Showing NP-Card for epibreynin H (NP0032956)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:38:02 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:02:27 UTC | |||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032956 | |||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | epibreynin H | |||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||
| Description | epibreynin H is found in Breynia fruticosa. epibreynin H was first documented in 2007 (Meng, D., et al.). | |||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032956 (epibreynin H)
Mrv1652306202101383D
144152 0 0 0 0 999 V2000
-3.6292 1.9509 4.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 1.9936 4.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 2.4829 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.6757 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 3.1797 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 3.3293 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 2.6261 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 4.3593 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4777 4.6685 -1.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3343 3.7447 -2.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7545 4.2131 -3.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6320 5.5875 -3.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 6.4411 -2.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5218 6.1490 -1.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8430 6.5402 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 3.4547 -4.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 2.9149 -5.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6649 1.3955 -5.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2460 0.5158 -3.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4622 1.0760 -3.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0373 2.3655 -3.7914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9895 2.9157 -2.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 3.4029 -4.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5950 4.5877 -4.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 3.8144 -2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 3.8519 -1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.8936 -4.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8541 -1.8809 -3.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.3296 -2.6729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6055 -3.2349 -3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -3.7384 -2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4751 -4.6500 -2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 -4.4852 -1.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3684 -4.9106 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -3.5579 -0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6597 -4.2755 0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -3.0171 -1.6877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6781 -2.0587 -1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -2.6458 -0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3958 -2.5169 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 -3.1923 -1.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3857 -3.1336 -3.3360 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6942 -3.9349 -4.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 -2.5383 -0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7006 -3.2840 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 -2.4913 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3308 -1.6377 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 -2.2757 2.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6015 -2.1405 1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -0.9658 1.9178 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4845 -0.7810 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7979 -1.1069 3.3761 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2006 0.1770 3.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -1.7021 4.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9781 -3.0817 4.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 -1.6432 3.6159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3651 -2.3061 4.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -1.9000 0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5252 -2.0588 1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -0.9907 1.6520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6523 -1.5432 2.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 -2.1218 3.3713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0287 -2.6890 3.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 -1.0817 4.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2005 -1.6619 5.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 -0.4993 4.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3990 0.5769 5.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 0.0337 2.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5671 1.2718 2.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -0.9560 -6.0074 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2836 0.7048 -6.6943 S 0 3 2 0 0 3 0 0 0 0 0 0
3.9158 0.9771 -6.7463 O 0 5 0 0 0 1 0 0 0 0 0 0
-4.1917 3.4993 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 3.2987 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 2.7796 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 2.5414 2.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 2.9320 5.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 1.6674 5.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 1.1887 4.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 2.4405 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 4.5321 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 2.7137 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 3.6931 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 6.3330 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 7.4746 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 6.7691 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 7.5962 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 5.9503 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 6.4069 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 3.3369 -6.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 1.1864 -5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 0.4160 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 1.2381 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 0.3412 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 2.1528 -4.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 3.1303 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 4.6822 -4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -1.1067 -4.