NPASS Compound

Natural Product: NPC485246

Natural Product ID	NPC485246
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	UIHWDNARDUBWAO-MOPAQVBSSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds]

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 438444 0 0 0 0 0 0 0 0999 V2000 1.7560 11.6691 -0.9923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 11.3526 -2.4029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7171 10.0661 -2.6585 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6189 10.1739 -1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4249 8.8965 -1.9758 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6307 7.6458 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 7.0790 -1.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 5.8893 -1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4524 5.5137 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1667 5.3409 1.0657 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 4.6633 2.9312 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7613 2.8375 2.9427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 2.2090 2.1826 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3025 0.8850 1.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9506 -0.0559 1.1711 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -0.2310 0.9889 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8912 0.6140 -0.0961 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1936 0.4871 -1.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 0.3689 -0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6641 -1.6612 0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9147 -2.6281 0.8112 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1349 -4.0042 0.6612 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1314 -4.6117 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -3.7532 -1.8102 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -2.4542 -3.0916 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7962 -3.3453 -4.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1010 -3.3521 -5.4751 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1821 -3.9255 -4.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2796 -3.4583 -4.4195 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1537 -2.4080 -4.5753 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.6585 -2.1144 -5.9593 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3720 -3.3088 -6.5743 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4576 -4.5184 -6.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9142 -2.9534 -7.9252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3651 -2.6066 -3.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4740 -2.2878 -3.8644 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.8079 -2.0019 -3.9206 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.5888 -2.8435 -4.8803 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6095 -4.3125 -4.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4014 -4.9120 -5.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.4423 -4.7237 -3.4392 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.4736 -1.8658 -2.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2846 -0.9271 -2.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0665 -0.5211 -1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6761 -1.1337 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.4294 -1.7703 0.7650 N 0 0 0 0 0 0 0 0 0 0 0 0 -14.8068 -2.1087 0.6624 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.9680 -3.5327 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.2629 -4.2079 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0058 -4.4157 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.4811 -3.2538 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.3500 -2.3909 -0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.6222 -1.2119 1.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0125 -0.0950 1.9030 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.3586 1.0030 2.7047 C 0 0 1 0 0 0 0 0 0 0 0 0 -16.8559 1.2946 2.5417 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2317 1.6539 0.8030 S 0 0 0 0 0 0 0 0 0 0 0 0 -15.0577 0.8255 4.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2914 1.6044 4.8176 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.6231 2.7459 4.3623 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.4308 4.0140 4.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0452 4.4999 5.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3537 4.1668 5.7587 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.0423 4.5586 6.8801 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.3360 5.3725 7.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.0870 5.6949 7.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4131 5.2841 6.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.1145 5.7261 8.9313 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.4733 3.0815 5.2276 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2310 2.4510 6.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.0395 2.8677 7.1213 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0163 1.9056 8.2834 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.8902 2.1897 9.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2079 2.0196 9.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8559 2.7866 6.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9922 2.0992 5.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5738 3.3046 6.3508 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9042 4.0364 7.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9720 4.9892 6.5739 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0225 4.5181 5.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6272 3.1238 5.2810 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.5185 2.2125 5.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6286 2.0146 4.5764 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5084 1.1614 4.6912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 1.7923 4.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0018 1.7140 2.9514 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 2.4505 5.0467 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2864 1.5291 6.7016 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5867 4.1258 4.8828 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.5922 -0.2319 4.8173 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.8054 -1.4521 2.1549 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3345 -0.9686 0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1639 -2.7754 -1.5931 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9885 -3.2312 -2.4325 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8860 -5.2411 -4.1262 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3124 -2.0883 -6.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6935 -1.3742 -6.8651 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2581 -0.0320 -7.2541 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3687 -0.0692 -8.8038 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2313 -1.2893 -9.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0505 1.0269 -9.2372 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6356 1.1054 -6.8752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9358 2.0004 -6.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3009 3.4380 -6.2845 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4939 3.9348 -6.9804 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7599 3.2658 -6.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8666 3.9463 -7.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9408 3.6359 -8.6361 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7000 4.8393 -6.8388 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2074 4.3323 -6.5959 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 5.3442 -5.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7846 5.7063 -4.6748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8499 5.5710 -3.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 6.1895 -2.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9013 7.1190 -2.2058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8893 6.1893 -6.2303 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5349 1.7398 -6.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4761 -1.7486 -7.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0835 -4.6766 1.