Showing NP-Card for Caniferolide B (NP0019300)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 04:51:17 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:30:36 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0019300 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Caniferolide B | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Caniferolide B is found in Streptomyces. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0019300 (Caniferolide B)
Mrv1652307042107473D
227233 0 0 0 0 999 V2000
-0.8298 5.9670 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 7.1837 1.9218 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3155 7.3653 1.8567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7453 7.3005 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 8.4760 -0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4154 8.4895 -0.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2525 7.9111 -2.2448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8734 8.9414 -3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 7.3747 -2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 6.7862 -2.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0180 5.9386 -3.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 4.6676 -2.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6262 3.7360 -2.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3021 2.4991 -2.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8031 3.0480 -4.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0602 2.0962 -4.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 2.2154 -5.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 3.2715 -4.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 1.2377 -5.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8871 -0.1419 -5.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 1.1833 -7.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4332 2.3915 -7.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 0.0755 -7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 -1.1073 -8.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 -2.1638 -8.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 -1.9993 -8.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 -0.8190 -8.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 0.2301 -7.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5933 -0.7067 -8.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 0.3676 -7.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4716 -1.8094 -8.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 -2.9502 -8.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8654 -4.0841 -9.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 -3.0907 -8.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 -4.1950 -9.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 3.5756 -4.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7667 4.4739 -6.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 4.1174 -4.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 7.3737 -1.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0134 7.5564 -2.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 8.6501 -1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 6.3600 2.6117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9419 4.9933 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 6.3497 4.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0024 7.5631 4.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 5.1430 4.8436 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6723 5.0769 4.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 5.0323 6.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6637 6.1419 6.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 3.7832 6.8348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5723 3.1521 7.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 2.8180 6.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2771 2.3317 5.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 2.1771 3.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 2.7157 3.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 1.3593 2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 0.1068 3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -0.8481 3.6501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6685 -2.1464 4.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -1.1756 2.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5984 -2.2441 2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -1.4277 1.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2628 -2.8702 0.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5859 -3.2526 1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -3.2314 -0.5632 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2816 -2.9234 -1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1491 -4.1385 -1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4084 -4.3234 -3.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7482 -4.0842 -3.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 -5.6989 -3.6182 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5992 -5.6477 -4.2589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1492 -6.9345 -4.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5287 -7.9766 -4.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -7.3784 -2.6921 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2727 -8.6592 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -7.5012 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -7.7185 -3.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 -7.3684 -0.9818 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9790 -6.1385 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -7.2346 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 -7.5291 1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1286 -6.8412 2.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1650 -7.4277 2.8083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2215 -7.1219 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -6.9739 4.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6742 -6.1389 4.3701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7776 -6.8522 3.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -5.7865 5.8338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9486 -4.7665 6.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1745 -5.3836 5.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -4.3573 7.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2649 -3.1144 7.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9266 -1.8754 7.2981 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8325 -0.7249 8.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1632 -1.1771 9.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 -0.1390 8.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4867 -0.7467 7.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 0.5271 7.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1073 1.6388 7.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3304 1.1110 7.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -9.0221 1.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7980 -9.5214 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0930 -10.4507 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -8.4398 -0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5195 -7.9065 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 5.3320 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 6.1921 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 5.3092 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 8.0357 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 7.4535 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 8.3840 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 9.3822 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 7.8382 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 9.4993 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 9.3741 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 8.5489 -4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 9.7308 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 8.1090 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 6.2304 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 4.8365 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 4.2469 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 3.3865 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 1.9140 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 1.8798 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 3.9178 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 1.4154 -5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -0.0225 -4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 -0.5959 -5.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -0.7744 -5.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 0.9132 -7.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 2.1751 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -1.2650 -8.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -3.1019 -9.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 1.1452 -7.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5405 -1.7343 -8.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4424 -4.6662 -10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8110 -3.6422 -9.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0776 -4.7484 -8.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 2.6774 -5.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8235 5.5408 -5.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 4.2584 -6.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5769 4.3903 -6.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 6.7111 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 8.6325 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 7.0554 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 7.0941 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 6.6386 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 4.3522 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 4.5518 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 5.1242 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 6.3163 4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 8.0116 4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 4.2821 4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 5.7937 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 4.0908 4.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 5.3806 5.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 5.2288 5.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 6.7863 6.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 4.1445 7.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 2.5274 6.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 4.0066 7.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 2.5548 8.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 3.3390 6.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 1.8104 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -0.2069 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 -0.4587 4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -2.3194 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -2.9433 3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 -2.1869 5.