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -1.4675 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -2.8985 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1675 -5.0398 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -5.4941 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -4.1043 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -5.3820 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -5.2199 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -2.7295 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -3.5877 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -3.8321 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -3.7049 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 -4.2494 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 -3.5194 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -2.1072 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 -3.8262 -5.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -1.5163 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 -2.8246 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -3.4977 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 -3.3476 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 -0.0946 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 -0.6871 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1477 -1.6528 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0681 0.1111 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 -1.7567 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6918 0.0268 4.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -1.1838 5.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7996 -3.1112 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -0.6029 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -3.1265 4.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -0.8310 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -0.4631 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -2.9626 3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 -3.4091 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -3.1929 4.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -1.8970 3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -0.2750 4.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 -1.0227 6.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -1.2588 4.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 1.3346 4.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2111 0.2831 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 1.7396 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -1.6960 -6.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 -1.1930 -6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 3.8876 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3501 3.5273 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.9360 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
20 19 1 0 0 0 0
40 39 1 0 0 0 0
20 21 1 0 0 0 0
18 17 1 0 0 0 0
23 21 1 0 0 0 0
23 17 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
58 59 1 0 0 0 0
11 25 1 0 0 0 0
25 23 1 0 0 0 0
18 19 1 0 0 0 0
52 53 1 0 0 0 0
42 43 1 0 0 0 0
54 55 1 0 0 0 0
19 27 1 0 0 0 0
27 70 1 0 0 0 0
71 18 1 0 0 0 0
27 28 1 0 0 0 0
56 54 1 0 0 0 0
19 92 1 1 0 0 0
54 52 1 0 0 0 0
18 91 1 6 0 0 0
52 50 1 0 0 0 0
21 22 1 0 0 0 0
50 49 1 0 0 0 0
9 8 1 0 0 0 0
49 48 1 0 0 0 0
23 24 1 6 0 0 0
48 56 1 0 0 0 0
17 90 1 6 0 0 0
8 6 1 0 0 0 0
48 47 1 0 0 0 0
6 5 1 0 0 0 0
29 37 1 0 0 0 0
6 7 2 0 0 0 0
37 35 1 0 0 0 0
5 4 1 0 0 0 0
35 33 1 0 0 0 0
4 3 2 0 0 0 0
33 31 1 0 0 0 0
3 75 1 0 0 0 0
31 30 1 0 0 0 0
75 74 2 0 0 0 0
30 29 1 0 0 0 0
74 73 1 0 0 0 0
73 5 2 0 0 0 0
14 15 1 0 0 0 0
33 34 1 0 0 0 0
75 76 1 0 0 0 0
35 36 1 0 0 0 0
25 26 2 0 0 0 0
37 38 1 0 0 0 0
11 16 1 6 0 0 0
17 16 1 0 0 0 0
71 72 1 1 0 0 0
11 12 1 0 0 0 0
3 2 1 0 0 0 0
50 51 1 0 0 0 0
2 1 1 0 0 0 0
39 58 1 0 0 0 0
58 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
11 10 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 9 1 0 0 0 0
9 10 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
60 68 1 0 0 0 0
60 59 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
71 70 1 0 0 0 0
56 57 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
68 69 1 0 0 0 0
57127 1 0 0 0 0
56126 1 6 0 0 0
50118 1 1 0 0 0
51119 1 0 0 0 0
51120 1 0 0 0 0
51121 1 0 0 0 0
48117 1 1 0 0 0
52122 1 6 0 0 0
53123 1 0 0 0 0
54124 1 1 0 0 0
55125 1 0 0 0 0
39109 1 1 0 0 0
44114 1 6 0 0 0
45115 1 0 0 0 0
46116 1 1 0 0 0
58128 1 6 0 0 0
42111 1 0 0 0 0
42112 1 0 0 0 0
41110 1 1 0 0 0
43113 1 0 0 0 0
29 99 1 1 0 0 0
33104 1 6 0 0 0
34105 1 0 0 0 0
35106 1 1 0 0 0
36107 1 0 0 0 0
37108 1 6 0 0 0
32101 1 0 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
31100 1 1 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
14 86 1 1 0 0 0
9 81 1 1 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
21 95 1 6 0 0 0
27 98 1 6 0 0 0
70140 1 0 0 0 0
70141 1 0 0 0 0
22 96 1 0 0 0 0
24 97 1 0 0 0 0
4 80 1 0 0 0 0
74143 1 0 0 0 0
73142 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
76144 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
69139 1 0 0 0 0
68138 1 6 0 0 0
62130 1 6 0 0 0
63131 1 0 0 0 0
63132 1 0 0 0 0
63133 1 0 0 0 0
60129 1 6 0 0 0
64134 1 1 0 0 0
65135 1 0 0 0 0
66136 1 6 0 0 0
67137 1 0 0 0 0
M CHG 2 71 1 72 -1
M END
3D MOL for NP0032956 (epibreynin H)
RDKit 3D
144152 0 0 0 0 0 0 0 0999 V2000
-3.6292 1.9509 4.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 1.9936 4.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 2.4829 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.6757 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 3.1797 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 3.3293 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 2.6261 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 4.3593 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4777 4.6685 -1.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3343 3.7447 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 4.2131 -3.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6320 5.5875 -3.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 6.4411 -2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 6.1490 -1.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8430 6.5402 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 3.4547 -4.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 2.9149 -5.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6649 1.3955 -5.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2460 0.5158 -3.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4622 1.0760 -3.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 2.3655 -3.7914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9895 2.9157 -2.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 3.4029 -4.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5950 4.5877 -4.