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2959 -5.5255 1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6252 -6.4599 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8750 -6.3793 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6150 -6.9830 1.4419 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6801 -7.9086 2.4609 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8149 -9.1630 2.3519 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2213 -9.9505 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4089 -11.2177 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 -12.0370 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2024 -12.3886 -0.0434 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0916 -8.5494 2.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8468 -8.3960 1.4590 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1918 -9.0227 1.4807 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5851 -9.1808 0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8594 -9.7977 -0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1344 -11.2105 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2172 -11.5809 1.3574 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3697 -12.9836 1.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6623 -13.8527 1.0379 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2554 -13.3816 2.6935 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0619 -8.1002 2.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3737 -8.2105 2.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2744 -7.3914 2.8654 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0011 -8.3593 3.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0267 -9.0308 4.7582 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7195 -9.3426 3.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3303 -6.8349 2.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4516 -7.0829 0.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5159 -6.4854 0.0394 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6782 -6.7597 -1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9395 -8.1574 -1.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1591 -8.7817 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8206 -9.1142 -1.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6621 -5.0460 0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6615 -4.4830 0.7968 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8823 -3.1166 1.1174 C 0 0 1 0 0 0 0 0 0 0 0 0 12.7687 -3.0734 2.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3243 -3.9611 2.0975 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1593 -2.3057 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1102 -1.6452 -0.4055 N 0 0 0 0 0 0 0 0 0 0 0 0 14.3796 -1.3251 0.0687 C 0 0 1 0 0 0 0 0 0 0 0 0 15.3783 -2.0773 -0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7472 -1.9497 -0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6381 -0.9308 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9254 -0.8615 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5130 -1.9901 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7119 -3.1340 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0 17.3831 -3.1005 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8415 -2.0059 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5958 0.1945 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7367 0.9537 0.6454 N 0 0 0 0 0 0 0 0 0 0 0 0 14.9480 2.2896 1.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 16.2689 2.3940 1.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8539 3.6258 2.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2173 4.6824 1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8934 5.8608 1.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0685 5.5498 2.6472 N 0 0 0 0 0 0 0 0 0 0 0 0 14.4964 3.3571 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4868 4.1210 0.3663 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5303 4.2033 1.3733 C 0 0 1 0 0 0 0 0 0 0 0 0 13.0438 4.7975 2.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4967 6.1706 2.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5372 6.7909 2.7582 N 0 0 0 0 0 0 0 0 0 0 0 0 12.3978 7.0881 2.0972 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4331 5.1786 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6626 5.8983 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0758 6.8878 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7593 7.4027 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5568 8.6637 -0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1987 9.0898 0.2770 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1465 10.3634 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5955 11.6124 0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7911 12.0027 -0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3561 13.3207 -1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6468 13.7949 -2.6048 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2229 8.6931 -0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6249 8.1596 -1.8392 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8315 8.7589 -0.7491 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 9.4681 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 8.2785 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2213 7.2028 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 8.0382 -1.7027 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9229 8.8147 -2.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 8.7558 -2.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2949 9.7038 -3.4124 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7100 6.5038 -0.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2603 5.1243 1.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2024 3.6174 -1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0 14.5991 0.4910 -1.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0377 -2.2929 -1.0111 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5307 -4.1742 0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3330 -5.9787 2.5617 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5912 -7.1320 3.1295 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4374 -9.2601 3.5703 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4872 -5.4537 -0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1068 -4.1472 2.8884 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0777 -1.9357 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 0.7384 1.6696 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 7.1265 -3.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7771 12.1309 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 12.4268 -0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 10.7981 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6884 12.1600 -2.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2773 11.5167 -3.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5303 9.9136 -3.7200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1507 9.2099 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3377 10.3508 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2113 11.0408 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 9.0608 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2470 5.0304 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9220 4.5078 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 6.2995 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5559 2.4756 3.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 2.6151 2.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1307 2.8363 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8985 0.0626 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 1.6992 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 1.4406 -1.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8772 0.2242 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3876 -0.2924 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4463 -0.2655 -1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1427 -4.3119 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -4.4958 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4520 -5.6786 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 -4.4229 -4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9442 -2.9815 -5.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8437 -4.0915 -6.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6970 -1.4460 -4.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 -1.7699 -6.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4502 -1.3232 -5.