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -0.2836 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5560 -2.0445 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -1.0092 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -0.9230 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 -3.5643 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 -2.5785 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -2.8040 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -4.3469 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -2.5829 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -2.0870 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 -5.0272 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 -3.8848 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -3.5853 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 -3.1615 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -6.3672 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -6.0211 -4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -4.8306 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -5.4373 -5.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -6.7536 -4.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -8.4234 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 -7.4492 -5.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -8.7070 -5.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -6.6354 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -8.6801 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -6.0508 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -7.1471 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -6.7885 3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -5.8032 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -8.5377 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9419 -6.8994 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -6.2952 4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 -7.8173 4.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 -5.1750 3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 -6.5055 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -6.6977 6.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -5.3664 6.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -3.8754 5.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -5.2059 4.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 -5.1971 8.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 -4.0720 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -3.1030 8.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -3.2243 7.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -2.1182 7.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 -1.5368 6.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 0.0617 7.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -1.3602 10.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 0.3053 9.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 0.3457 6.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 1.9696 8.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 1.5292 7.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 0.0173 7.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 1.3969 6.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -9.1876 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -9.4978 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -9.9882 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -10.8997 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 -8.9367 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 -7.7111 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 6 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
15 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
10 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
3 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 6 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
81101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
41 5 1 0 0 0 0
99 52 1 0 0 0 0
38 12 1 0 0 0 0
104 78 1 0 0 0 0
28 23 1 0 0 0 0
98 96 1 0 0 0 0
34 26 1 0 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
2109 1 0 0 0 0
2110 1 0 0 0 0
3111 1 1 0 0 0
5112 1 1 0 0 0
6113 1 0 0 0 0
6114 1 0 0 0 0
8115 1 0 0 0 0
8116 1 0 0 0 0
8117 1 0 0 0 0
9118 1 0 0 0 0
10119 1 1 0 0 0
12120 1 1 0 0 0
13121 1 0 0 0 0
13122 1 0 0 0 0
14123 1 0 0 0 0
14124 1 0 0 0 0
15125 1 1 0 0 0
19126 1 6 0 0 0
20127 1 0 0 0 0
20128 1 0 0 0 0
20129 1 0 0 0 0
21130 1 1 0 0 0
22131 1 0 0 0 0
24132 1 0 0 0 0
25133 1 0 0 0 0
28134 1 0 0 0 0
31135 1 0 0 0 0
33136 1 0 0 0 0
33137 1 0 0 0 0
33138 1 0 0 0 0
36139 1 6 0 0 0
37140 1 0 0 0 0
37141 1 0 0 0 0
37142 1 0 0 0 0
39143 1 1 0 0 0
40144 1 0 0 0 0
40145 1 0 0 0 0
40146 1 0 0 0 0
42147 1 1 0 0 0
43148 1 0 0 0 0
43149 1 0 0 0 0
43150 1 0 0 0 0
44151 1 6 0 0 0
45152 1 0 0 0 0
46153 1 6 0 0 0
47154 1 0 0 0 0
47155 1 0 0 0 0
47156 1 0 0 0 0
48157 1 6 0 0 0
49158 1 0 0 0 0
50159 1 1 0 0 0
51160 1 0 0 0 0
51161 1 0 0 0 0
51162 1 0 0 0 0
52163 1 6 0 0 0
56164 1 0 0 0 0
57165 1 0 0 0 0
58166 1 1 0 0 0
59167 1 0 0 0 0
59168 1 0 0 0 0
59169 1 0 0 0 0
60170 1 6 0 0 0
61171 1 0 0 0 0
62172 1 0 0 0 0
62173 1 0 0 0 0
63174 1 1 0 0 0
64175 1 0 0 0 0
65176 1 0 0 0 0
65177 1 0 0 0 0
66178 1 0 0 0 0
66179 1 0 0 0 0
67180 1 0 0 0 0
67181 1 0 0 0 0
68182 1 6 0 0 0
69183 1 0 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
71186 1 0 0 0 0
71187 1 0 0 0 0
72188 1 6 0 0 0
73189 1 0 0 0 0
73190 1 0 0 0 0
73191 1 0 0 0 0
74192 1 1 0 0 0
75193 1 0 0 0 0
79194 1 0 0 0 0
81195 1 6 0 0 0
82196 1 0 0 0 0
82197 1 0 0 0 0
83198 1 1 0 0 0
84199 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
86202 1 6 0 0 0
87203 1 0 0 0 0
88204 1 0 0 0 0
88205 1 0 0 0 0
89206 1 6 0 0 0
90207 1 0 0 0 0
91208 1 0 0 0 0
91209 1 0 0 0 0
92210 1 0 0 0 0
92211 1 0 0 0 0
93212 1 0 0 0 0
93213 1 0 0 0 0
94214 1 6 0 0 0
95215 1 0 0 0 0
96216 1 1 0 0 0
98217 1 6 0 0 0
99218 1 1 0 0 0
100219 1 0 0 0 0
100220 1 0 0 0 0
100221 1 0 0 0 0
101222 1 0 0 0 0
101223 1 0 0 0 0
102224 1 1 0 0 0
103225 1 0 0 0 0
104226 1 6 0 0 0
105227 1 0 0 0 0
M END
3D MOL for NP0019300 (Caniferolide B)
RDKit 3D
227233 0 0 0 0 0 0 0 0999 V2000
-0.8298 5.9670 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 7.1837 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 7.3653 1.8567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7453 7.3005 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 8.4760 -0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4154 8.4895 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2525 7.9111 -2.2448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8734 8.9414 -3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 7.3747 -2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 6.7862 -2.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0180 5.9386 -3.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 4.6676 -2.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6262 3.7360 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 2.4991 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 3.0480 -4.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0602 2.0962 -4.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 2.2154 -5.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 3.2715 -4.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 1.2377 -5.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8871 -0.1419 -5.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 1.1833 -7.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4332 2.3915 -7.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 0.0755 -7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 -1.1073 -8.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 -2.1638 -8.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 -1.9993 -8.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 -0.8190 -8.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 0.2301 -7.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5933 -0.7067 -8.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 0.3676 -7.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4716 -1.8094 -8.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 -2.9502 -8.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8654 -4.0841 -9.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 -3.0907 -8.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 -4.1950 -9.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 3.5756 -4.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7667 4.4739 -6.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 4.1174 -4.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 7.3737 -1.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0134 7.5564 -2.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 8.6501 -1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 6.3600 2.6117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9419 4.9933 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 6.3497 4.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0024 7.5631 4.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 5.1430 4.8436 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6723 5.0769 4.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 5.0323 6.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6637 6.1419 6.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 3.7832 6.8348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5723 3.1521 7.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 2.8180 6.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2771 2.3317 5.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 2.1771 3.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 2.7157 3.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 1.3593 2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 0.1068 3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -0.8481 3.6501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6685 -2.1464 4.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -1.1756 2.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5984 -2.2441 2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -1.4277 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 -2.8702 0.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5859 -3.2526 1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -3.2314 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -2.9234 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -4.1385 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 -4.3234 -3.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7482 -4.0842 -3.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 -5.6989 -3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -5.6477 -4.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1492 -6.9345 -4.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5287 -7.9766 -4.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -7.3784 -2.6921 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2727 -8.6592 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -7.5012 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -7.7185 -3.