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 3.8144 -2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 3.8519 -1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.8936 -4.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8541 -1.8809 -3.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.3296 -2.6729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6055 -3.2349 -3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -3.7384 -2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4751 -4.6500 -2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 -4.4852 -1.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3684 -4.9106 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -3.5579 -0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6597 -4.2755 0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -3.0171 -1.6877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6781 -2.0587 -1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -2.6458 -0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3958 -2.5169 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 -3.1923 -1.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3857 -3.1336 -3.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -3.9349 -4.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 -2.5383 -0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7006 -3.2840 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 -2.4913 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3308 -1.6377 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 -2.2757 2.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6015 -2.1405 1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -0.9658 1.9178 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4845 -0.7810 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7979 -1.1069 3.3761 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2006 0.1770 3.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -1.7021 4.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9781 -3.0817 4.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 -1.6432 3.6159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3651 -2.3061 4.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -1.9000 0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5252 -2.0588 1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -0.9907 1.6520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6523 -1.5432 2.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 -2.1218 3.3713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0287 -2.6890 3.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 -1.0817 4.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2005 -1.6619 5.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 -0.4993 4.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3990 0.5769 5.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 0.0337 2.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5671 1.2718 2.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -0.9560 -6.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 0.7048 -6.6943 S 0 0 0 0 0 3 0 0 0 0 0 0
3.9158 0.9771 -6.7463 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.1917 3.4993 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 3.2987 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 2.7796 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 2.5414 2.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 2.9320 5.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 1.6674 5.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 1.1887 4.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 2.4405 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 4.5321 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 2.7137 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 3.6931 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 6.3330 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 7.4746 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 6.7691 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 7.5962 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 5.9503 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 6.4069 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 3.3369 -6.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 1.1864 -5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 0.4160 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 1.2381 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 0.3412 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 2.1528 -4.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 3.1303 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 4.6822 -4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -1.1067 -4.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -1.4675 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -2.8985 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1675 -5.0398 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -5.4941 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -4.1043 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -5.3820 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -5.2199 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -2.7295 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -3.5877 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -3.8321 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -3.7049 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 -4.2494 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 -3.5194 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -2.1072 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 -3.8262 -5.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -1.5163 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 -2.8246 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -3.4977 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 -3.3476 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 -0.0946 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 -0.6871 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1477 -1.6528 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0681 0.1111 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 -1.7567 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6918 0.0268 4.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -1.1838 5.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7996 -3.1112 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -0.6029 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -3.1265 4.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -0.8310 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -0.4631 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -2.9626 3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 -3.4091 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -3.1929 4.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -1.8970 3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -0.2750 4.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 -1.0227 6.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -1.2588 4.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 1.3346 4.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2111 0.2831 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 1.7396 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -1.6960 -6.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 -1.1930 -6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 3.8876 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3501 3.5273 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.9360 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
