1043 -0.5317 6.5304 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2129 -1.5300 4.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4171 -0.2439 4.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3376 -0.0091 3.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4541 1.2187 2.5470 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2164 1.3372 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.6035 -2.1017 8.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.2337 -3.7432 5.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -2.8269 8.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.2216 -1.4435 7.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4145 -1.0655 9.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6841 0.8284 8.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0716 0.4812 8.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4460 0.4697 7.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0527 -2.4607 10.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4527 0.5465 4.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4466 2.0654 3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3144 1.4673 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0881 0.4150 1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 2.3743 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 0.4861 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 2.7770 0.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.1148 1.6446 1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 -1.1660 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6608 -0.2790 3.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9895 -5.9246 5.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.9471 -5.7729 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -4.0311 2.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.3007 3.2965 -5.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8907 0.1777 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4346 2.3672 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
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73 74 1 0
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38 37 1 0
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69 71 1 0
39 40 1 0
22 49 1 0
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62 81 1 0
81 79 1 0
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23 22 1 0
49 48 1 0
10 9 1 0
79 77 1 0
77 64 1 0
64 63 1 0
63 62 1 0
10 11 1 0
9 51 1 0
51 14 1 0
12 11 1 0
12 14 1 0
77 78 1 0
79 80 1 0
81 82 1 0
12 19 1 0
14 15 1 0
15 16 1 0
16 17 1 0
19 17 1 0
87 85 1 0
85 83 1 0
19 20 1 0
17 49 1 0
22 21 1 0
21 20 1 0
83 4 1 0
23 24 1 0
4 3 1 0
24 26 1 0
3 2 1 0
26 27 1 0
2 87 1 0
27 28 2 0
4 5 1 0
28 29 1 0
7 6 1 0
29 30 1 0
6 60 1 0
29 31 1 0
9 8 1 0
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51 53 1 1
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12 13 1 1