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 -7.3684 -0.9818 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9790 -6.1385 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -7.2346 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 -7.5291 1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1286 -6.8412 2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 -7.4277 2.8083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2215 -7.1219 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -6.9739 4.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 -6.1389 4.3701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7776 -6.8522 3.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -5.7865 5.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -4.7665 6.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1745 -5.3836 5.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -4.3573 7.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -3.1144 7.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -1.8754 7.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -0.7249 8.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1632 -1.1771 9.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 -0.1390 8.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4867 -0.7467 7.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 0.5271 7.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1073 1.6388 7.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3304 1.1110 7.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -9.0221 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -9.5214 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0930 -10.4507 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -8.4398 -0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5195 -7.9065 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 5.3320 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 6.1921 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 5.3092 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 8.0357 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 7.4535 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 8.3840 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 9.3822 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 7.8382 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 9.4993 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 9.3741 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 8.5489 -4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 9.7308 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 8.1090 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 6.2304 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 4.8365 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 4.2469 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 3.3865 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 1.9140 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 1.8798 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 3.9178 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 1.4154 -5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -0.0225 -4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 -0.5959 -5.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -0.7744 -5.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 0.9132 -7.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 2.1751 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -1.2650 -8.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -3.1019 -9.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 1.1452 -7.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5405 -1.7343 -8.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4424 -4.6662 -10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8110 -3.6422 -9.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0776 -4.7484 -8.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 2.6774 -5.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8235 5.5408 -5.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 4.2584 -6.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5769 4.3903 -6.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 6.7111 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 8.6325 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 7.0554 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 7.0941 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 6.6386 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 4.3522 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 4.5518 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 5.1242 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 6.3163 4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 8.0116 4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 4.2821 4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 5.7937 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 4.0908 4.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 5.3806 5.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 5.2288 5.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 6.7863 6.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 4.1445 7.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 2.5274 6.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 4.0066 7.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 2.5548 8.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 3.3390 6.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 1.8104 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -0.2069 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 -0.4587 4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -2.3194 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -2.9433 3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 -2.1869 5.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -0.2836 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5560 -2.0445 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -1.0092 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -0.9230 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 -3.5643 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 -2.5785 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -2.8040 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -4.3469 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -2.5829 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -2.0870 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 -5.0272 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 -3.8848 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -3.5853 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 -3.1615 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -6.3672 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -6.0211 -4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -4.8306 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -5.4373 -5.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -6.7536 -4.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -8.4234 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 -7.4492 -5.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -8.7070 -5.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -6.6354 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -8.6801 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -6.0508 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -7.1471 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -6.7885 3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -5.8032 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -8.5377 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9419 -6.8994 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -6.2952 4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 -7.8173 4.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 -5.1750 3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 -6.5055 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -6.6977 6.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -5.3664 6.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -3.8754 5.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -5.2059 4.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 -5.1971 8.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 -4.0720 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -3.1030 8.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -3.2243 7.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -2.1182 7.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 -1.5368 6.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 0.0617 7.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -1.3602 10.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 0.3053 9.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 0.3457 6.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 1.9696 8.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 1.5292 7.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 0.0173 7.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 1.3969 6.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -9.1876 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -9.4978 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -9.9882 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -10.8997 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 -8.9367 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 -7.7111 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 6
7 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
15 36 1 0
36 37 1 0
36 38 1 0
10 39 1 0
39 40 1 0
39 41 1 0
3 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 2 0
76 78 1 0
78 79 1 6
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
81101 1 0
101102 1 0
102103 1 0
102104 1 0
104105 1 0
41 5 1 0
99 52 1 0
38 12 1 0
104 78 1 0
28 23 1 0
98 96 1 0
34 26 1 0
1106 1 0
1107 1 0
1108 1 0
2109 1 0
2110 1 0
3111 1 1
5112 1 1
6113 1 0
6114 1 0
8115 1 0
8116 1 0
8117 1 0
9118 1 0
10119 1 1
12120 1 1
13121 1 0
13122 1 0
14123 1 0
14124 1 0
15125 1 1
19126 1 6
20127 1 0
20128 1 0
20129 1 0
21130 1 1
22131 1 0
24132 1 0
25133 1 0
28134 1 0
31135 1 0
33136 1 0
33137 1 0
33138 1 0
36139 1 6
37140 1 0
37141 1 0
37142 1 0
39143 1 1
40144 1 0
40145 1 0
40146 1 0
42147 1 1
43148 1 0
43149 1 0
43150 1 0
44151 1 6
45152 1 0
46153 1 6
47154 1 0
47155 1 0
47156 1 0
48157 1 6
49158 1 0
50159 1 1
51160 1 0
51161 1 0
51162 1 0
52163 1 6
56164 1 0
57165 1 0
58166 1 1
59167 1 0
59168 1 0
59169 1 0
60170 1 6
61171 1 0
62172 1 0
62173 1 0
63174 1 1
64175 1 0
65176 1 0
65177 1 0
66178 1 0
66179 1 0
67180 1 0
67181 1 0
68182 1 6
69183 1 0
70184 1 0
70185 1 0
71186 1 0
71187 1 0
72188 1 6
73189 1 0
73190 1 0
73191 1 0
74192 1 1
75193 1 0
79194 1 0
81195 1 6
82196 1 0
82197 1 0
83198 1 1
84199 1 0
85200 1 0
85201 1 0
86202 1 6
87203 1 0
88204 1 0
88205 1 0
89206 1 6
90207 1 0
91208 1 0
91209 1 0
92210 1 0
92211 1 0
93212 1 0
93213 1 0
94214 1 6
95215 1 0
96216 1 1
98217 1 6
99218 1 1
100219 1 0
100220 1 0
100221 1 0
101222 1 0
101223 1 0
102224 1 1
103225 1 0
104226 1 6
105227 1 0
M END
3D SDF for NP0019300 (Caniferolide B)
Mrv1652307042107473D
227233 0 0 0 0 999 V2000