20 19 1 0
40 39 1 0
20 21 1 0
18 17 1 0
23 21 1 0
23 17 1 0
44 45 1 0
46 47 1 0
58 59 1 0
11 25 1 0
25 23 1 0
18 19 1 0
52 53 1 0
42 43 1 0
54 55 1 0
19 27 1 0
27 70 1 0
71 18 1 0
27 28 1 0
56 54 1 0
19 92 1 1
54 52 1 0
18 91 1 6
52 50 1 0
21 22 1 0
50 49 1 0
9 8 1 0
49 48 1 0
23 24 1 6
48 56 1 0
17 90 1 6
8 6 1 0
48 47 1 0
6 5 1 0
29 37 1 0
6 7 2 0
37 35 1 0
5 4 1 0
35 33 1 0
4 3 2 0
33 31 1 0
3 75 1 0
31 30 1 0
75 74 2 0
30 29 1 0
74 73 1 0
73 5 2 0
14 15 1 0
33 34 1 0
75 76 1 0
35 36 1 0
25 26 2 0
37 38 1 0
11 16 1 6
17 16 1 0
71 72 1 1
11 12 1 0
3 2 1 0
50 51 1 0
2 1 1 0
39 58 1 0
58 46 1 0
46 44 1 0
44 41 1 0
41 40 1 0
11 10 1 0
12 13 1 0
13 14 1 0
14 9 1 0
9 10 1 0
68 66 1 0
66 64 1 0
64 62 1 0
62 61 1 0
61 60 1 0
60 68 1 0
60 59 1 0
62 63 1 0
64 65 1 0
66 67 1 0
71 70 1 0
56 57 1 0
41 42 1 0
39 38 1 0
31 32 1 0
29 28 1 0
68 69 1 0
57127 1 0
56126 1 6
50118 1 1
51119 1 0
51120 1 0
51121 1 0
48117 1 1
52122 1 6
53123 1 0
54124 1 1
55125 1 0
39109 1 1
44114 1 6
45115 1 0
46116 1 1
58128 1 6
42111 1 0
42112 1 0
41110 1 1
43113 1 0
29 99 1 1
33104 1 6
34105 1 0
35106 1 1
36107 1 0
37108 1 6
32101 1 0
32102 1 0
32103 1 0
31100 1 1
13 84 1 0
13 85 1 0
14 86 1 1
9 81 1 1
10 82 1 0
10 83 1 0
20 93 1 0
20 94 1 0
21 95 1 6
27 98 1 6
70140 1 0
70141 1 0
22 96 1 0
24 97 1 0
4 80 1 0
74143 1 0
73142 1 0
15 87 1 0
15 88 1 0
15 89 1 0
76144 1 0
1 77 1 0
1 78 1 0
1 79 1 0
69139 1 0
68138 1 6
62130 1 6
63131 1 0
63132 1 0
63133 1 0
60129 1 6
64134 1 1
65135 1 0
66136 1 6
67137 1 0
M CHG 2 71 1 72 -1
M END
3D SDF for NP0032956 (epibreynin H)
Mrv1652306202101383D
144152 0 0 0 0 999 V2000
-3.6292 1.9509 4.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 1.9936 4.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 2.4829 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.6757 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 3.1797 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 3.3293 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 2.6261 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 4.3593 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4777 4.6685 -1.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3343 3.7447 -2.3935 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7545 4.2131 -3.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6320 5.5875 -3.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 6.4411 -2.5261 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5218 6.1490 -1.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8430 6.5402 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 3.4547 -4.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 2.9149 -5.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6649 1.3955 -5.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2460 0.5158 -3.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4622 1.0760 -3.2300 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0373 2.3655 -3.7914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9895 2.9157 -2.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 3.4029 -4.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5950 4.5877 -4.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 3.8144 -2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 3.8519 -1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.8936 -4.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8541 -1.8809 -3.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.3296 -2.6729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6055 -3.2349 -3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -3.7384 -2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4751 -4.6500 -2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 -4.4852 -1.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3684 -4.9106 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -3.5579 -0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6597 -4.2755 0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -3.0171 -1.6877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6781 -2.0587 -1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -2.6458 -0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3958 -2.5169 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 -3.1923 -1.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3857 -3.1336 -3.3360 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6942 -3.9349 -4.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 -2.5383 -0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7006 -3.2840 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 -2.4913 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3308 -1.6377 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 -2.2757 2.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6015 -2.1405 1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -0.9658 1.9178 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4845 -0.7810 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7979 -1.1069 3.3761 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2006 0.1770 3.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -1.7021 4.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9781 -3.0817 4.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 -1.6432 3.6159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3651 -2.3061 4.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -1.9000 0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5252 -2.0588 1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -0.9907 1.6520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6523 -1.5432 2.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 -2.1218 3.3713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0287 -2.6890 3.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 -1.0817 4.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2005 -1.6619 5.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 -0.4993 4.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3990 0.5769 5.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 0.0337 2.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5671 1.2718 2.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -0.9560 -6.0074 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2836 0.7048 -6.6943 S 0 3 2 0 0 3 0 0 0 0 0 0