57 56 1 0
17 18 1 1
56 7 1 0
24 25 1 1
51 52 1 0
58 59 1 0
49 50 1 6
60 61 1 0
24 33 1 0
53 54 2 0
53 55 1 0
33 35 1 0
33 34 2 0
65 66 1 0
85 86 1 0
29 32 1 1
71 72 1 0
69 70 1 0
75 76 1 0
87 88 1 0
2 1 1 0
83 84 1 0
64 65 1 0
62 61 1 0
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38 39 1 0
36 35 1 0
76172 1 0
72168 1 0
71167 1 1
67162 1 1
70164 1 0
70165 1 0
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75171 1 6
73169 1 6
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4 93 1 6
1 89 1 0
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1 91 1 0
2 92 1 6
83179 1 1
85181 1 1
86182 1 0
62158 1 1
77173 1 6
78174 1 0
79175 1 1
80176 1 0
81177 1 6
82178 1 0
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65161 1 0
64159 1 1
7 95 1 1
58155 1 6
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60157 1 1
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36131 1 1
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42137 1 0
43138 1 1
44139 1 0
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39133 1 0
39134 1 0
38132 1 1
40135 1 0
22117 1 6
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11100 1 0
14104 1 6
15105 1 0
15106 1 0
16107 1 0
16108 1 0
19112 1 6
21115 1 0
21116 1 0
20113 1 0
20114 1 0
26120 1 0
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27122 1 0
28123 1 0
30124 1 0
30125 1 0
30126 1 0
31127 1 0
31128 1 0
31129 1 0
13101 1 0
13102 1 0
13103 1 0
18109 1 0
18110 1 0
18111 1 0
25119 1 0
52149 1 0
52150 1 0
52151 1 0
50146 1 0
50147 1 0
50148 1 0
55152 1 0
32130 1 0
M END
PDB for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 0.555 -1.772 -4.189 0.00 0.00 C+0 HETATM 2 C UNK 0 0.566 -1.949 -2.672 0.00 0.00 C+0 HETATM 3 O UNK 0 -0.477 -1.183 -2.052 0.00 0.00 O+0 HETATM 4 C UNK 0 -0.238 0.223 -2.040 0.00 0.00 C+0 HETATM 5 O UNK 0 -1.309 0.923 -1.383 0.00 0.00 O+0 HETATM 6 C UNK 0 -2.614 0.669 -1.957 0.00 0.00 C+0 HETATM 7 C UNK 0 -3.669 0.839 -0.820 0.00 0.00 C+0 HETATM 8 O UNK 0 -3.981 -0.402 -0.179 0.00 0.00 O+0 HETATM 9 C UNK 0 -2.952 -0.948 0.657 0.00 0.00 C+0 HETATM 10 C UNK 0 -2.785 -0.164 1.963 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.659 -0.725 2.829 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.752 -2.253 3.119 0.00 0.00 C+0 HETATM 13 C UNK 0 -2.932 -2.463 4.103 0.00 0.00 C+0 HETATM 14 C UNK 0 -1.970 -3.003 1.757 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.904 -4.531 1.956 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.524 -4.942 2.477 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.079 -4.272 3.815 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.941 -4.923 4.929 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.349 -2.725 3.719 0.00 0.00 C+0 HETATM 20 C UNK 0 0.042 -1.987 5.023 0.00 0.00 C+0 HETATM 21 C UNK 0 1.276 -2.546 5.729 0.00 0.00 C+0 HETATM 22 C UNK 0 2.213 -3.247 4.753 0.00 0.00 C+0 HETATM 23 C UNK 0 3.539 -3.800 5.354 0.00 0.00 C+0 HETATM 24 C