-0.8298 5.9670 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 7.1837 1.9218 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3155 7.3653 1.8567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7453 7.3005 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 8.4760 -0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4154 8.4895 -0.8228 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2525 7.9111 -2.2448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8734 8.9414 -3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 7.3747 -2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 6.7862 -2.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0180 5.9386 -3.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 4.6676 -2.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6262 3.7360 -2.1278 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3021 2.4991 -2.9131 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8031 3.0480 -4.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0602 2.0962 -4.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 2.2154 -5.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 3.2715 -4.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 1.2377 -5.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8871 -0.1419 -5.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 1.1833 -7.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4332 2.3915 -7.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 0.0755 -7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 -1.1073 -8.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 -2.1638 -8.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 -1.9993 -8.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 -0.8190 -8.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 0.2301 -7.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5933 -0.7067 -8.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 0.3676 -7.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4716 -1.8094 -8.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 -2.9502 -8.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8654 -4.0841 -9.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 -3.0907 -8.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 -4.1950 -9.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 3.5756 -4.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7667 4.4739 -6.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 4.1174 -4.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 7.3737 -1.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0134 7.5564 -2.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 8.6501 -1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 6.3600 2.6117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9419 4.9933 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 6.3497 4.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0024 7.5631 4.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 5.1430 4.8436 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6723 5.0769 4.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 5.0323 6.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6637 6.1419 6.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 3.7832 6.8348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5723 3.1521 7.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 2.8180 6.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2771 2.3317 5.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 2.1771 3.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 2.7157 3.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 1.3593 2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 0.1068 3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -0.8481 3.6501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6685 -2.1464 4.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -1.1756 2.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5984 -2.2441 2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -1.4277 1.2040 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2628 -2.8702 0.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5859 -3.2526 1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -3.2314 -0.5632 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2816 -2.9234 -1.4190 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1491 -4.1385 -1.6500 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4084 -4.3234 -3.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7482 -4.0842 -3.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 -5.6989 -3.6182 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5992 -5.6477 -4.2589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1492 -6.9345 -4.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5287 -7.9766 -4.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -7.3784 -2.6921 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2727 -8.6592 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -7.5012 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -7.7185 -3.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 -7.3684 -0.9818 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9790 -6.1385 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -7.2346 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 -7.5291 1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1286 -6.8412 2.3502 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1650 -7.4277 2.8083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2215 -7.1219 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -6.9739 4.2315 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6742 -6.1389 4.3701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7776 -6.8522 3.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -5.7865 5.8338 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9486 -4.7665 6.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1745 -5.3836 5.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -4.3573 7.4719 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2649 -3.1144 7.7983 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9266 -1.8754 7.2981 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8325 -0.7249 8.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1632 -1.1771 9.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 -0.1390 8.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4867 -0.7467 7.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 0.5271 7.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1073 1.6388 7.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3304 1.1110 7.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -9.0221 1.3607 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7980 -9.5214 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0930 -10.4507 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -8.4398 -0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5195 -7.9065 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 5.3320 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 6.1921 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 5.3092 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 8.0357 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 7.4535 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 8.3840 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 9.3822 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 7.8382 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 9.4993 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 9.3741 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 8.5489 -4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 9.7308 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 8.1090 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 6.2304 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 4.8365 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 4.2469 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 3.3865 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 1.9140 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 1.8798 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 3.9178 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 1.4154 -5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -0.0225 -4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 -0.5959 -5.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -0.7744 -5.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 0.9132 -7.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 2.1751 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -1.2650 -8.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -3.1019 -9.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 1.1452 -7.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5405 -1.7343 -8.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4424 -4.6662 -10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8110 -3.6422 -9.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0776 -4.7484 -8.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 2.6774 -5.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8235 5.5408 -5.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 4.2584 -6.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5769 4.3903 -6.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 6.7111 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 8.6325 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 7.0554 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 7.0941 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 6.6386 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 4.3522 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 4.5518 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 5.1242 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 6.3163 4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 8.0116 4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 4.2821 4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 5.7937 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 4.0908 4.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 5.3806 5.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 5.2288 5.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 6.7863 6.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 4.1445 7.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 2.5274 6.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 4.0066 7.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 2.5548 8.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 3.3390 6.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 1.8104 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -0.2069 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 -0.4587 4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -2.3194 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -2.9433 3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 -2.1869 5.