3.9158 0.9771 -6.7463 O 0 5 0 0 0 1 0 0 0 0 0 0
-4.1917 3.4993 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 3.2987 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 2.7796 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 2.5414 2.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 2.9320 5.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 1.6674 5.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 1.1887 4.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 2.4405 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 4.5321 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 2.7137 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 3.6931 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 6.3330 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 7.4746 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 6.7691 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 7.5962 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 5.9503 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 6.4069 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 3.3369 -6.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 1.1864 -5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 0.4160 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 1.2381 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 0.3412 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 2.1528 -4.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 3.1303 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 4.6822 -4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -1.1067 -4.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -1.4675 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -2.8985 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1675 -5.0398 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -5.4941 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -4.1043 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -5.3820 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -5.2199 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -2.7295 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -3.5877 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -3.8321 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -3.7049 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 -4.2494 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 -3.5194 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -2.1072 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 -3.8262 -5.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -1.5163 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 -2.8246 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -3.4977 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 -3.3476 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 -0.0946 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 -0.6871 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1477 -1.6528 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0681 0.1111 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 -1.7567 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6918 0.0268 4.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -1.1838 5.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7996 -3.1112 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -0.6029 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -3.1265 4.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -0.8310 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -0.4631 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -2.9626 3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 -3.4091 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -3.1929 4.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -1.8970 3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -0.2750 4.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 -1.0227 6.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -1.2588 4.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 1.3346 4.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2111 0.2831 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 1.7396 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -1.6960 -6.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 -1.1930 -6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 3.8876 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3501 3.5273 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.9360 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
20 19 1 0 0 0 0
40 39 1 0 0 0 0
20 21 1 0 0 0 0
18 17 1 0 0 0 0
23 21 1 0 0 0 0
23 17 1 0 0 0 0
44 45 1 0 0 0 0
46 47 1 0 0 0 0
58 59 1 0 0 0 0
11 25 1 0 0 0 0
25 23 1 0 0 0 0
18 19 1 0 0 0 0
52 53 1 0 0 0 0
42 43 1 0 0 0 0
54 55 1 0 0 0 0
19 27 1 0 0 0 0
27 70 1 0 0 0 0
71 18 1 0 0 0 0
27 28 1 0 0 0 0
56 54 1 0 0 0 0
19 92 1 1 0 0 0
54 52 1 0 0 0 0
18 91 1 6 0 0 0
52 50 1 0 0 0 0
21 22 1 0 0 0 0
50 49 1 0 0 0 0
9 8 1 0 0 0 0
49 48 1 0 0 0 0
23 24 1 6 0 0 0
48 56 1 0 0 0 0
17 90 1 6 0 0 0
8 6 1 0 0 0 0
48 47 1 0 0 0 0
6 5 1 0 0 0 0
29 37 1 0 0 0 0
6 7 2 0 0 0 0
37 35 1 0 0 0 0
5 4 1 0 0 0 0
35 33 1 0 0 0 0
4 3 2 0 0 0 0
33 31 1 0 0 0 0
3 75 1 0 0 0 0
31 30 1 0 0 0 0
75 74 2 0 0 0 0
30 29 1 0 0 0 0
74 73 1 0 0 0 0
73 5 2 0 0 0 0
14 15 1 0 0 0 0
33 34 1 0 0 0 0
75 76 1 0 0 0 0
35 36 1 0 0 0 0
25 26 2 0 0 0 0
37 38 1 0 0 0 0
11 16 1 6 0 0 0
17 16 1 0 0 0 0
71 72 1 1 0 0 0
11 12 1 0 0 0 0
3 2 1 0 0 0 0
50 51 1 0 0 0 0
2 1 1 0 0 0 0
39 58 1 0 0 0 0
58 46 1 0 0 0 0
46 44 1 0 0 0 0
44 41 1 0 0 0 0
41 40 1 0 0 0 0
11 10 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 9 1 0 0 0 0
9 10 1 0 0 0 0
68 66 1 0 0 0 0
66 64 1 0 0 0 0
64 62 1 0 0 0 0
62 61 1 0 0 0 0
61 60 1 0 0 0 0
60 68 1 0 0 0 0
60 59 1 0 0 0 0
62 63 1 0 0 0 0
64 65 1 0 0 0 0
66 67 1 0 0 0 0
71 70 1 0 0 0 0
56 57 1 0 0 0 0
41 42 1 0 0 0 0
39 38 1 0 0 0 0
31 32 1 0 0 0 0
29 28 1 0 0 0 0
68 69 1 0 0 0 0
57127 1 0 0 0 0
56126 1 6 0 0 0
50118 1 1 0 0 0
51119 1 0 0 0 0
51120 1 0 0 0 0
51121 1 0 0 0 0
48117 1 1 0 0 0
52122 1 6 0 0 0
53123 1 0 0 0 0
54124 1 1 0 0 0
55125 1 0 0 0 0
39109 1 1 0 0 0
44114 1 6 0 0 0
45115 1 0 0 0 0
46116 1 1 0 0 0
58128 1 6 0 0 0
42111 1 0 0 0 0
42112 1 0 0 0 0
41110 1 1 0 0 0
43113 1 0 0 0 0
29 99 1 1 0 0 0
33104 1 6 0 0 0
34105 1 0 0 0 0
35106 1 1 0 0 0
36107 1 0 0 0 0
37108 1 6 0 0 0
32101 1 0 0 0 0
32102 1 0 0 0 0
32103 1 0 0 0 0
31100 1 1 0 0 0
13 84 1 0 0 0 0
13 85 1 0 0 0 0
14 86 1 1 0 0 0
9 81 1 1 0 0 0
10 82 1 0 0 0 0
10 83 1 0 0 0 0
20 93 1 0 0 0 0
20 94 1 0 0 0 0
21 95 1 6 0 0 0
27 98 1 6 0 0 0
70140 1 0 0 0 0
70141 1 0 0 0 0
22 96 1 0 0 0 0
24 97 1 0 0 0 0
4 80 1 0 0 0 0