UNK 0 4.263 -2.969 6.452 0.00 0.00 C+0 HETATM 25 O UNK 0 3.456 -2.970 7.640 0.00 0.00 O+0 HETATM 26 C UNK 0 5.630 -3.608 6.813 0.00 0.00 C+0 HETATM 27 C UNK 0 6.414 -2.823 7.837 0.00 0.00 C+0 HETATM 28 C UNK 0 7.523 -2.120 7.545 0.00 0.00 C+0 HETATM 29 C UNK 0 8.340 -1.278 8.499 0.00 0.00 C+0 HETATM 30 C UNK 0 9.824 -1.639 8.395 0.00 0.00 C+0 HETATM 31 C UNK 0 8.127 0.206 8.202 0.00 0.00 C+0 HETATM 32 O UNK 0 7.925 -1.513 9.844 0.00 0.00 O+0 HETATM 33 C UNK 0 4.507 -1.529 5.939 0.00 0.00 C+0 HETATM 34 O UNK 0 4.104 -0.532 6.530 0.00 0.00 O+0 HETATM 35 O UNK 0 5.213 -1.530 4.782 0.00 0.00 O+0 HETATM 36 C UNK 0 5.417 -0.244 4.182 0.00 0.00 C+0 HETATM 37 O UNK 0 4.338 -0.009 3.273 0.00 0.00 O+0 HETATM 38 C UNK 0 4.454 1.219 2.547 0.00 0.00 C+0 HETATM 39 C UNK 0 3.216 1.337 1.645 0.00 0.00 C+0 HETATM 40 O UNK 0 3.331 2.434 0.742 0.00 0.00 O+0 HETATM 41 C UNK 0 5.751 1.249 1.718 0.00 0.00 C+0 HETATM 42 O UNK 0 5.968 2.512 1.077 0.00 0.00 O+0 HETATM 43 C UNK 0 6.949 0.988 2.630 0.00 0.00 C+0 HETATM 44 O UNK 0 8.151 0.882 1.849 0.00 0.00 O+0 HETATM 45 C UNK 0 6.760 -0.297 3.430 0.00 0.00 C+0 HETATM 46 O UNK 0 7.870 -0.450 4.330 0.00 0.00 O+0 HETATM 47 C UNK 0 3.219 -5.251 5.747 0.00 0.00 C+0 HETATM 48 C UNK 0 1.854 -5.593 5.143 0.00 0.00 C+0 HETATM 49 C UNK 0 1.521 -4.495 4.098 0.00 0.00 C+0 HETATM 50 C UNK 0 2.302 -4.837 2.795 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.168 -2.479 0.880 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.155 -3.150 -0.521 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.522 -2.864 1.476 0.00 0.00 C+0 HETATM 54 O UNK 0 -4.922 -4.010 1.639 0.00 0.00 O+0 HETATM 55 O UNK 0 -5.321 -1.851 1.838 0.00 0.00 O+0 HETATM 56 O UNK 0 -4.888 1.445 -1.281 0.00 0.00 O+0 HETATM 57 C UNK 0 -5.302 0.914 -2.533 0.00 0.00 C+0 HETATM 58 C UNK 0 -4.351 1.376 -3.638 0.00 0.00 C+0 HETATM 59 O UNK 0 -4.314 0.377 -4.662 0.00 0.00 O+0 HETATM 60 C UNK 0 -2.938 1.665 -3.086 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.948 1.565 -4.122 0.00 0.00 O+0 HETATM 62 C UNK 0 -1.909 2.676 -5.017 0.00 0.00 C+0 HETATM 63 O UNK 0 -2.852 2.426 -6.058 0.00 0.00 O+0 HETATM 64 C UNK 0 -2.877 3.452 -7.056 0.00 0.00 C+0 HETATM 65 C UNK 0 -3.968 3.088 -8.075 0.00 0.00 C+0 HETATM 66 O UNK 0 -4.092 4.124 -9.055 0.00 0.00 O+0 HETATM 67 C UNK 0 -5.003 3.746 -10.102 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.392 2.743 -10.910 0.00 0.00 O+0 HETATM 69 C UNK 0 -4.816 2.704 -12.282 0.00 0.00 C+0 HETATM 70 C UNK 0 -4.673 1.262 -12.757 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.242 3.238 -12.474 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.670 3.138 -13.832 0.00 0.00 O+0 HETATM 73 C UNK 0 -6.314 4.706 -12.028 0.00 0.00 C+0 HETATM 74 O UNK 0 -7.663 4.980 -11.611 0.00 0.00 O+0 HETATM 75 C UNK 0 -5.326 5.020 -10.901 0.00 0.00 C+0 HETATM 76 O UNK 0 -5.865 6.061 -10.070 0.00 0.00 O+0 HETATM 77 C UNK 0 -1.502 3.592 -7.736 0.00 0.00 C+0 HETATM 78 O UNK 0 -1.453 4.688 -8.656 0.00 0.00 O+0 HETATM 79 C UNK 0 -0.428 3.836 -6.675 0.00 0.00 C+0 HETATM 80 O UNK 0 0.875 3.830 -7.277 0.00 0.00 O+0 HETATM 81 C UNK 0 -0.478 2.775 -5.580 0.00 0.00 C+0 HETATM 82 O UNK 0 0.465 3.127 -4.551 0.00 0.00 O+0 HETATM 83 C UNK 0 1.037 0.523 -1.225 0.00 0.00 C+0 HETATM 84 O UNK 0 1.316 1.937 -1.151 0.00 0.00 O+0 HETATM 85 C UNK 0 2.236 -0.195 -1.851 0.00 0.00 C+0 HETATM 86 O UNK 0 2.562 0.404 -3.110 0.00 0.00 O+0 HETATM 87 C UNK 0 1.939 -1.690 -2.013 0.00 0.00 C+0 HETATM 88 O UNK 0 1.950 -2.269 -0.695 0.00 0.00 O+0 HETATM 89 H UNK 0 -0.443 -1.991 -4.584 0.00 0.00 H+0 HETATM 90 H UNK 0 0.791 -0.752 -4.501 0.00 0.00 H+0 HETATM 91 H UNK 0 1.272 -2.447 -4.665 0.00 0.00 H+0 HETATM 92 H UNK 0 0.294 -2.994 -2.478 0.00 0.00 H+0 HETATM 93 H UNK 0 -0.134 0.618 -3.051 0.00 0.00 H+0 HETATM 94 H UNK 0 -2.657 -0.358 -2.339 0.00 0.00 H+0 HETATM 95 H UNK 0 -3.287 1.538 -0.072 0.00 0.00 H+0 HETATM 96 H UNK 0 -2.003 -0.861 0.119 0.00 0.00 H+0 HETATM 97 H UNK 0 -3.727 -0.113 2.516 0.00 0.00 H+0 HETATM 98 H UNK 0 -2.542 0.882 1.749 0.00 0.00 H+0 HETATM 99 H UNK 0 -1.639 -0.159 3.768 0.00 0.00 H+0 HETATM 100 H UNK 0 -0.711 -0.508 2.318 0.00 0.00 H+0 HETATM 101 H UNK 0 -3.776 -1.805 3.883 0.00 0.00 H+0 HETATM 102 H UNK 0 -2.666 -2.239 5.137 0.00 0.00 H+0 HETATM 103 H UNK 0 -3.336 -3.474 4.083 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.080 -2.765 1.150 0.00 0.00 H+0 HETATM 105 H UNK 0 -2.049 -5.048 1.002 0.00 0.00 H+0 HETATM 106 H UNK 0 -2.692 -4.898 2.617 0.00 0.00 H+0 HETATM 107 H UNK 0 0.166 -4.681 1.668 0.00 0.00 H+0 HETATM 108 H UNK 0 -0.487 -6.035 2.575 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.746 -6.000 4.997 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.769 -4.481 5.913 0.00 0.00 H+0 HETATM 111 H UNK 0 -2.010 -4.851 4.740 0.00 0.00 H+0 HETATM 112 H UNK 0 0.381 -2.377 2.970 0.00 0.00 H+0 HETATM 113 H UNK 0 0.247 -0.937 4.779 0.00 0.00 H+0 HETATM 114 H UNK 0 -0.771 -1.970 5.753 0.00 0.00 H+0 HETATM 115 H UNK 0 0.971 -3.230 6.528 0.00 0.00 H+0 HETATM 116 H UNK 0 1.770 -1.707 6.226 0.00 0.00 H+0 HETATM 117 H UNK 0 2.481 -2.517 3.976 0.00 0.00 H+0 HETATM 118 H UNK 0 4.248 -3.860 4.516 0.00 0.00 H+0 HETATM 119 H UNK 0 3.603 -2.102 8.067 0.00 0.00 H+0 HETATM 120 H UNK 0 5.476 -4.608 7.239 0.00 0.00 H+0 HETATM 121 H UNK 0 6.234 -3.743 5.907 0.00 0.00 H+0 HETATM 122 H UNK 0 6.018 -2.827 8.851 0.00 0.00 H+0 HETATM 123 H UNK 0 7.873 -2.106 6.512 0.00 0.00 H+0 HETATM 124 H UNK 0 9.990 -2.697 8.630 0.00 0.00 H+0 HETATM 125 H UNK 0 10.222 -1.444 7.393 0.00 0.00 H+0 HETATM 126 H UNK 0 10.415 -1.065 9.119 0.00 0.00 H+0 HETATM 127 H UNK 0 8.684 0.828 8.912 0.00 0.00 H+0 HETATM 128 H UNK 0 7.072 0.481 8.313 0.00 0.00 H+0 HETATM 129 H UNK 0 8.446 0.470 7.188 0.00 0.00 H+0 HETATM 130 H UNK 0 8.053 -2.461 10.017 0.00 0.00 H+0 HETATM 131 H UNK 0 5.453 0.547 4.943 0.00 0.00 H+0 HETATM 132 H UNK 0 4.447 2.065 3.246 0.00 0.00 H+0 HETATM 133 H UNK 0 