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1524 -3.5846 -5.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4127 -5.1124 -5.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5245 -4.1345 -7.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8880 -5.1926 -7.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2369 -2.2347 -8.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8940 -3.8791 -8.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9620 -2.5603 -7.8804 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8707 -0.9186 -4.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2840 -2.6430 -5.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.6605 -2.4618 -4.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6178 -4.7388 -4.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2912 -6.0075 -5.7444 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.4460 -4.5991 -5.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9278 -4.5418 -6.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.0575 -3.8733 -3.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1067 -5.5538 -3.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8126 -5.1464 -2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.1417 -0.6469 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9353 0.6015 -1.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1652 -1.7928 -0.3205 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.2290 -4.1738 0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5884 -3.6311 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.9386 -3.7565 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0788 -5.2493 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.9418 -5.0315 -0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.4537 -5.1553 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.1588 -3.6228 -1.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.7262 -2.6468 -1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.7943 -2.8121 0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.8733 -1.7089 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.8243 1.9453 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.5215 0.6027 3.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0208 2.2875 3.0692 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.0827 2.3072 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.1889 2.5873 3.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.1607 4.0029 3.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.6829 4.8064 3.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -16.8913 3.5335 5.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -18.0618 4.2859 7.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -14.5473 6.3291 8.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.3953 5.6025 6.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.1087 5.0875 9.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2600 3.8604 7.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9766 0.8581 7.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9588 1.7382 8.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8477 3.2917 9.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2215 1.7609 10.2495 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2863 2.8964 9.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5261 4.6492 8.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2797 3.3297 7.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3667 6.0302 6.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9636 5.0121 6.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7417 5.1249 4.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0272 4.4783 4.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1640 2.8506 4.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 0.1923 4.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 0.8634 5.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3601 3.4896 5.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1208 0.5106 6.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1618 4.7346 5.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -15.0607 -0.7414 5.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -17.0450 -1.6410 3.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9906 -1.6099 1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.9071 -3.2166 -1.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4195 -2.9477 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6798 -5.6372 -3.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3564 -0.0592 -6.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3498 -0.1368 -9.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0650 -2.0811 -8.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2845 -0.9397 -9.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9851 -1.6657 -10.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6233 1.5357 -9.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4814 3.4383 -5.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6392 5.0410 -6.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2719 3.8927 -8.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 3.4302 -5.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7699 2.2148 -6.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3848 5.3856 -7.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7234 5.1949 -4.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 6.8266 -4.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1793 7.7483 -2.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7085 6.2437 -7.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1288 0.8695 -6.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3227 -2.7664 -7.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9869 -7.4992 0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -6.4218 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5780 -7.4587 3.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 -9.7893 3.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2403 -8.9790 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -9.3301 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 -10.1593 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -10.9677 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4843 -11.7812 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5928 -11.4336 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1880 -12.9890 -0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 -11.9224 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5609 -12.0956 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1172 -9.9695 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 -9.7415 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 -8.1426 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9544 -9.6654 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7296 -9.1821 0.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1042 -11.5052 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3595 -11.8871 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2055 -10.9595 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7643 -14.8782 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9546 -14.1319 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2689 -12.9927 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 -6.6206 3.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7388 -7.6978 4.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9522 -10.1239 4.4925 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3581 -8.9829 5.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0553 -8.5301 4.7176 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7799 -9.0339 2.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6864 -10.3441 3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2027 -9.3338 2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5170 -6.8999 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4878 -6.1092 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 -6.4357 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3017 -8.0333 -2.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7973 -9.4060 -0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8017 -8.0073 -0.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6828 -9.4581 -1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6737 -9.7519 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9007 -8.6372 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0720 -9.8846 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8552 -2.7309 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1855 -3.5539 3.