74143 1 0 0 0 0
73142 1 0 0 0 0
15 87 1 0 0 0 0
15 88 1 0 0 0 0
15 89 1 0 0 0 0
76144 1 0 0 0 0
1 77 1 0 0 0 0
1 78 1 0 0 0 0
1 79 1 0 0 0 0
69139 1 0 0 0 0
68138 1 6 0 0 0
62130 1 6 0 0 0
63131 1 0 0 0 0
63132 1 0 0 0 0
63133 1 0 0 0 0
60129 1 6 0 0 0
64134 1 1 0 0 0
65135 1 0 0 0 0
66136 1 6 0 0 0
67137 1 0 0 0 0
M CHG 2 71 1 72 -1
M END
> <DATABASE_ID>
NP0032956
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2(O[C@]3([H])[C@@]4([H])[S@@+]([O-])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])C([H])([H])[C@]([H])(O[H])[C@]3(O[H])C2=O)OC([H])([H])[C@@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H68O28S/c1-14-12-65-46(10-22(14)69-40(60)18-6-7-20(49)21(8-18)64-5)45(61)47(62)25(50)9-19-24(13-76(63)38(19)39(47)75-46)71-43-36(32(57)28(53)17(4)68-43)73-44-37(74-42-34(59)31(56)27(52)16(3)67-42)35(29(54)23(11-48)70-44)72-41-33(58)30(55)26(51)15(2)66-41/h6-8,14-17,19,22-39,41-44,48-59,62H,9-13H2,1-5H3/t14-,15+,16+,17-,19-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38+,39-,41+,42+,43+,44+,46+,47-,76+/m1/s1
> <INCHI_KEY>
UIPAARDLEGMHCG-WQZXXLIUSA-N
> <FORMULA>
C47H68O28S
> <MOLECULAR_WEIGHT>
1113.09
> <EXACT_MASS>
1112.361782724
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
144
> <JCHEM_AVERAGE_POLARIZABILITY>
107.25037253608043
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(1'S,2S,2'S,4S,5R,6'R,7'S,9'R,10'R,12'S)-10'-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6',7'-dihydroxy-4-(4-hydroxy-3-methoxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-12'-ium-12'-olate
> <ALOGPS_LOGP>
-0.57
> <ALOGPS_LOGS>
-1.71
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
9
> <JCHEM_POLAR_SURFACE_AREA>
424.9600000000001
> <JCHEM_REFRACTIVITY>
244.83080000000007
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.17e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,2'S,4S,5R,6'R,7'S,9'R,10'R,12'S)-10'-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6',7'-dihydroxy-4-(4-hydroxy-3-methoxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-12'-ium-12'-olate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0032956 (epibreynin H)
RDKit 3D
144152 0 0 0 0 0 0 0 0999 V2000
-3.6292 1.9509 4.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 1.9936 4.0649 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4549 2.4829 2.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.6757 2.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 3.1797 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 3.3293 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7403 2.6261 0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7006 4.3593 -0.4857 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4777 4.6685 -1.1847 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3343 3.7447 -2.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7545 4.2131 -3.3534 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6320 5.5875 -3.6666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6591 6.4411 -2.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5218 6.1490 -1.6039 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8430 6.5402 -2.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5929 3.4547 -4.5676 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8598 2.9149 -5.0337 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6649 1.3955 -5.1121 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2460 0.5158 -3.9904 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4622 1.0760 -3.2300 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 2.3655 -3.7914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9895 2.9157 -2.8665 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 3.4029 -4.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5950 4.5877 -4.6164 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1556 3.8144 -2.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5818 3.8519 -1.7653 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5455 -0.8936 -4.5761 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8541 -1.8809 -3.8099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5980 -2.3296 -2.6729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6055 -3.2349 -3.1233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4232 -3.7384 -2.0622 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4751 -4.6500 -2.6842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5714 -4.4852 -1.0270 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3684 -4.9106 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4656 -3.5579 -0.5176 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6597 -4.2755 0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -3.0171 -1.6877 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6781 -2.0587 -1.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6060 -2.6458 -0.9450 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3958 -2.5169 -2.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6561 -3.1923 -1.9860 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3857 -3.1336 -3.3360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6942 -3.9349 -4.2967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4920 -2.5383 -0.8712 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7006 -3.2840 -0.7091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6920 -2.4913 0.4484 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3308 -1.6377 1.4213 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 -2.2757 2.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6015 -2.1405 1.5231 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3134 -0.9658 1.9178 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4845 -0.7810 0.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7979 -1.1069 3.3761 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2006 0.1770 3.8730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -1.7021 4.2812 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9781 -3.0817 4.5881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 -1.6432 3.6159 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3651 -2.3061 4.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2886 -1.9000 0.2164 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5252 -2.0588 1.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3968 -0.9907 1.6520 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6523 -1.5432 2.0609 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6364 -2.1218 3.3713 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0287 -2.6890 3.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 -1.0817 4.4255 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2005 -1.6619 5.7334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 -0.4993 4.0873 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3990 0.5769 5.0113 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1743 0.0337 2.6566 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5671 1.2718 2.6398 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 -0.9560 -6.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 0.7048 -6.6943 S 0 0 0 0 0 3 0 0 0 0 0 0