2.314 1.467 2.253 0.00 0.00 H+0 HETATM 134 H UNK 0 3.088 0.415 1.070 0.00 0.00 H+0 HETATM 135 H UNK 0 2.563 2.374 0.129 0.00 0.00 H+0 HETATM 136 H UNK 0 5.723 0.486 0.931 0.00 0.00 H+0 HETATM 137 H UNK 0 5.098 2.777 0.700 0.00 0.00 H+0 HETATM 138 H UNK 0 7.112 1.837 3.305 0.00 0.00 H+0 HETATM 139 H UNK 0 8.115 1.645 1.234 0.00 0.00 H+0 HETATM 140 H UNK 0 6.784 -1.166 2.761 0.00 0.00 H+0 HETATM 141 H UNK 0 8.661 -0.279 3.778 0.00 0.00 H+0 HETATM 142 H UNK 0 3.990 -5.925 5.354 0.00 0.00 H+0 HETATM 143 H UNK 0 3.189 -5.401 6.831 0.00 0.00 H+0 HETATM 144 H UNK 0 1.153 -5.600 5.981 0.00 0.00 H+0 HETATM 145 H UNK 0 1.844 -6.599 4.709 0.00 0.00 H+0 HETATM 146 H UNK 0 3.373 -4.989 2.962 0.00 0.00 H+0 HETATM 147 H UNK 0 1.947 -5.773 2.351 0.00 0.00 H+0 HETATM 148 H UNK 0 2.211 -4.031 2.059 0.00 0.00 H+0 HETATM 149 H UNK 0 -3.914 -2.714 -1.181 0.00 0.00 H+0 HETATM 150 H UNK 0 -2.181 -3.036 -1.006 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.379 -4.221 -0.473 0.00 0.00 H+0 HETATM 152 H UNK 0 -6.143 -2.287 2.140 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.313 1.281 -2.742 0.00 0.00 H+0 HETATM 154 H UNK 0 -5.376 -0.180 -2.478 0.00 0.00 H+0 HETATM 155 H UNK 0 -4.742 2.290 -4.101 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.581 0.642 -5.256 0.00 0.00 H+0 HETATM 157 H UNK 0 -2.894 2.674 -2.653 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.166 3.600 -4.482 0.00 0.00 H+0 HETATM 159 H UNK 0 -3.155 4.408 -6.592 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.723 2.130 -8.550 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.926 2.961 -7.556 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.920 3.349 -9.646 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.114 3.313 -12.866 0.00 0.00 H+0 HETATM 164 H UNK 0 -4.900 1.161 -13.822 0.00 0.00 H+0 HETATM 165 H UNK 0 -3.652 0.903 -12.586 0.00 0.00 H+0 HETATM 166 H UNK 0 -5.337 0.599 -12.192 0.00 0.00 H+0 HETATM 167 H UNK 0 -6.939 2.636 -11.876 0.00 0.00 H+0 HETATM 168 H UNK 0 -7.571 3.516 -13.858 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.126 5.381 -12.871 0.00 0.00 H+0 HETATM 170 H UNK 0 -7.589 5.761 -11.021 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.394 5.403 -11.338 0.00 0.00 H+0 HETATM 172 H UNK 0 -5.247 6.141 -9.316 0.00 0.00 H+0 HETATM 173 H UNK 0 -1.253 2.683 -8.298 0.00 0.00 H+0 HETATM 174 H UNK 0 -2.241 4.604 -9.233 0.00 0.00 H+0 HETATM 175 H UNK 0 -0.544 4.836 -6.237 0.00 0.00 H+0 HETATM 176 H UNK 0 0.794 4.402 -8.068 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.158 1.803 -5.975 0.00 0.00 H+0 HETATM 178 H UNK 0 1.301 3.297 -5.032 0.00 0.00 H+0 HETATM 179 H UNK 0 0.891 0.178 -0.194 0.00 0.00 H+0 HETATM 180 H UNK 0 0.435 2.367 -1.169 0.00 0.00 H+0 HETATM 181 H UNK 0 3.114 -0.055 -1.212 0.00 0.00 H+0 HETATM 182 H UNK 0 2.576 1.369 -2.943 0.00 0.00 H+0 HETATM 183 H UNK 0 2.732 -2.177 -2.592 0.00 0.00 H+0 HETATM 184 H UNK 0 1.746 -3.216 -0.786 0.00 0.00 H+0 CONECT 