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -0.2836 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5560 -2.0445 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -1.0092 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -0.9230 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 -3.5643 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 -2.5785 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -2.8040 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -4.3469 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -2.5829 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -2.0870 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 -5.0272 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 -3.8848 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -3.5853 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 -3.1615 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -6.3672 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -6.0211 -4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -4.8306 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -5.4373 -5.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -6.7536 -4.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -8.4234 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 -7.4492 -5.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -8.7070 -5.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -6.6354 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -8.6801 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -6.0508 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -7.1471 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -6.7885 3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -5.8032 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -8.5377 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9419 -6.8994 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -6.2952 4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 -7.8173 4.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 -5.1750 3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 -6.5055 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -6.6977 6.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -5.3664 6.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -3.8754 5.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -5.2059 4.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 -5.1971 8.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 -4.0720 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -3.1030 8.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -3.2243 7.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -2.1182 7.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 -1.5368 6.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 0.0617 7.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -1.3602 10.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 0.3053 9.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 0.3457 6.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 1.9696 8.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 1.5292 7.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 0.0173 7.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 1.3969 6.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -9.1876 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -9.4978 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -9.9882 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -10.8997 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 -8.9367 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 -7.7111 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 6 0 0 0
7 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
34 35 2 0 0 0 0
15 36 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
10 39 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
3 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
53 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
56 57 2 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 60 1 0 0 0 0
60 61 1 0 0 0 0
60 62 1 0 0 0 0
62 63 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
65 66 1 0 0 0 0
66 67 1 0 0 0 0
67 68 1 0 0 0 0
68 69 1 0 0 0 0
68 70 1 0 0 0 0
70 71 1 0 0 0 0
71 72 1 0 0 0 0
72 73 1 0 0 0 0
72 74 1 0 0 0 0
74 75 1 0 0 0 0
74 76 1 0 0 0 0
76 77 2 0 0 0 0
76 78 1 0 0 0 0
78 79 1 6 0 0 0
78 80 1 0 0 0 0
80 81 1 0 0 0 0
81 82 1 0 0 0 0
82 83 1 0 0 0 0
83 84 1 0 0 0 0
83 85 1 0 0 0 0
85 86 1 0 0 0 0
86 87 1 0 0 0 0
86 88 1 0 0 0 0
88 89 1 0 0 0 0
89 90 1 0 0 0 0
89 91 1 0 0 0 0
91 92 1 0 0 0 0
92 93 1 0 0 0 0
93 94 1 0 0 0 0
94 95 1 0 0 0 0
94 96 1 0 0 0 0
96 97 1 0 0 0 0
97 98 1 0 0 0 0
98 99 1 0 0 0 0
99100 1 0 0 0 0
81101 1 0 0 0 0
101102 1 0 0 0 0
102103 1 0 0 0 0
102104 1 0 0 0 0
104105 1 0 0 0 0
41 5 1 0 0 0 0
99 52 1 0 0 0 0
38 12 1 0 0 0 0
104 78 1 0 0 0 0
28 23 1 0 0 0 0
98 96 1 0 0 0 0
34 26 1 0 0 0 0
1106 1 0 0 0 0
1107 1 0 0 0 0
1108 1 0 0 0 0
2109 1 0 0 0 0
2110 1 0 0 0 0
3111 1 1 0 0 0
5112 1 1 0 0 0
6113 1 0 0 0 0
6114 1 0 0 0 0
8115 1 0 0 0 0
8116 1 0 0 0 0
8117 1 0 0 0 0
9118 1 0 0 0 0
10119 1 1 0 0 0
12120 1 1 0 0 0
13121 1 0 0 0 0
13122 1 0 0 0 0
14123 1 0 0 0 0
14124 1 0 0 0 0
15125 1 1 0 0 0
19126 1 6 0 0 0
20127 1 0 0 0 0
20128 1 0 0 0 0
20129 1 0 0 0 0
21130 1 1 0 0 0
22131 1 0 0 0 0
24132 1 0 0 0 0
25133 1 0 0 0 0
28134 1 0 0 0 0
31135 1 0 0 0 0
33136 1 0 0 0 0
33137 1 0 0 0 0
33138 1 0 0 0 0
36139 1 6 0 0 0
37140 1 0 0 0 0
37141 1 0 0 0 0
37142 1 0 0 0 0
39143 1 1 0 0 0
40144 1 0 0 0 0
40145 1 0 0 0 0
40146 1 0 0 0 0
42147 1 1 0 0 0
43148 1 0 0 0 0
43149 1 0 0 0 0
43150 1 0 0 0 0
44151 1 6 0 0 0
45152 1 0 0 0 0
46153 1 6 0 0 0
47154 1 0 0 0 0
47155 1 0 0 0 0
47156 1 0 0 0 0
48157 1 6 0 0 0
49158 1 0 0 0 0
50159 1 1 0 0 0
51160 1 0 0 0 0
51161 1 0 0 0 0
51162 1 0 0 0 0
52163 1 6 0 0 0
56164 1 0 0 0 0
57165 1 0 0 0 0
58166 1 1 0 0 0
59167 1 0 0 0 0
59168 1 0 0 0 0
59169 1 0 0 0 0
60170 1 6 0 0 0
61171 1 0 0 0 0
62172 1 0 0 0 0
62173 1 0 0 0 0
63174 1 1 0 0 0
64175 1 0 0 0 0
65176 1 0 0 0 0
65177 1 0 0 0 0
66178 1 0 0 0 0
66179 1 0 0 0 0
67180 1 0 0 0 0
67181 1 0 0 0 0
68182 1 6 0 0 0
69183 1 0 0 0 0
70184 1 0 0 0 0
70185 1 0 0 0 0
71186 1 0 0 0 0
71187 1 0 0 0 0
72188 1 6 0 0 0
73189 1 0 0 0 0
73190 1 0 0 0 0
73191 1 0 0 0 0
74192 1 1 0 0 0
75193 1 0 0 0 0
79194 1 0 0 0 0
81195 1 6 0 0 0
82196 1 0 0 0 0
82197 1 0 0 0 0
83198 1 1 0 0 0
84199 1 0 0 0 0
85200 1 0 0 0 0
85201 1 0 0 0 0
86202 1 6 0 0 0
87203 1 0 0 0 0
88204 1 0 0 0 0
88205 1 0 0 0 0
89206 1 6 0 0 0
90207 1 0 0 0 0
91208 1 0 0 0 0
91209 1 0 0 0 0
92210 1 0 0 0 0
92211 1 0 0 0 0
93212 1 0 0 0 0
93213 1 0 0 0 0
94214 1 6 0 0 0
95215 1 0 0 0 0
96216 1 1 0 0 0
98217 1 6 0 0 0
99218 1 1 0 0 0
100219 1 0 0 0 0
100220 1 0 0 0 0
100221 1 0 0 0 0
101222 1 0 0 0 0
101223 1 0 0 0 0
102224 1 1 0 0 0
103225 1 0 0 0 0
104226 1 6 0 0 0
105227 1 0 0 0 0
M END
> <DATABASE_ID>
NP0019300
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]4([H])O[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C77H122O28/c1-13-59(100-63-35-76(12,96)74(45(11)99-63)103-62-27-25-60(44(10)98-62)101-75(95)42(8)68(92)46-22-24-53-54(29-46)57(85)28-38(4)64(53)88)39(5)66(90)40(6)67(91)41(7)69-43(9)70-71(104-70)55(83)19-15-18-48(79)30-50(81)31-51(82)32-52-34-58(86)72(93)77(97,105-52)73(94)65(89)37(3)20-23-47(78)16-14-17-49(80)33-56(84)36(2)21-26-61(87)102-69/h21-22,24,26,28-29,36-37,39-45,47-52,55-56,58-60,62-63,65-72,74,78-84,86,89-93,96-97H,13-20,23,25,27,30-35H2,1-12H3/b26-21-/t36-,37+,39-,40+,41-,42+,43+,44+,45-,47+,48+,49+,50+,51-,52+,55-,56+,58-,59-,60-,62-,63-,65-,66-,67-,68-,69+,70-,71-,72+,74+,76+,77+/m0/s1
> <INCHI_KEY>
FEQOXSQEYWVXDK-ZFLOMTAISA-N
> <FORMULA>
C77H122O28
> <MOLECULAR_WEIGHT>
1495.795
> <EXACT_MASS>
1494.812263288
> <JCHEM_ACCEPTOR_COUNT>
26
> <JCHEM_ATOM_COUNT>
227
> <JCHEM_AVERAGE_POLARIZABILITY>
160.09390759688873
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,3S,6S)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-3,5,7,11,22,24,28,32,34,35,36-undecahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-16-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate
> <ALOGPS_LOGP>
1.21
> <JCHEM_LOGP>
3.0193779100000073
> <ALOGPS_LOGS>
-4.33
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.435229470944911
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.272649370163967
> <JCHEM_PKA_STRONGEST_BASIC>
-3.1855280677460307
> <JCHEM_POLAR_SURFACE_AREA>
465.94000000000005
> <JCHEM_REFRACTIVITY>
380.21089999999987
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
6.94e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6S)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-3,5,7,11,22,24,28,32,34,35,36-undecahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-16-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0019300 (Caniferolide B)
RDKit 3D
227233 0 0 0 0 0 0 0 0999 V2000
-0.8298 5.9670 1.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1771 7.1837 1.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3155 7.3653 1.8567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7453 7.3005 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 8.4760 -0.0616 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4154 8.4895 -0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2525 7.9111 -2.2448 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8734 8.9414 -3.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4903 7.3747 -2.6286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2766 6.7862 -2.0652 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0180 5.9386 -3.1014 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5483 4.6676 -2.9145 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6262 3.7360 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 2.4991 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 3.0480 -4.2677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0602 2.0962 -4.9404 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3254 2.2154 -5.1519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8124 3.2715 -4.6894 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1473 1.2377 -5.8284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8871 -0.1419 -5.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0655 1.1833 -7.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4332 2.3915 -7.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 0.0755 -7.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4117 -1.1073 -8.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2272 -2.1638 -8.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5972 -1.9993 -8.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1410 -0.8190 -8.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2975 0.2301 -7.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5933 -0.7067 -8.0987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0932 0.3676 -7.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4716 -1.8094 -8.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9593 -2.9502 -8.9399 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8654 -4.0841 -9.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5213 -3.0907 -8.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 -4.1950 -9.4133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0308 3.5756 -4.9158 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7667 4.4739 -6.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 4.1174 -4.0346 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 7.3737 -1.6654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0134 7.5564 -2.