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9880 -2.0545 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3113 -4.7477 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6541 -1.4381 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2391 -1.6272 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 15.0318 -3.1375 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1663 -0.0008 -1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 19.5002 0.0274 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 19.1892 -3.9824 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 16.7773 -3.9618 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 21.2160 -2.4257 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 14.1613 2.3543 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 17.0764 1.9410 1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3010 1.6106 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 17.8272 3.3440 2.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2671 4.0769 3.0800 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3016 5.1426 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 17.9051 4.2765 0.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 18.1937 6.5874 1.0677 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1643 6.4148 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 19.3398 4.6190 2.8574 H 0 0 0 0 0 0 0 0 0 0 0 0 19.6142 6.3223 3.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0599 3.2410 1.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9053 4.2004 3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2286 4.7316 3.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6139 7.8332 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6779 7.9243 1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7539 7.7970 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0045 6.5113 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0093 8.3028 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9051 10.2976 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2147 10.5454 1.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6698 11.5545 -0.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5546 12.4546 1.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7120 11.2776 -1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7594 12.2571 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4290 13.1990 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 14.0877 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0343 14.7218 -2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 13.9039 -2.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1501 10.0664 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 10.1492 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3248 8.0050 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9192 8.5938 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9149 6.4484 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 6.7587 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 7.3491 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8599 9.6127 -4.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9858 6.4908 0.3633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8225 5.9615 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6412 3.7039 -1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2004 1.3224 -1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3644 -2.2387 -1.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2243 -3.5416 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3208 -6.3068 2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9411 -6.1715 3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 -9.4065 3.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -5.1507 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8087 -4.7121 3.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3938 -2.8242 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4945 0.1180 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8682 6.1303 -3.6731 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 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 16 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 30 35 1 0 35 36 2 3 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 37 42 1 0 42 43 2 3 43 44 1 0 44 45 1 0 45 46 2 3 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 47 53 1 0 53 54 2 3 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 2 3 59 60 1 0 60 61 1 0 61 62 1 0 62 63 2 0 63 64 1 0 64 65 2 0 65 66 1 0 66 67 2 0 65 68 1 0 60 69 1 0 69 70 2 3 70 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 71 75 1 0 75 76 2 0 75 77 1 0 77 78 1 0 78 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 82 83 2 3 83 84 1 0 84 85 1 0 85 86 2 3 85 87 1 0 82 88 1 0 69 89 1 0 58 90 1 0 53 91 1 0 45 92 1 0 42 93 1 0 35 94 1 0 28 95 1 0 27 96 1 0 96 97 2 3 97 98 1 0 98 99 1 0 99100 1 0 99101 1 0 98102 1 0 102103 2 3 103104 1 0 104105 1 0 105106 1 0 106107 1 0 107108 2 0 107109 1 0 104110 1 0 110111 2 3 111112 1 0 112113 1 0 113114 2 3 114115 1 0 111116 1 0 103117 1 0 97118 1 0 22119 1 0 119120 2 3 120121 1 0 121122 1 0 122123 2 3 123124 1 0 124125 1 0 125126 1 0 126127 1 0 127128 1 0 128129 1 0 124130 1 0 130131 2 3 131132 1 0 132133 1 0 133134 1 0 134135 1 0 135136 1 0 136137 1 0 137138 2 3 137139 1 0 132140 1 0 140141 2 3 141142 1 0 142143 1 0 143144 1 0 143145 1 0 142146 1 0 146147 2 3 147148 1 0 148149 1 0 149150 1 0 150151 1 0 150152 1 0 148153 1 0 153154 2 3 154155 1 0 155156 1 0 156157 1 0 155158 1 0 158159 2 3 159160 1 0 160161 1 0 161162 1 0 162163 2 0 163164 1 0 164165 2 0 165166 1 0 166167 2 0 165168 1 0 160169 1 0 169170 2 3 170171 1 0 171172 1 0 172173 1 0 173174 1 0 174175 1 0 175176 1 0 171177 1 0 177178 2 3 178179 1 0 179180 1 0 180181 1 0 181182 2 3 181183 1 0 179184 1 0 184185 2 3 185186 1 0 186187 1 0 187188 2 3 188189 1 0 189190 1 0 190191 1 0 191192 1 0 192193 1 0 193194 1 0 189195 1 0 195196 2 0 195197 1 0 197198 1 0 198199 1 0 199200 1 0 200201 1 0 201202 1 0 202203 2 3 202204 1 0 187205 1 0 184206 1 0 177207 1 0 169208 1 0 158209 1 0 153210 1 0 146211 1 0 140212 1 0 130213 1 0 122214 1 0 119215 1 0 20216 1 0 14217 1 0 6218 1 0 203 5 1 0 114 8 1 0 167162 1 0 201197 1 0 86 13 1 0 67 62 1 0 81 77 1 0 1219 1 0 1220 1 0 1221 1 0 2222 1 0 2223 1 0 3224 1 6 4225 1 0 4226 1 0 4227 1 0 5228 1 1 8229 1 6 9230 1 0 9231 1 0 12232 1 0 12233 1 0 13234 1 6 16235 1 1 17236 1 1 18237 1 0 18238 1 0 18239 1 0 19240 1 0 22241 1 1 23242 1 0 23243 1 0 26244 1 0 26245 1 0 27246 1 6 30247 1 1 31248 1 0 31249 1 0 32250 1 0 33251 1 0 33252 1 0 33253 1 0 34254 1 0 34255 1 0 34256 1 0 37257 1 6 38258 1 0 38259 1 0 39260 1 0 40261 1 0 40262 1 0 40263 1 0 41264 1 0 41265 1 0 41266 1 0 44267 1 0 44268 1 0 47269 1 6 48270 1 0 48271 1 0 49272 1 0 49273 1 0 50274 1 0 50275 1 0 51276 1 0 51277 1 0 52278 1 0 52279 1 0 55280 1 6 56281 1 0 56282 1 0 57283 1 0 60284 1 6 61285 1 0 61286 1 0 63287 1 0 64288 1 0 66289 1 0 67290 1 0 68291 1 0 71292 1 1 72293 1 6 73294 1 0 73295 1 0 73296 1 0 74297 1 0 78298 1 0 78299 1 0 79300 1 0 79301 1 0 80302 1 0 80303 1 0 81304 1 6 84305 1 0 84306 1 0 87307 1 0 88308 1 0 89309 1 0 90310 1 0 91311 1 0 92312 1 0 93313 1 0 94314 1 0 95315 1 0 98316 1 1 99317 1 6 100318 1 0 100319 1 0 100320 1 0 101321 1 0 104322 1 1 105323 1 0 105324 1 0 106325 1 0 106326 1 0 109327 1 0 112328 1 0 112329 1 0 115330 1 0 116331 1 0 117332 1 0 118333 1 0 121334 1 0 121335 1 0 124336 1 1 125337 1 0 125338 1 0 126339 1 0 126340 1 0 127341 1 0 127342 1 0 128343 1 0 128344 1 0 129345 1 0 129346 1 0 132347 1 1 133348 1 0 133349 1 0 134350 1 0 134351 1 0 135352 1 0 135353 1 0 136354 1 0 138355 1 0 139356 1 0 139357 1 0 142358 1 1 143359 1 0 144360 1 0 144361 1 0 144362 1 0 145363 1 0 145364 1 0 145365 1 0 148366 1 1 149367 1 0 149368 1 0 150369 1 0 151370 1 0 151371 1 0 151372 1 0 152373 1 0 152374 1 0 152375 1 0 155376 1 1 156377 1 0 156378 1 0 157379 1 0 160380 1 1 161381 1 0 161382 1 0 163383 1 0 164384 1 0 166385 1 0 167386 1 0 168387 1 0 171388 1 1 172389 1 0 172390 1 0 173391 1 0 173392 1 0 174393 1 0 174394 1 0 175395 1 0 175396 1 0 176397 1 0 176398 1 0 179399 1 1 180400 1 0 180401 1 0 182402 1 0 183403 1 0 186404 1 0 186405 1 0 189406 1 1 190407 1 0 190408 1 0 191409 1 0 191410 1 0 192411 1 0 192412 1 0 193413 1 0 193414 1 0 194415 1 0 194416 1 0 198417 1 0 198418 1 0 199419 1 0 199420 1 0 200421 1 0 200422 1 0 201423 1 6 204424 1 0 205425 1 0 206426 1 0 207427 1 0 208428 1 0 209429 1 0 210430 1 0 211431 1 0 212432 1 0 213433 1 0 214434 1 0 215435 1 0 216436 1 0 217437 1 0 218438 1 0 M END