1 2 89 90 91 CONECT 2 3 87 1 92 CONECT 3 4 2 CONECT 4 83 3 5 93 CONECT 5 4 6 CONECT 6 7 60 5 94 CONECT 7 6 56 8 95 CONECT 8 9 7 CONECT 9 10 51 8 96 CONECT 10 9 11 97 98 CONECT 11 10 12 99 100 CONECT 12 11 14 19 13 CONECT 13 12 101 102 103 CONECT 14 51 12 15 104 CONECT 15 14 16 105 106 CONECT 16 15 17 107 108 CONECT 17 16 19 49 18 CONECT 18 17 109 110 111 CONECT 19 12 17 20 112 CONECT 20 19 21 113 114 CONECT 21 22 20 115 116 CONECT 22 49 23 21 117 CONECT 23 47 22 24 118 CONECT 24 23 26 25 33 CONECT 25 24 119 CONECT 26 24 27 120 121 CONECT 27 26 28 122 CONECT 28 27 29 123 CONECT 29 28 30 31 32 CONECT 30 29 124 125 126 CONECT 31 29 127 128 129 CONECT 32 29 130 CONECT 33 24 35 34 CONECT 34 33 CONECT 35 33 36 CONECT 36 45 37 35 131 CONECT 37 38 36 CONECT 38 41 37 39 132 CONECT 39 40 38 133 134 CONECT 40 39 135 CONECT 41 43 38 42 136 CONECT 42 41 137 CONECT 43 45 41 44 138 CONECT 44 43 139 CONECT 45 36 43 46 140 CONECT 46 45 141 CONECT 47 48 23 142 143 CONECT 48 47 49 144 145 CONECT 49 22 48 17 50 CONECT 50 49 146 147 148 CONECT 51 9 14 53 52 CONECT 52 51 149 150 151 CONECT 53 51 54 55 CONECT 54 53 CONECT 55 53 152 CONECT 56 57 7 CONECT 57 58 56 153 154 CONECT 58 60 57 59 155 CONECT 59 58 156 CONECT 60 6 58 61 157 CONECT 61 60 62 CONECT 62 81 63 61 158 CONECT 63 64 62 CONECT 64 77 63 65 159 CONECT 65 66 64 160 161 CONECT 66 67 65 CONECT 67 75 68 66 162 CONECT 68 67 69 CONECT 69 68 71 70 163 CONECT 70 69 164 165 166 CONECT 71 73 69 72 167 CONECT 72 71 168 CONECT 73 74 71 75 169 CONECT 74 73 170 CONECT 75 73 67 76 171 CONECT 76 75 172 CONECT 77 79 64 78 173 CONECT 78 77 174 CONECT 79 81 77 80 175 CONECT 80 79 176 CONECT 81 62 79 82 177 CONECT 82 81 178 CONECT 83 85 4 84 179 CONECT 84 83 180 CONECT 85 87 83 86 181 CONECT 86 85 182 CONECT 87 85 2 88 183 CONECT 88 87 184 CONECT 89 1 CONECT 90 1 CONECT 91 1 CONECT 92 2 CONECT 93 4 CONECT 94 6 CONECT 95 7 CONECT 96 9 CONECT 97 10 CONECT 98 10 CONECT 99 11 CONECT 100 11 CONECT 101 13 CONECT 102 13 CONECT 103 13 CONECT 104 14 CONECT 105 15 CONECT 106 15 CONECT 107 16 CONECT 108 16 CONECT 109 18 CONECT 110 18 CONECT 111 18 CONECT 112 19 CONECT 113 20 CONECT 114 20 CONECT 115 21 CONECT 116 21 CONECT 117 22 CONECT 118 23 CONECT 119 25 CONECT 120 26 CONECT 121 26 CONECT 122 27 CONECT 123 28 CONECT 124 30 CONECT 125 30 CONECT 126 30 CONECT 127 31 CONECT 128 31 CONECT 129 31 CONECT 130 32 CONECT 131 36 CONECT 132 38 CONECT 133 39 CONECT 134 39 CONECT 135 40 CONECT 136 41 CONECT 137 42 CONECT 138 43 CONECT 139 44 CONECT 140 45 CONECT 141 46 CONECT 142 47 CONECT 143 47 CONECT 144 48 CONECT 145 48 CONECT 146 50 CONECT 147 50 CONECT 148 50 CONECT 149 52 CONECT 150 52 CONECT 151 52 CONECT 152 55 CONECT 153 57 CONECT 154 57 CONECT 155 58 CONECT 156 59 CONECT 157 60 CONECT 158 62 CONECT 159 64 CONECT 160 65 CONECT 161 65 CONECT 162 67 CONECT 163 69 CONECT 164 70 CONECT 165 70 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 CONECT 184 88 MASTER 