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 8.6501 -1.0848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1255 6.3600 2.6117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9419 4.9933 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 6.3497 4.0709 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0024 7.5631 4.6677 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 5.1430 4.8436 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6723 5.0769 4.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 5.0323 6.0908 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6637 6.1419 6.8744 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3124 3.7832 6.8348 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5723 3.1521 7.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2433 2.8180 6.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2771 2.3317 5.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 2.1771 3.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 2.7157 3.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7910 1.3593 2.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1247 0.1068 3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1407 -0.8481 3.6501 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6685 -2.1464 4.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 -1.1756 2.4528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5984 -2.2441 2.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0061 -1.4277 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2628 -2.8702 0.8926 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5859 -3.2526 1.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0770 -3.2314 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 -2.9234 -1.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1491 -4.1385 -1.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4084 -4.3234 -3.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7482 -4.0842 -3.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9796 -5.6989 -3.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -5.6477 -4.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1492 -6.9345 -4.1215 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5287 -7.9766 -4.9857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2756 -7.3784 -2.6921 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2727 -8.6592 -2.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7262 -7.5012 -2.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5100 -7.7185 -3.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2761 -7.3684 -0.9818 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9790 -6.1385 -0.9775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 -7.2346 -0.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7931 -7.5291 1.2083 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1286 -6.8412 2.3502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1650 -7.4277 2.8083 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2215 -7.1219 1.9497 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -6.9739 4.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 -6.1389 4.3701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7776 -6.8522 3.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8420 -5.7865 5.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9486 -4.7665 6.0202 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1745 -5.3836 5.6985 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0535 -4.3573 7.4719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -3.1144 7.7983 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -1.8754 7.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 -0.7249 8.2481 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1632 -1.1771 9.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 -0.1390 8.3305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4867 -0.7467 7.5520 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0194 0.5271 7.0725 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1073 1.6388 7.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3304 1.1110 7.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -9.0221 1.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7980 -9.5214 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0930 -10.4507 -0.5101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2840 -8.4398 -0.6902 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5195 -7.9065 -0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 5.3320 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8523 6.1921 0.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 5.3092 2.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6082 8.0357 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5702 7.4535 2.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4993 8.3840 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 9.3822 0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 7.8382 -0.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8276 9.4993 -0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8050 9.3741 -3.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 8.5489 -4.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2773 9.7308 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1339 8.1090 -2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7010 6.2304 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3663 4.8365 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7491 4.2469 -1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2241 3.3865 -1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2054 1.9140 -3.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 1.8798 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 3.9178 -4.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2489 1.4154 -5.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7113 -0.0225 -4.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 -0.5959 -5.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -0.7744 -5.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0134 0.9132 -7.5795 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 2.1751 -8.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3436 -1.2650 -8.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -3.1019 -9.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7156 1.1452 -7.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5405 -1.7343 -8.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4424 -4.6662 -10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8110 -3.6422 -9.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0776 -4.7484 -8.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 2.6774 -5.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8235 5.5408 -5.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 4.2584 -6.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5769 4.3903 -6.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4268 6.7111 -0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 8.6325 -3.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4000 7.0554 -3.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9904 7.0941 -2.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1858 6.6386 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 4.3522 2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 4.5518 2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 5.1242 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5896 6.3163 4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7142 8.0116 4.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8669 4.2821 4.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0647 5.7937 4.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 4.0908 4.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1728 5.3806 5.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3422 5.2288 5.7339 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9470 6.7863 6.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 4.1445 7.8574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 2.5274 6.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 4.0066 7.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4496 2.5548 8.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7297 3.3390 6.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1467 1.8104 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1780 -0.2069 3.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5823 -0.4587 4.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6909 -2.3194 3.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0340 -2.9433 3.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 -2.1869 5.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4367 -0.2836 2.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5560 -2.0445 2.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -1.0092 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0066 -0.9230 1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3821 -3.5643 1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2480 -2.5785 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 -2.8040 -0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -4.3469 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -2.5829 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8194 -2.0870 -0.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7130 -5.0272 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1431 -3.8848 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 -3.5853 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 -3.1615 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9972 -6.3672 -2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -6.0211 -4.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0339 -4.8306 -3.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -5.4373 -5.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -6.7536 -4.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -8.4234 -4.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9197 -7.4492 -5.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -8.7070 -5.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1308 -6.6354 -1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 -8.6801 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -6.0508 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8636 -7.1471 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 -6.7885 3.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -5.8032 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 -8.5377 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9419 -6.8994 1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 -6.2952 4.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 -7.8173 4.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 -5.1750 3.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 -6.5055 3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -6.6977 6.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9090 -5.3664 6.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7957 -3.8754 5.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -5.2059 4.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8516 -5.1971 8.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 -4.0720 7.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0846 -3.1030 8.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2633 -3.2243 7.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0123 -2.1182 7.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 -1.5368 6.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5603 0.0617 7.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3560 -1.3602 10.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 0.3053 9.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5209 0.3457 6.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1496 1.9696 8.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0207 1.5292 7.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3245 0.0173 7.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 1.3969 6.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 -9.1876 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9376 -9.4978 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -9.9882 0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4646 -10.8997 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 -8.9367 -1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1203 -7.7111 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