3.9158 0.9771 -6.7463 O 0 0 0 0 0 1 0 0 0 0 0 0
-4.1917 3.4993 0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4596 3.2987 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5789 2.7796 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8427 2.5414 2.4961 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1532 2.9320 5.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 1.6674 5.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 1.1887 4.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 2.4405 2.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 4.5321 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1487 2.7137 -2.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2957 3.6931 -2.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6134 6.3330 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6151 7.4746 -2.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4353 6.7691 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8246 7.5962 -2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0345 5.9503 -3.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6914 6.4069 -1.6032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9926 3.3369 -6.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 1.1864 -5.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4525 0.4160 -3.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 1.2381 -2.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2728 0.3412 -3.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6178 2.1528 -4.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5170 3.1303 -2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 4.6822 -4.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6221 -1.1067 -4.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 -1.4675 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9485 -2.8985 -1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1675 -5.0398 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0048 -5.4941 -3.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0531 -4.1043 -3.4380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -5.3820 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7275 -5.2199 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9188 -2.7295 0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2490 -3.5877 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1060 -3.8321 -2.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4946 -3.7049 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4652 -4.2494 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4064 -3.5194 -3.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4119 -2.1072 -3.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1585 -3.8262 -5.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -1.5163 -1.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2350 -2.8246 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -3.4977 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 -3.3476 2.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 -0.0946 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 -0.6871 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1477 -1.6528 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0681 0.1111 1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6815 -1.7567 3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6918 0.0268 4.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -1.1838 5.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7996 -3.1112 5.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9986 -0.6029 3.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8053 -3.1265 4.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 -0.8310 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6180 -0.4631 0.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9309 -2.9626 3.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2983 -3.4091 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -3.1929 4.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 -1.8970 3.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9908 -0.2750 4.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 -1.0227 6.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8994 -1.2588 4.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1079 1.3346 4.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2111 0.2831 2.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3118 1.7396 1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -1.6960 -6.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9582 -1.1930 -6.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1034 3.8876 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3501 3.5273 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 1.9360 3.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
20 19 1 0
40 39 1 0
20 21 1 0
18 17 1 0
23 21 1 0
23 17 1 0
44 45 1 0
46 47 1 0
58 59 1 0
11 25 1 0
25 23 1 0
18 19 1 0
52 53 1 0
42 43 1 0
54 55 1 0
19 27 1 0
27 70 1 0
71 18 1 0
27 28 1 0
56 54 1 0
19 92 1 1
54 52 1 0
18 91 1 6
52 50 1 0
21 22 1 0
50 49 1 0
9 8 1 0
49 48 1 0
23 24 1 6
48 56 1 0
17 90 1 6
8 6 1 0
48 47 1 0
6 5 1 0
29 37 1 0
6 7 2 0
37 35 1 0
5 4 1 0
35 33 1 0
4 3 2 0
33 31 1 0
3 75 1 0
31 30 1 0
75 74 2 0
30 29 1 0
74 73 1 0
73 5 2 0
14 15 1 0
33 34 1 0
75 76 1 0
35 36 1 0
25 26 2 0
37 38 1 0
11 16 1 6
17 16 1 0
71 72 1 1
11 12 1 0
3 2 1 0
50 51 1 0
2 1 1 0
39 58 1 0
58 46 1 0
46 44 1 0
44 41 1 0
41 40 1 0
11 10 1 0
12 13 1 0
13 14 1 0
14 9 1 0
9 10 1 0
68 66 1 0
66 64 1 0
64 62 1 0
62 61 1 0
61 60 1 0
60 68 1 0
60 59 1 0
62 63 1 0
64 65 1 0
66 67 1 0
71 70 1 0
56 57 1 0
41 42 1 0
39 38 1 0
31 32 1 0
29 28 1 0
68 69 1 0
57127 1 0
56126 1 6
50118 1 1
51119 1 0
51120 1 0
51121 1 0
48117 1 1
52122 1 6
53123 1 0
54124 1 1
55125 1 0
39109 1 1
44114 1 6
45115 1 0
46116 1 1
58128 1 6
42111 1 0
42112 1 0
41110 1 1
43113 1 0
29 99 1 1
33104 1 6
34105 1 0
35106 1 1
36107 1 0
37108 1 6
32101 1 0
32102 1 0
32103 1 0
31100 1 1
13 84 1 0
13 85 1 0
14 86 1 1
9 81 1 1
10 82 1 0
10 83 1 0
20 93 1 0
20 94 1 0
21 95 1 6
27 98 1 6
70140 1 0
70141 1 0
22 96 1 0
24 97 1 0
4 80 1 0
74143 1 0
73142 1 0
15 87 1 0
15 88 1 0
15 89 1 0
76144 1 0
1 77 1 0
1 78 1 0
1 79 1 0
69139 1 0
68138 1 6
62130 1 6
63131 1 0
63132 1 0
63133 1 0
60129 1 6
64134 1 1
65135 1 0
66136 1 6
67137 1 0
M CHG 2 71 1 72 -1
M END