Standard InCHIKey	UIHWDNARDUBWAO-MOPAQVBSSA-N
Standard InCHI	InChI=1S/C136H220N38O38S6/c1-14-71(10)107-131(208)165-93-63-215-217-65-95-127(204)171-109(73(12)176)132(209)166-94(64-216-218-66-96(167-133(210)108(72(11)175)170-119(196)83(41-42-105(186)187)152-102(183)58-148-113(93)190)126(203)158-86(51-68(4)5)120(197)157-85(50-67(2)3)111(188)145-56-100(181)151-80(27-16-20-44-138)116(193)163-91(61-213)124(201)160-89(54-76-35-39-78(179)40-36-76)123(200)172-110(74(13)177)135(212)174-49-24-31-97(174)128(205)149-60-104(185)154-95)114(191)147-57-101(182)150-79(26-15-19-43-137)115(192)155-82(30-23-47-144-136(142)143)118(195)168-106(70(8)9)130(207)162-87(52-69(6)7)121(198)164-92(62-214)125(202)159-88(53-75-33-37-77(178)38-34-75)122(199)156-81(28-17-21-45-139)117(194)161-90(55-99(141)180)112(189)146-59-103(184)153-84(29-18-22-46-140)134(211)173-48-25-32-98(173)129(206)169-107/h33-40,67-74,79-98,106-110,175-179,213-214H,14-32,41-66,137-140H2,1-13H3,(H2,141,180)(H,145,188)(H,146,189)(H,147,191)(H,148,190)(H,149,205)(H,150,182)(H,151,181)(H,152,183)(H,153,184)(H,154,185)(H,155,192)(H,156,199)(H,157,197)(H,158,203)(H,159,202)(H,160,201)(H,161,194)(H,162,207)(H,163,193)(H,164,198)(H,165,208)(H,166,209)(H,167,210)(H,168,195)(H,169,206)(H,170,196)(H,171,204)(H,172,200)(H,186,187)(H4,142,143,144)/t71-,72+,73+,74+,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,106-,107-,108-,109-,110-/m0/s1
SMILES	CC[C@H](C)[C@H]1C(=N[C@H]2CSSC[C@H]3C(=N[C@@H]([C@@H](C)O)C(=N[C@@H](CSSC[C@@H](C(=N[C@@H](CC(C)C)C(=N[C@@H](CC(C)C)C(=NCC(=N[C@@H](CCCCN)C(=N[C@@H](CS)C(=N[C@@H](Cc4ccc(cc4)O)C(=N[C@@H]([C@@H](C)O)C(=O)N4CCC[C@H]4C(=NCC(=N3)O)O)O)O)O)O)O)O)O)N=C([C@H]([C@@H](C)O)N=C([C@H](CCC(=O)O)N=C(CN=C2O)O)O)O)C(=NCC(=N[C@@H](CCCCN)C(=N[C@@H](CCCNC(=N)N)C(=N[C@@H](C(C)C)C(=N[C@@H](CC(C)C)C(=N[C@@H](CS)C(=N[C@@H](Cc2ccc(cc2)O)C(=N[C@@H](CCCCN)C(=N[C@@H](CC(=N)O)C(=NCC(=N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=N1)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	3185.48	Volume:	3061.053 ? Van der Waals volume.
Dense:	1.041	LogP:	-6.802 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-3.002 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-6.269 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	44.0	Rigid Bonds:	125.0
TPSA:	1301.65 ? Topological Polar Surface Area.	H-Bond Acceptor:	76.0
H-Bond Donor:	48.0	Rings:	7.0
Heavy Atoms:	82.0