7 8 1 0
7 9 1 6
7 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
17 19 1 0
19 20 1 0
19 21 1 0
21 22 1 0
21 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
32 34 1 0
34 35 2 0
15 36 1 0
36 37 1 0
36 38 1 0
10 39 1 0
39 40 1 0
39 41 1 0
3 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
44 46 1 0
46 47 1 0
46 48 1 0
48 49 1 0
48 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
53 54 1 0
54 55 2 0
54 56 1 0
56 57 2 0
57 58 1 0
58 59 1 0
58 60 1 0
60 61 1 0
60 62 1 0
62 63 1 0
63 64 1 0
63 65 1 0
65 66 1 0
66 67 1 0
67 68 1 0
68 69 1 0
68 70 1 0
70 71 1 0
71 72 1 0
72 73 1 0
72 74 1 0
74 75 1 0
74 76 1 0
76 77 2 0
76 78 1 0
78 79 1 6
78 80 1 0
80 81 1 0
81 82 1 0
82 83 1 0
83 84 1 0
83 85 1 0
85 86 1 0
86 87 1 0
86 88 1 0
88 89 1 0
89 90 1 0
89 91 1 0
91 92 1 0
92 93 1 0
93 94 1 0
94 95 1 0
94 96 1 0
96 97 1 0
97 98 1 0
98 99 1 0
99100 1 0
81101 1 0
101102 1 0
102103 1 0
102104 1 0
104105 1 0
41 5 1 0
99 52 1 0
38 12 1 0
104 78 1 0
28 23 1 0
98 96 1 0
34 26 1 0
1106 1 0
1107 1 0
1108 1 0
2109 1 0
2110 1 0
3111 1 1
5112 1 1
6113 1 0
6114 1 0
8115 1 0
8116 1 0
8117 1 0
9118 1 0
10119 1 1
12120 1 1
13121 1 0
13122 1 0
14123 1 0
14124 1 0
15125 1 1
19126 1 6
20127 1 0
20128 1 0
20129 1 0
21130 1 1
22131 1 0
24132 1 0
25133 1 0
28134 1 0
31135 1 0
33136 1 0
33137 1 0
33138 1 0
36139 1 6
37140 1 0
37141 1 0
37142 1 0
39143 1 1
40144 1 0
40145 1 0
40146 1 0
42147 1 1
43148 1 0
43149 1 0
43150 1 0
44151 1 6
45152 1 0
46153 1 6
47154 1 0
47155 1 0
47156 1 0
48157 1 6
49158 1 0
50159 1 1
51160 1 0
51161 1 0
51162 1 0
52163 1 6
56164 1 0
57165 1 0
58166 1 1
59167 1 0
59168 1 0
59169 1 0
60170 1 6
61171 1 0
62172 1 0
62173 1 0
63174 1 1
64175 1 0
65176 1 0
65177 1 0
66178 1 0
66179 1 0
67180 1 0
67181 1 0
68182 1 6
69183 1 0
70184 1 0
70185 1 0
71186 1 0
71187 1 0
72188 1 6
73189 1 0
73190 1 0
73191 1 0
74192 1 1
75193 1 0
79194 1 0
81195 1 6
82196 1 0
82197 1 0
83198 1 1
84199 1 0
85200 1 0
85201 1 0
86202 1 6
87203 1 0
88204 1 0
88205 1 0
89206 1 6
90207 1 0
91208 1 0
91209 1 0
92210 1 0
92211 1 0
93212 1 0
93213 1 0
94214 1 6
95215 1 0
96216 1 1
98217 1 6
99218 1 1
100219 1 0
100220 1 0
100221 1 0
101222 1 0
101223 1 0
102224 1 1
103225 1 0
104226 1 6
105227 1 0
M END
PDB for NP0019300 (Caniferolide B)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 -0.830 5.967 1.460 0.00 0.00 C+0 HETATM 2 C UNK 0 -0.177 7.184 1.922 0.00 0.00 C+0 HETATM 3 C UNK 0 1.315 7.365 1.857 0.00 0.00 C+0 HETATM 4 O UNK 0 1.745 7.301 0.519 0.00 0.00 O+0 HETATM 5 C UNK 0 2.118 8.476 -0.062 0.00 0.00 C+0 HETATM 6 C UNK 0 3.415 8.489 -0.823 0.00 0.00 C+0 HETATM 7 C UNK 0 3.252 7.911 -2.245 0.00 0.00 C+0 HETATM 8 C UNK 0 2.873 8.941 -3.247 0.00 0.00 C+0 HETATM 9 O UNK 0 4.490 7.375 -2.629 0.00 0.00 O+0 HETATM 10 C UNK 0 2.277 6.786 -2.065 0.00 0.00 C+0 HETATM 11 O UNK 0 2.018 5.939 -3.101 0.00 0.00 O+0 HETATM 12 C UNK 0 2.548 4.668 -2.914 0.00 0.00 C+0 HETATM 13 C UNK 0 1.626 3.736 -2.128 0.00 0.00 C+0 HETATM 14 C UNK 0 1.302 2.499 -2.913 0.00 0.00 C+0 HETATM 15 C UNK 0 0.803 3.048 -4.268 0.00 0.00 C+0 HETATM 16 O UNK 0 0.060 2.096 -4.940 0.00 0.00 O+0 HETATM 17 C UNK 0 -1.325 2.215 -5.152 0.00 0.00 C+0 HETATM 18 O UNK 0 -1.812 3.272 -4.689 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.147 1.238 -5.828 0.00 0.00 C+0 HETATM 20 C UNK 0 -1.887 -0.142 -5.246 0.00 0.00 C+0 HETATM 21 C UNK 0 -2.066 1.183 -7.335 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.433 2.392 -7.916 0.00 0.00 O+0 HETATM 23 C UNK 0 -2.934 0.076 -7.800 0.00 0.00 C+0 HETATM 24 C UNK 0 -2.412 -1.107 -8.249 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.227 -2.164 -8.652 0.00 0.00 C+0 HETATM 26 C UNK 0 -4.597 -1.999 -8.594 0.00 0.00 C+0 HETATM 27 C UNK 0 -5.141 -0.819 -8.147 0.00 0.00 C+0 HETATM 28 C UNK 0 -4.298 0.230 -7.745 0.00 0.00 C+0 HETATM 29 C UNK 0 -6.593 -0.707 -8.099 0.00 0.00 C+0 HETATM 30 O UNK 0 -7.093 0.368 -7.691 0.00 0.00 O+0 HETATM 31 C UNK 0 -7.472 -1.809 -8.509 0.00 0.00 C+0 HETATM 32 C UNK 0 -6.959 -2.950 -8.940 0.00 0.00 C+0 HETATM 33 C UNK 0 -7.865 -4.084 -9.364 0.00 0.00 C+0 HETATM 34 C UNK 0 -5.521 -3.091 -8.999 0.00 0.00 C+0 HETATM 35 O UNK 0 -5.073 -4.195 -9.413 0.00 0.00 O+0 HETATM 36 C UNK 0 2.031 3.576 -4.916 0.00 0.00 C+0 HETATM 37 C UNK 0 1.767 4.474 -6.103 0.00 0.00 C+0 HETATM 38 O UNK 0 2.969 4.117 -4.035 0.00 0.00 O+0 HETATM 39 C UNK 0 0.942 7.374 -1.665 0.00 0.00 C+0 HETATM 40 C UNK 0 0.013 7.556 -2.856 0.00 0.00 C+0 HETATM 41 O UNK 0 1.111 8.650 -1.085 0.00 0.00 O+0 HETATM 42 C UNK 0 2.126 6.360 2.612 0.00 0.00 C+0 HETATM 43 C UNK 0 1.942 4.993 2.000 0.00 0.00 C+0 HETATM 44 C UNK 0 1.748 6.350 4.071 0.00 0.00 C+0 HETATM 45 O UNK 0 2.002 7.563 4.668 0.00 0.00 O+0 HETATM 46 C UNK 0 2.204 5.143 4.844 0.00 0.00 C+0 HETATM 47 C UNK 0 3.672 5.077 4.833 0.00 0.00 C+0 HETATM 48 C UNK 0 1.436 5.032 6.091 0.00 0.00 C+0 HETATM 49 O UNK 0 1.664 6.142 6.874 0.00 0.00 O+0 HETATM 50 C UNK 0 1.312 3.783 6.835 0.00 0.00 C+0 HETATM 51 C UNK 0 2.572 3.152 7.318 0.00 0.00 C+0 HETATM 52 C UNK 0 0.243 2.818 6.342 0.00 0.00 C+0 HETATM 53 O UNK 0 0.277 2.332 5.112 0.00 0.00 O+0 HETATM 54 C UNK 0 0.006 2.177 3.832 0.00 0.00 C+0 HETATM 55 O UNK 0 -0.994 2.716 3.147 0.00 0.00 O+0 HETATM 56 C UNK 0 0.791 1.359 2.914 0.00 0.00 C+0 HETATM 57 C UNK 0 1.125 0.107 3.184 0.00 0.00 C+0 HETATM 58 C UNK 0 0.141 -0.848 3.650 0.00 0.00 C+0 HETATM 59 C UNK 0 0.669 -2.146 4.142 0.00 0.00 C+0 HETATM 60 C UNK 0 -0.781 -1.176 2.453 0.00 0.00 C+0 HETATM 61 O UNK 0 -1.598 -2.244 2.714 0.00 0.00 O+0 HETATM 62 C UNK 0 0.006 -1.428 1.204 0.00 0.00 C+0 HETATM 63 C UNK 0 0.263 -2.870 0.893 0.00 0.00 C+0 HETATM 64 O UNK 0 1.586 -3.253 1.222 0.00 0.00 O+0 HETATM 65 C UNK 0 0.077 -3.231 -0.563 0.00 0.00 C+0 HETATM 66 C UNK 0 1.282 -2.923 -1.419 0.00 0.00 C+0 HETATM 67 C UNK 0 2.149 -4.138 -1.650 0.00 0.00 C+0 HETATM 68 C UNK 0 2.408 -4.323 -3.128 0.00 0.00 C+0 HETATM 69 O UNK 0 3.748 -4.084 -3.471 0.00 0.00 O+0 HETATM 70 C UNK 0 1.980 -5.699 -3.618 0.00 0.00 C+0 HETATM 71 C UNK 0 0.599 -5.648 -4.259 0.00 0.00 C+0 HETATM 72 C UNK 0 -0.149 -6.934 -4.122 0.00 0.00 C+0 HETATM 73 C UNK 0 0.529 -7.977 -4.986 0.00 0.00 C+0 HETATM 74 C UNK 0 -0.276 -7.378 -2.692 0.00 0.00 C+0 HETATM 75 O UNK 0 0.273 -8.659 -2.487 0.00 0.00 O+0 HETATM 76 C UNK 0 -1.726 -7.501 -2.377 0.00 0.00 C+0 HETATM 77 O UNK 0 -2.510 -7.718 -3.274 0.00 0.00 O+0 HETATM 78 C UNK 0 -2.276 -7.368 -0.982 0.00 0.00 C+0 HETATM 79 O UNK 0 -2.979 -6.138 -0.978 0.00 0.00 O+0 HETATM 80 O UNK 0 -1.274 -7.235 -0.039 0.00 0.00 O+0 HETATM 81 C UNK 0 -1.793 -7.529 1.208 0.00 0.00 C+0 HETATM 82 C UNK 0 -1.129 -6.841 2.350 0.00 0.00 C+0 HETATM 83 C UNK 0 0.165 -7.428 2.808 0.00 0.00 C+0 HETATM 84 O UNK 0 1.222 -7.122 1.950 0.00 0.00 O+0 HETATM 85 C UNK 0 0.424 -6.974 4.231 0.00 0.00 C+0 HETATM 86 C UNK 0 1.674 -6.139 4.370 0.00 0.00 C+0 HETATM 87 O UNK 0 2.778 -6.852 3.934 0.00 0.00 O+0 HETATM 88 C UNK 0 1.842 -5.787 5.834 0.00 0.00 C+0 HETATM 89 C UNK 0 2.949 -4.766 6.020 0.00 0.00 C+0 HETATM 90 O UNK 0 4.175 -5.384 5.699 0.00 0.00 O+0 HETATM 91 C UNK 0 3.054 -4.357 7.472 0.00 0.00 C+0 HETATM 92 C UNK 0 2.265 -3.114 7.798 0.00 0.00 C+0 HETATM 93 C UNK 0 2.927 -1.875 7.298 0.00 0.00 C+0 HETATM 94 C UNK 0 2.833 -0.725 8.248 0.00 0.00 C+0 HETATM 95 O UNK 0 3.163 -1.177 9.527 0.00 0.00 O+0 HETATM 96 C UNK 0 1.436 -0.139 8.331 0.00 0.00 C+0 HETATM 97 O UNK 0 0.487 -0.747 7.552 0.00 0.00 O+0 HETATM 98 C UNK 0 1.019 0.527 7.072 0.00 0.00 C+0 HETATM 99 C UNK 0 0.107 1.639 7.331 0.00 0.00 C+0 HETATM 100 C UNK 0 -1.330 1.111 7.135 0.00 0.00 C+0 HETATM 101 C UNK 0 -1.928 -9.022 1.361 0.00 0.00 C+0 HETATM 102 C UNK 0 -2.798 -9.521 0.223 0.00 0.00 C+0 HETATM 103 O UNK 0 -2.093 -10.451 -0.510 0.00 0.00 O+0 HETATM 104 C UNK 0 -3.284 -8.440 -0.690 0.00 0.00 C+0 HETATM 105 O UNK 0 -4.519 -7.907 -0.279 0.00 0.00 O+0 HETATM 106 H UNK 0 -0.350 5.332 0.706 0.00 0.00 H+0 HETATM 107 H UNK 0 -1.852 6.192 0.959 0.00 0.00 H+0 HETATM 108 H UNK 0 -1.193 5.309 2.319 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.608 8.036 1.273 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.570 7.454 2.928 0.00 0.00 H+0 HETATM 111 H UNK 0 1.499 8.384 2.246 0.00 0.00 H+0 HETATM 112 H UNK 0 2.054 9.382 0.553 0.00 0.00 H+0 HETATM 113 H UNK 0 4.172 7.838 -0.335 0.00 0.00 H+0 HETATM 114 H UNK 0 3.828 9.499 -0.924 0.00 0.00 H+0 HETATM 115 H UNK 0 3.805 9.374 -3.675 0.00 0.00 H+0 HETATM 116 H UNK 0 2.299 8.549 -4.102 0.00 0.00 H+0 HETATM 117 H UNK 0 2.277 9.731 -2.759 0.00 0.00 H+0 HETATM 118 H UNK 0 5.134 8.109 -2.885 0.00 0.00 H+0 HETATM 119 H UNK 0 2.701 6.230 -1.184 0.00 0.00 H+0 HETATM 120 H UNK 0 3.366 4.837 -2.149 0.00 0.00 H+0 HETATM 121 H UNK 0 0.749 4.247 -1.695 0.00 0.00 H+0 HETATM 122 H UNK 0 2.224 3.386 -1.250 0.00 0.00 H+0 HETATM 123 H UNK 0 2.205 1.914 -3.153 0.00 0.00 H+0 HETATM 124 H UNK 0 0.583 1.880 -2.401 0.00 0.00 H+0 HETATM 125 H UNK 0 0.113 3.918 -4.041 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.249 1.415 -5.603 0.00 0.00 H+0 HETATM 127 H UNK 0 -1.711 -0.023 -4.164 0.00 0.00 H+0 HETATM 128 H UNK 0 -0.970 -0.596 -5.674 0.00 0.00 H+0 HETATM 129 H UNK 0 -2.779 -0.774 -5.369 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.013 0.913 -7.580 0.00 0.00 H+0 HETATM 131 H UNK 0 -2.766 2.175 -8.822 0.00 0.00 H+0 HETATM 132 H UNK 0 -1.344 -1.265 -8.314 0.00 0.00 H+0 HETATM 133 H UNK 0 -2.842 -3.102 -9.007 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.716 1.145 -7.399 0.00 0.00 H+0 HETATM 135 H UNK 0 -8.540 -1.734 -8.473 0.00 0.00 H+0 HETATM 136 H UNK 0 -7.442 -4.666 -10.187 0.00 0.00 H+0 HETATM 137 H UNK 0 -8.811 -3.642 -9.691 0.00 0.00 H+0 HETATM 138 H UNK 0 -8.078 -4.748 -8.498 0.00 0.00 H+0 HETATM 139 H UNK 0 2.565 2.677 -5.354 0.00 0.00 H+0 HETATM 140 H UNK 0 1.823 5.541 -5.734 0.00 0.00 H+0 HETATM 141 H UNK 0 0.810 4.258 -6.575 0.00 0.00 H+0 HETATM 142 H UNK 0 2.577 4.390 -6.850 0.00 0.00 H+0 HETATM 143 H UNK 0 0.427 6.711 -0.962 0.00 0.00 H+0 HETATM 144 H UNK 0 -0.209 8.633 -3.047 0.00 0.00 H+0 HETATM 145 H UNK 0 0.400 7.055 -3.753 0.00 0.00 H+0 HETATM 146 H UNK 0 -0.990 7.094 -2.634 0.00 0.00 H+0 HETATM 147 H UNK 0 3.186 6.639 2.505 0.00 0.00 H+0 HETATM 148 H UNK 0 2.853 4.352 2.166 0.00 0.00 H+0 HETATM 149 H UNK 0 1.037 4.552 2.367 0.00 0.00 H+0 HETATM 