0 0 0 0 0 0 0 0 184 0 384 0 END SMILES for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-)[H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@](O[H])(C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-)InChI=1S/C59H96O29/c1-23-33(62)37(66)41(70)47(81-23)80-22-29-36(65)40(69)43(72)49(84-29)86-45-27(61)21-79-51(46(45)87-48-42(71)38(67)34(63)24(2)82-48)85-32-14-17-55(5)30-11-10-25-26(12-18-56(25,6)57(30,7)19-13-31(55)58(32,8)52(74)75)59(78,16-9-15-54(3,4)77)53(76)88-50-44(73)39(68)35(64)28(20-60)83-50/h9,15,23-51,60-73,77-78H,10-14,16-22H2,1-8H3,(H,74,75)/b15-9+/t23-,24-,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-,55+,56+,57+,58+,59-/m0/s1 Structure for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-)
3D Structure for NP0032427 (3beta,20S,25-trihydroxydammar-23-en-21,28-dioic acid 3-O-{[alpha-L-) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C59H96O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1269.3880 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1268.60373 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1R,2R,5S,6R,7R,10R,11R,14S,15S)-14-[(2S,4E)-2,6-dihydroxy-6-methyl-1-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-2-yl]-5-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1R,2R,5S,6R,7R,10R,11R,14S,15S)-14-[(2S,4E)-2,6-dihydroxy-6-methyl-1-oxo-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hept-4-en-2-yl]-5-{[(2S,3R,4S,5S)-5-hydroxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}-2,6,10,11-tetramethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-6-carboxylic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC(=O)[C@@]1(C([H])([H])[H])[C@@]([H])(O[C@]2([H])OC([H])([H])[C@]([H])(O[H])[C@]([H])(O[C@]3([H])O[C@]([H])(C([H])([H])O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]4([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([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([H])([H])C([H])([H])[C@@]2(C([H])([H])[H])[C@@]1([H])C([H])([H])C([H])([H])[C@]1(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])([H])[C@@]2([H])[C@]([H])(C([H])([H])C([H])([H])[C@@]12C([H])([H])[H])[C@](O[H])(C(=O)O[C@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H])C([H])([H])C(\[H])=C(/[H])C(O[H])(C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C59H96O29/c1-23-33(62)37(66)41(70)47(81-23)80-22-29-36(65)40(69)43(72)49(84-29)86-45-27(61)21-79-51(46(45)87-48-42(71)38(67)34(63)24(2)82-48)85-32-14-17-55(5)30-11-10-25-26(12-18-56(25,6)57(30,7)19-13-31(55)58(32,8)52(74)75)59(78,16-9-15-54(3,4)77)53(76)88-50-44(73)39(68)35(64)28(20-60)83-50/h9,15,23-51,60-73,77-78H,10-14,16-22H2,1-8H3,(H,74,75)/b15-9+/t23-,24-,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-,55+,56+,57+,58+,59-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FHPRURXHQOXXPD-PMBDVBDTSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| General References |
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