MedChem Properties

QED Drug-Likeness Score:	0.01	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	9.9	Fsp³:	0.669
MCE-18:	311.775 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.333	Fluc inhibitor:	0.342 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.3 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.661 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.88	Promiscuous compounds:	0.165

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.158	MDCK Permeability:	-5.758
Pgp-inhibitor:	0.0	Pgp-substrate:	1.0
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	1.0
20% Bioavailability (F20%):	1.0	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	1.0

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.0	MRP1:	0.807
Plasma Protein Binding (PPB):	-15.063%	Volume Distribution (VD):	-0.793
Fu:	165.406% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.0
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.015	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.979	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	1.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-4.73

Half-life (T1/2):

10.678

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.0
Human Hepatotoxicity (H-HT):	1.0	Drug-induced Liver Injury (DILI):	1.0
AMES Toxicity:	0.0	Rat Oral Acute Toxicity:	0.626
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.96	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.089
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.921	Drug-induced Nephrotoxicity:	1.0
Genotoxicity:	1.0	RPMI-8226 Immunitoxicity:	0.0
A549 Cytotoxicity:	0.0	Hek293 Cytotoxicity:	0.0
BCF:	-0.443 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.191 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.728 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.273 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO40327	Rinorea bengalensis	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30387611]
NPO40328	Rinorea virgata	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30387611]
NPO40327	Rinorea bengalensis	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40328	Rinorea virgata	Species	Violaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell line	4