150 H UNK 0 1.910 5.124 0.907 0.00 0.00 H+0 HETATM 151 H UNK 0 0.590 6.316 4.040 0.00 0.00 H+0 HETATM 152 H UNK 0 2.714 8.012 4.109 0.00 0.00 H+0 HETATM 153 H UNK 0 1.867 4.282 4.186 0.00 0.00 H+0 HETATM 154 H UNK 0 4.065 5.794 4.084 0.00 0.00 H+0 HETATM 155 H UNK 0 4.087 4.091 4.466 0.00 0.00 H+0 HETATM 156 H UNK 0 4.173 5.381 5.786 0.00 0.00 H+0 HETATM 157 H UNK 0 0.342 5.229 5.734 0.00 0.00 H+0 HETATM 158 H UNK 0 0.947 6.786 6.953 0.00 0.00 H+0 HETATM 159 H UNK 0 0.916 4.144 7.857 0.00 0.00 H+0 HETATM 160 H UNK 0 3.120 2.527 6.620 0.00 0.00 H+0 HETATM 161 H UNK 0 3.240 4.007 7.624 0.00 0.00 H+0 HETATM 162 H UNK 0 2.450 2.555 8.246 0.00 0.00 H+0 HETATM 163 H UNK 0 -0.730 3.339 6.644 0.00 0.00 H+0 HETATM 164 H UNK 0 1.147 1.810 1.942 0.00 0.00 H+0 HETATM 165 H UNK 0 2.178 -0.207 3.041 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.582 -0.459 4.405 0.00 0.00 H+0 HETATM 167 H UNK 0 1.691 -2.319 3.798 0.00 0.00 H+0 HETATM 168 H UNK 0 -0.034 -2.943 3.773 0.00 0.00 H+0 HETATM 169 H UNK 0 0.539 -2.187 5.240 0.00 0.00 H+0 HETATM 170 H UNK 0 -1.437 -0.284 2.299 0.00 0.00 H+0 HETATM 171 H UNK 0 -2.556 -2.045 2.543 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.542 -1.009 0.328 0.00 0.00 H+0 HETATM 173 H UNK 0 1.007 -0.923 1.194 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.382 -3.564 1.475 0.00 0.00 H+0 HETATM 175 H UNK 0 2.248 -2.579 0.985 0.00 0.00 H+0 HETATM 176 H UNK 0 -0.868 -2.804 -0.950 0.00 0.00 H+0 HETATM 177 H UNK 0 -0.086 -4.347 -0.597 0.00 0.00 H+0 HETATM 178 H UNK 0 0.910 -2.583 -2.404 0.00 0.00 H+0 HETATM 179 H UNK 0 1.819 -2.087 -0.933 0.00 0.00 H+0 HETATM 180 H UNK 0 1.713 -5.027 -1.167 0.00 0.00 H+0 HETATM 181 H UNK 0 3.143 -3.885 -1.197 0.00 0.00 H+0 HETATM 182 H UNK 0 1.825 -3.585 -3.722 0.00 0.00 H+0 HETATM 183 H UNK 0 3.970 -3.162 -3.209 0.00 0.00 H+0 HETATM 184 H UNK 0 1.997 -6.367 -2.740 0.00 0.00 H+0 HETATM 185 H UNK 0 2.741 -6.021 -4.356 0.00 0.00 H+0 HETATM 186 H UNK 0 -0.034 -4.831 -3.838 0.00 0.00 H+0 HETATM 187 H UNK 0 0.699 -5.437 -5.362 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.153 -6.754 -4.601 0.00 0.00 H+0 HETATM 189 H UNK 0 1.381 -8.423 -4.467 0.00 0.00 H+0 HETATM 190 H UNK 0 0.920 -7.449 -5.885 0.00 0.00 H+0 HETATM 191 H UNK 0 -0.225 -8.707 -5.349 0.00 0.00 H+0 HETATM 192 H UNK 0 0.131 -6.635 -1.979 0.00 0.00 H+0 HETATM 193 H UNK 0 0.732 -8.680 -1.612 0.00 0.00 H+0 HETATM 194 H UNK 0 -3.488 -6.051 -1.831 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.864 -7.147 1.192 0.00 0.00 H+0 HETATM 196 H UNK 0 -1.815 -6.789 3.211 0.00 0.00 H+0 HETATM 197 H UNK 0 -0.931 -5.803 2.038 0.00 0.00 H+0 HETATM 198 H UNK 0 0.053 -8.538 2.837 0.00 0.00 H+0 HETATM 199 H UNK 0 0.942 -6.899 1.030 0.00 0.00 H+0 HETATM 200 H UNK 0 -0.410 -6.295 4.585 0.00 0.00 H+0 HETATM 201 H UNK 0 0.471 -7.817 4.925 0.00 0.00 H+0 HETATM 202 H UNK 0 1.594 -5.175 3.810 0.00 0.00 H+0 HETATM 203 H UNK 0 3.174 -6.505 3.102 0.00 0.00 H+0 HETATM 204 H UNK 0 2.079 -6.698 6.416 0.00 0.00 H+0 HETATM 205 H UNK 0 0.909 -5.366 6.238 0.00 0.00 H+0 HETATM 206 H UNK 0 2.796 -3.875 5.412 0.00 0.00 H+0 HETATM 207 H UNK 0 4.377 -5.206 4.740 0.00 0.00 H+0 HETATM 208 H UNK 0 2.852 -5.197 8.166 0.00 0.00 H+0 HETATM 209 H UNK 0 4.131 -4.072 7.655 0.00 0.00 H+0 HETATM 210 H UNK 0 2.085 -3.103 8.895 0.00 0.00 H+0 HETATM 211 H UNK 0 1.263 -3.224 7.285 0.00 0.00 H+0 HETATM 212 H UNK 0 4.012 -2.118 7.179 0.00 0.00 H+0 HETATM 213 H UNK 0 2.559 -1.537 6.308 0.00 0.00 H+0 HETATM 214 H UNK 0 3.560 0.062 7.981 0.00 0.00 H+0 HETATM 215 H UNK 0 2.356 -1.360 10.073 0.00 0.00 H+0 HETATM 216 H UNK 0 1.193 0.305 9.293 0.00 0.00 H+0 HETATM 217 H UNK 0 1.521 0.346 6.117 0.00 0.00 H+0 HETATM 218 H UNK 0 0.150 1.970 8.383 0.00 0.00 H+0 HETATM 219 H UNK 0 -2.021 1.529 7.891 0.00 0.00 H+0 HETATM 220 H UNK 0 -1.325 0.017 7.288 0.00 0.00 H+0 HETATM 221 H UNK 0 -1.697 1.397 6.131 0.00 0.00 H+0 HETATM 222 H UNK 0 -2.418 -9.188 2.360 0.00 0.00 H+0 HETATM 223 H UNK 0 -0.938 -9.498 1.349 0.00 0.00 H+0 HETATM 224 H UNK 0 -3.697 -9.988 0.698 0.00 0.00 H+0 HETATM 225 H UNK 0 -1.465 -10.900 0.094 0.00 0.00 H+0 HETATM 226 H UNK 0 -3.530 -8.937 -1.679 0.00 0.00 H+0 HETATM 227 H UNK 0 -5.120 -7.711 -1.028 0.00 0.00 H+0 CONECT 1 2 106 107 108 CONECT 2 1 3 109 110 CONECT 3 2 4 42 111 CONECT 4 3 5 CONECT 5 4 6 41 112 CONECT 6 5 7 113 114 CONECT 7 6 8 9 10 CONECT 8 7 115 116 117 CONECT 9 7 118 CONECT 10 7 11 39 119 CONECT 11 10 12 CONECT 12 11 13 38 120 CONECT 13 12 14 121 122 CONECT 14 13 15 123 124 CONECT 15 14 16 36 125 CONECT 16 15 17 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 21 126 CONECT 20 19 127 128 129 CONECT 21 19 22 23 130 CONECT 22 21 131 CONECT 23 21 24 28 CONECT 24 23 25 132 CONECT 25 24 26 133 CONECT 26 25 27 34 CONECT 27 26 28 29 CONECT 28 27 23 134 CONECT 29 27 30 31 CONECT 30 29 CONECT 31 29 32 135 CONECT 32 31 33 34 CONECT 33 32 136 137 138 CONECT 34 32 35 26 CONECT 35 34 CONECT 36 15 37 38 139 CONECT 37 36 140 141 142 CONECT 38 36 12 CONECT 39 10 40 41 143 CONECT 40 39 144 145 146 CONECT 41 39 5 CONECT 42 3 43 44 147 CONECT 43 42 148 149 150 CONECT 44 42 45 46 151 CONECT 45 44 152 CONECT 46 44 47 48 153 CONECT 47 46 154 155 156 CONECT 48 46 49 50 157 CONECT 49 48 158 CONECT 50 48 51 52 159 CONECT 51 50 160 161 162 CONECT 52 50 53 99 163 CONECT 53 52 54 CONECT 54 53 55 56 CONECT 55 54 CONECT 56 54 57 164 CONECT 57 56 58 165 CONECT 58 57 59 60 166 CONECT 59 58 167 168 169 CONECT 60 58 61 62 170 CONECT 61 60 171 CONECT 62 60 63 172 173 CONECT 63 62 64 65 174 CONECT 64 63 175 CONECT 65 63 66 176 177 CONECT 66 65 67 178 179 CONECT 67 66 68 180 181 CONECT 68 67 69 70 182 CONECT 69 68 183 CONECT 70 68 71 184 185 CONECT 71 70 72 186 187 CONECT 72 71 73 74 188 CONECT 73 72 189 190 191 CONECT 74 72 75 76 192 CONECT 75 74 193 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 80 104 CONECT 79 78 194 CONECT 80 78 81 CONECT 81 80 82 101 195 CONECT 82 81 83 196 197 CONECT 83 82 84 85 198 CONECT 84 83 199 CONECT 85 83 86 200 201 CONECT 86 85 87 88 202 CONECT 87 86 203 CONECT 88 86 89 204 205 CONECT 89 88 90 91 206 CONECT 90 89 207 CONECT 91 89 92 208 209 CONECT 92 91 93 210 211 CONECT 93 92 94 212 213 CONECT 94 93 95 96 214 CONECT 95 94 215 CONECT 96 94 97 98 216 CONECT 97 96 98 CONECT 98 97 99 96 217 CONECT 99 98 100 52 218 CONECT 100 99 219 220 221 CONECT 101 81 102 222 223 CONECT 102 101 103 104 224 CONECT 103 102 225 CONECT 104 102 105 78 226 CONECT 105 104 227 CONECT 106 1 CONECT 107 1 CONECT 108 1 CONECT 109 2 CONECT 110 2 CONECT 111 3 CONECT 112 5 CONECT 113 6 CONECT 114 6 CONECT 115 8 CONECT 116 8 CONECT 117 8 CONECT 118 9 CONECT 119 10 CONECT 120 12 CONECT 121 13 CONECT 122 13 CONECT 123 14 CONECT 124 14 CONECT 125 15 CONECT 126 19 CONECT 127 20 CONECT 128 20 CONECT 129 20 CONECT 130 21 CONECT 131 22 CONECT 132 24 CONECT 133 25 CONECT 134 28 CONECT 135 31 CONECT 136 33 CONECT 137 33 CONECT 138 33 CONECT 139 36 CONECT 140 37 CONECT 141 37 CONECT 142 37 CONECT 143 39 CONECT 144 40 CONECT 145 40 CONECT 146 40 CONECT 147 42 CONECT 148 43 CONECT 149 43 CONECT 150 43 CONECT 151 44 CONECT 152 45 CONECT 153 46 CONECT 154 47 CONECT 155 47 CONECT 156 47 CONECT 157 48 CONECT 158 49 CONECT 159 50 CONECT 160 51 CONECT 161 51 CONECT 162 51 CONECT 163 52 CONECT 164 56 CONECT 165 57 CONECT 166 58 CONECT 167 59 CONECT 168 59 CONECT 169 59 CONECT 170 60 CONECT 171 61 CONECT 172 62 CONECT 173 62 CONECT 174 63 CONECT 175 64 CONECT 176 65 CONECT 177 65 CONECT 178 66 CONECT 179 66 CONECT 180 67 CONECT 181 67 CONECT 182 68 CONECT 183 69 CONECT 184 70 CONECT 185 70 CONECT 186 71 CONECT 187 71 CONECT 188 72 CONECT 189 73 CONECT 190 73 CONECT 191 73 CONECT 192 74 CONECT 193 75 CONECT 194 79 CONECT 195 81 CONECT 196 82 CONECT 197 82 CONECT 198 83 CONECT 199 84 CONECT 200 85 CONECT 201 85 CONECT 202 86 CONECT 203 87 CONECT 204 88 CONECT 205 88 CONECT 206 89 CONECT 207 90 CONECT 208 91 CONECT 209 91 CONECT 210 92 CONECT 211 92 CONECT 212 93 CONECT 213 93 CONECT 214 94 CONECT 215 95 CONECT 216 96 CONECT 217 98 CONECT 218 99 CONECT 219 100 CONECT 220 100 CONECT 221 100 CONECT 222 101 CONECT 223 101 CONECT 224 102 CONECT 225 103 CONECT 226 104 CONECT 227 105 MASTER 0 0 0 0 0 0 0 0 227 0 466 0 END SMILES for NP0019300 (Caniferolide B)[H]O[C@]([H])(C1=C([H])C([H])=C2C(=O)C(=C([H])C(=O)C2=C1[H])C([H])([H])[H])[C@]([H])(C(=O)O[C@@]1([H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])[C@@]([H])(O[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C([H])([H])[H])[C@@]3([H])OC(=O)\C([H])=C([H])/[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]4(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])[C@@]4([H])O[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])[C@]4([H])O[C@@]4([H])[C@]3([H])C([H])([H])[H])C([H])([H])[C@]2(O[H])C([H])([H])[H])C([H])([H])[H])O[C@]1([H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0019300 (Caniferolide B)InChI=1S/C77H122O28/c1-13-59(100-63-35-76(12,96)74(45(11)99-63)103-62-27-25-60(44(10)98-62)101-75(95)42(8)68(92)46-22-24-53-54(29-46)57(85)28-38(4)64(53)88)39(5)66(90)40(6)67(91)41(7)69-43(9)70-71(104-70)55(83)19-15-18-48(79)30-50(81)31-51(82)32-52-34-58(86)72(93)77(97,105-52)73(94)65(89)37(3)20-23-47(78)16-14-17-49(80)33-56(84)36(2)21-26-61(87)102-69/h21-22,24,26,28-29,36-37,39-45,47-52,55-56,58-60,62-63,65-72,74,78-84,86,89-93,96-97H,13-20,23,25,27,30-35H2,1-12H3/b26-21-/t36-,37+,39-,40+,41-,42+,43+,44+,45-,47+,48+,49+,50+,51-,52+,55-,56+,58-,59-,60-,62-,63-,65-,66-,67-,68-,69+,70-,71-,72+,74+,76+,77+/m0/s1 3D Structure for NP0019300 (Caniferolide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C77H122O28 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1495.7950 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1494.81226 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2R,3S,6S)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-3,5,7,11,22,24,28,32,34,35,36-undecahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-16-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2R,3S,6S)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12S,14S,15R,16R,19Z,21S,22R,24R,28R,31R,32S,34R,35R,36S)-3,5,7,11,22,24,28,32,34,35,36-undecahydroxy-15,21,31-trimethyl-18,33-dioxo-13,17,38-trioxatricyclo[32.3.1.0^{12,14}]octatriacont-19-en-16-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S)-3-hydroxy-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@H]2CC[C@H](OC(=O)[C@H](C)[C@H](O)C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)[C@@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)CCC[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)[C@@H]2O[C@H]2[C@@H]1C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C77H122O28/c1-13-59(100-63-35-76(12,96)74(45(11)99-63)103-62-27-25-60(44(10)98-62)101-75(95)42(8)68(92)46-22-24-53-54(29-46)57(85)28-38(4)64(53)88)39(5)66(90)40(6)67(91)41(7)69-43(9)70-71(104-70)55(83)19-15-18-48(79)30-50(81)31-51(82)32-52-34-58(86)72(93)77(97,105-52)73(94)65(89)37(3)20-23-47(78)16-14-17-49(80)33-56(84)36(2)21-26-61(87)102-69/h21-22,24,26,28-29,36-37,39-45,47-52,55-56,58-60,62-63,65-72,74,78-84,86,89-93,96-97H,13-20,23,25,27,30-35H2,1-12H3/b26-21-/t36-,37+,39-,40+,41-,42+,43+,44+,45-,47+,48+,49+,50+,51-,52+,55-,56+,58-,59-,60-,62-,63-,65-,66-,67-,68-,69+,70-,71-,72+,74+,76+,77+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FEQOXSQEYWVXDK-ZFLOMTAISA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