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT737	Cell line	HUVEC	Homo sapiens	IC50	=	2800.0	nM	PMID[30387611]
NPT1524	Cell line	MM96L	Homo sapiens	IC50	=	930.0	nM	PMID[30387611]
NPT82	Cell line	MDA-MB-231	Homo sapiens	IC50	=	4400.0	nM	PMID[30387611]
NPT25044	Cell line	HFF-1	Homo sapiens	IC50	=	1700.0	nM	PMID[30387611]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC485246 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	25817
0.1-0.2	23025
0.2-0.3	611
0.3-0.4	272
0.4-0.5	69
0.5-0.6	20
0.6-0.7	28
0.7-0.8	0
0.8-0.85	2
0.85-0.9	2
0.9-0.95	1
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.9648	High Similarity	NPC485245
0.9315	High Similarity	NPC485243
0.8716	High Similarity	NPC486507
0.8658	High Similarity	NPC486505
0.8411	Intermediate Similarity	NPC477632
0.8105	Intermediate Similarity	NPC485115
0.7898	Intermediate Similarity	NPC484365
0.7848	Intermediate Similarity	NPC484964
0.7643	Intermediate Similarity	NPC484963
0.755	Intermediate Similarity	NPC485114
0.7547	Intermediate Similarity	NPC484078
0.716	Intermediate Similarity	NPC486515
0.7107	Intermediate Similarity	NPC481408
0.7105	Intermediate Similarity	NPC485116
0.7056	Intermediate Similarity	NPC479083
0.6978	Remote Similarity	NPC479082
0.6977	Remote Similarity	NPC486506
0.6977	Remote Similarity	NPC485247
0.6977	Remote Similarity	NPC486514
0.6964	Remote Similarity	NPC485125
0.6959	Remote Similarity	NPC477635
0.689	Remote Similarity	NPC484364
0.6875	Remote Similarity	NPC485244
0.6848	Remote Similarity	NPC482981
0.6824	Remote Similarity	NPC486503
0.6758	Remote Similarity	NPC486517
0.6726	Remote Similarity	NPC486508
0.6647	Remote Similarity	NPC489217
0.6629	Remote Similarity	NPC329855
0.6622	Remote Similarity	NPC485124
0.6536	Remote Similarity	NPC489216
0.6484	Remote Similarity	NPC329843
0.6465	Remote Similarity	NPC480595
0.6461	Remote Similarity	NPC329847
0.6364	Remote Similarity	NPC484362
0.6343	Remote Similarity	NPC484363
0.6319	Remote Similarity	NPC489215
0.6303	Remote Similarity	NPC485113
0.6162	Remote Similarity	NPC477634
0.6145	Remote Similarity	NPC329295
0.6118	Remote Similarity	NPC486513
0.6108	Remote Similarity	NPC477633
0.6021	Remote Similarity	NPC489512
0.5924	Remote Similarity	NPC480440
0.5907	Remote Similarity	NPC486504
0.5882	Remote Similarity	NPC481409
0.5742	Remote Similarity	NPC489549
0.573	Remote Similarity	NPC484965
0.5631	Remote Similarity	NPC480594
0.5617	Remote Similarity	NPC484875
0.5545	Remote Similarity	NPC480596
0.5479	Remote Similarity	NPC489511
0.5434	Remote Similarity	NPC485242
0.5419	Remote Similarity	NPC320968
0.5291	Remote Similarity	NPC479131
0.5231	Remote Similarity	NPC479128
0.5205	Remote Similarity	NPC482856
0.516	Remote Similarity	NPC479141
0.5125	Remote Similarity	NPC484877
0.5064	Remote Similarity	NPC479144
0.5056	Remote Similarity	NPC482857
0.5033	Remote Similarity	NPC296968
0.5027	Remote Similarity	NPC479121

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC485246 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4586
0.1-0.2	4428
0.2-0.3	110
0.3-0.4	25
0.4-0.5	1
0.5-0.6	0
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data