PDB for NP0032956 (epibreynin H)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -3.629 1.951 4.979 0.00 0.00 C+0 HETATM 2 O UNK 0 -4.722 1.994 4.065 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.455 2.483 2.813 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.185 2.676 2.268 0.00 0.00 C+0 HETATM 5 C UNK 0 -3.053 3.180 0.964 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.692 3.329 0.390 0.00 0.00 C+0 HETATM 7 O UNK 0 -0.740 2.626 0.689 0.00 0.00 O+0 HETATM 8 O UNK 0 -1.701 4.359 -0.486 0.00 0.00 O+0 HETATM 9 C UNK 0 -0.478 4.668 -1.185 0.00 0.00 C+0 HETATM 10 C UNK 0 -0.334 3.745 -2.393 0.00 0.00 C+0 HETATM 11 C UNK 0 0.755 4.213 -3.353 0.00 0.00 C+0 HETATM 12 O UNK 0 0.632 5.588 -3.667 0.00 0.00 O+0 HETATM 13 C UNK 0 0.659 6.441 -2.526 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.522 6.149 -1.604 0.00 0.00 C+0 HETATM 15 C UNK 0 -1.843 6.540 -2.282 0.00 0.00 C+0 HETATM 16 O UNK 0 0.593 3.455 -4.568 0.00 0.00 O+0 HETATM 17 C UNK 0 1.860 2.915 -5.034 0.00 0.00 C+0 HETATM 18 C UNK 0 1.665 1.395 -5.112 0.00 0.00 C+0 HETATM 19 C UNK 0 2.246 0.516 -3.990 0.00 0.00 C+0 HETATM 20 C UNK 0 3.462 1.076 -3.230 0.00 0.00 C+0 HETATM 21 C UNK 0 4.037 2.365 -3.791 0.00 0.00 C+0 HETATM 22 O UNK 0 4.989 2.916 -2.866 0.00 0.00 O+0 HETATM 23 C UNK 0 2.971 3.403 -4.111 0.00 0.00 C+0 HETATM 24 O UNK 0 3.595 4.588 -4.616 0.00 0.00 O+0 HETATM 25 C UNK 0 2.156 3.814 -2.918 0.00 0.00 C+0 HETATM 26 O UNK 0 2.582 3.852 -1.765 0.00 0.00 O+0 HETATM 27 C UNK 0 2.546 -0.894 -4.576 0.00 0.00 C+0 HETATM 28 O UNK 0 1.854 -1.881 -3.810 0.00 0.00 O+0 HETATM 29 C UNK 0 2.598 -2.330 -2.673 0.00 0.00 C+0 HETATM 30 O UNK 0 3.606 -3.235 -3.123 0.00 0.00 O+0 HETATM 31 C UNK 0 4.423 -3.738 -2.062 0.00 0.00 C+0 HETATM 32 C UNK 0 5.475 -4.650 -2.684 0.00 0.00 C+0 HETATM 33 C UNK 0 3.571 -4.485 -1.027 0.00 0.00 C+0 HETATM 34 O UNK 0 4.368 -4.911 0.081 0.00 0.00 O+0 HETATM 35 C UNK 0 2.466 -3.558 -0.518 0.00 0.00 C+0 HETATM 36 O UNK 0 1.660 -4.276 0.431 0.00 0.00 O+0 HETATM 37 C UNK 0 1.630 -3.017 -1.688 0.00 0.00 C+0 HETATM 38 O UNK 0 0.678 -2.059 -1.182 0.00 0.00 O+0 HETATM 39 C UNK 0 -0.606 -2.646 -0.945 0.00 0.00 C+0 HETATM 40 O UNK 0 -1.396 -2.517 -2.121 0.00 0.00 O+0 HETATM 41 C UNK 0 -2.656 -3.192 -1.986 0.00 0.00 C+0 HETATM 42 C UNK 0 -3.386 -3.134 -3.336 0.00 0.00 C+0 HETATM 43 O UNK 0 -2.694 -3.935 -4.297 0.00 0.00 O+0 HETATM 44 C UNK 0 -3.492 -2.538 -0.871 0.00 0.00 C+0 HETATM 45 O UNK 0 -4.701 -3.284 -0.709 0.00 0.00 O+0 HETATM 46 C UNK 0 -2.692 -2.491 0.448 0.00 0.00 C+0 HETATM 47 O UNK 0 -3.331 -1.638 1.421 0.00 0.00 O+0 HETATM 48 C UNK 0 -4.348 -2.276 2.203 0.00 0.00 C+0 HETATM 49 O UNK 0 -5.601 -2.140 1.523 0.00 0.00 O+0 HETATM 50 C UNK 0 -6.313 -0.966 1.918 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.484 -0.781 0.960 0.00 0.00 C+0 HETATM 52 C UNK 0 -6.798 -1.107 3.376 0.00 0.00 C+0 HETATM 53 O UNK 0 -7.201 0.177 3.873 0.00 0.00 O+0 HETATM 54 C UNK 0 -5.702 -1.702 4.281 0.00 0.00 C+0 HETATM 55 O UNK 0 -5.978 -3.082 4.588 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.327 -1.643 3.616 0.00 0.00 C+0 HETATM 57 O UNK 0 -3.365 -2.306 4.455 0.00 0.00 O+0 HETATM 58 C UNK 0 -1.289 -1.900 0.216 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.525 -2.059 1.433 0.00 0.00 O+0 HETATM 60 C UNK 0 0.397 -0.991 1.652 0.00 0.00 C+0 HETATM 61 O UNK 0 1.652 -1.543 2.061 0.00 0.00 O+0 HETATM 62 C UNK 0 1.636 -2.122 3.371 0.00 0.00 C+0 HETATM 63 C UNK 0 3.029 -2.689 3.631 0.00 0.00 C+0 HETATM 64 C UNK 0 1.248 -1.082 4.426 0.00 0.00 C+0 HETATM 65 O UNK 0 1.200 -1.662 5.733 0.00 0.00 O+0 HETATM 66 C UNK 0 -0.127 -0.499 4.087 0.00 0.00 C+0 HETATM 67 O UNK 0 -0.399 0.577 5.011 0.00 0.00 O+0 HETATM 68 C UNK 0 -0.174 0.034 2.657 0.00 0.00 C+0 HETATM 69 O UNK 0 0.567 1.272 2.640 0.00 0.00 O+0 HETATM 70 C UNK 0 2.027 -0.956 -6.007 0.00 0.00 C+0 HETATM 71 S UNK 0 2.284 0.705 -6.694 0.00 0.00 S+1 HETATM 72 O UNK 0 3.916 0.977 -6.746 0.00 0.00 O-1 HETATM 73 C UNK 0 -4.192 3.499 0.210 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.460 3.299 0.748 0.00 0.00 C+0 HETATM 75 C UNK 0 -5.579 2.780 2.032 0.00 0.00 C+0 HETATM 76 O UNK 0 -6.843 2.541 2.496 0.00 0.00 O+0 HETATM 77 H UNK 0 -3.153 2.932 5.079 0.00 0.00 H+0 HETATM 78 H UNK 0 -4.025 1.667 5.958 0.00 0.00 H+0 HETATM 79 H UNK 0 -2.907 1.189 4.678 0.00 0.00 H+0 HETATM 80 H UNK 0 -2.287 2.441 2.831 0.00 0.00 H+0 HETATM 81 H UNK 0 0.372 4.532 -0.504 0.00 0.00 H+0 HETATM 82 H UNK 0 -0.149 2.714 -2.065 0.00 0.00 H+0 HETATM 83 H UNK 0 -1.296 3.693 -2.923 0.00 0.00 H+0 HETATM 84 H UNK 0 1.613 6.333 -1.999 0.00 0.00 H+0 HETATM 85 H UNK 0 0.615 7.475 -2.887 0.00 0.00 H+0 HETATM 86 H UNK 0 -0.435 6.769 -0.703 0.00 0.00 H+0 HETATM 87 H UNK 0 -1.825 7.596 -2.573 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.034 5.950 -3.184 0.00 0.00 H+0 HETATM 89 H UNK 0 -2.691 6.407 -1.603 0.00 0.00 H+0 HETATM 90 H UNK 0 1.993 3.337 -6.037 0.00 0.00 H+0 HETATM 91 H UNK 0 0.586 1.186 -5.161 0.00 0.00 H+0 HETATM 92 H UNK 0 1.452 0.416 -3.235 0.00 0.00 H+0 HETATM 93 H UNK 0 3.166 1.238 -2.184 0.00 0.00 H+0 HETATM 94 H UNK 0 4.273 0.341 -3.149 0.00 0.00 H+0 HETATM 95 H UNK 0 4.618 2.153 -4.693 0.00 0.00 H+0 HETATM 96 H UNK 0 4.517 3.130 -2.035 0.00 0.00 H+0 HETATM 97 H UNK 0 4.439 4.682 -4.129 0.00 0.00 H+0 HETATM 98 H UNK 0 3.622 -1.107 -4.598 0.00 0.00 H+0 HETATM 99 H UNK 0 3.062 -1.468 -2.179 0.00 0.00 H+0 HETATM 100 H UNK 0 4.949 -2.898 -1.589 0.00 0.00 H+0 HETATM 101 H UNK 0 6.168 -5.040 -1.932 0.00 0.00 H+0 HETATM 102 H UNK 0 5.005 -5.494 -3.201 0.00 0.00 H+0 HETATM 103 H UNK 0 6.053 -4.104 -3.438 0.00 0.00 H+0 HETATM 104 H UNK 0 3.120 -5.382 -1.470 0.00 0.00 H+0 HETATM 105 H UNK 0 3.728 -5.220 0.753 0.00 0.00 H+0 HETATM 106 H UNK 0 2.919 -2.729 0.042 0.00 0.00 H+0 HETATM 107 H UNK 0 1.249 -3.588 0.996 0.00 0.00 H+0 HETATM 108 H UNK 0 1.106 -3.832 -2.205 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.495 -3.705 -0.680 0.00 0.00 H+0 HETATM 110 H UNK 0 -2.465 -4.249 -1.755 0.00 0.00 H+0 HETATM 111 H UNK 0 -4.406 -3.519 -3.259 0.00 0.00 H+0 HETATM 112 H UNK 0 -3.412 -2.107 -3.717 0.00 0.00 H+0 HETATM 113 H UNK 0 -3.159 -3.826 -5.144 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.771 -1.516 -1.158 0.00 0.00 H+0 HETATM 115 H UNK 0 -5.235 -2.825 -0.026 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.588 -3.498 0.875 0.00 0.00 H+0 HETATM 117 H UNK 0 -4.135 -3.348 2.291 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.660 -0.095 1.802 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.120 -0.687 -0.069 0.00 0.00 H+0 HETATM 120 H UNK 0 -8.148 -1.653 0.977 0.00 0.00 H+0 HETATM 121 H UNK 0 -8.068 0.111 1.204 0.00 0.00 H+0 HETATM 122 H UNK 0 -7.681 -1.757 3.404 0.00 0.00 H+0 HETATM 123 H UNK 0 -7.692 0.027 4.702 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.657 -1.184 5.246 0.00 0.00 H+0 HETATM 125 H UNK 0 -6.800 -3.111 5.111 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.999 -0.603 3.539 0.00 0.00 H+0 HETATM 127 H UNK 0 -3.805 -3.127 4.757 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.397 -0.831 -0.016 0.00 0.00 H+0 HETATM 129 H UNK 0 0.618 -0.463 0.718 0.00 0.00 H+0 HETATM 130 H UNK 0 0.931 -2.963 3.388 0.00 0.00 H+0 HETATM 131 H UNK 0 3.298 -3.409 2.850 0.00 0.00 H+0 HETATM 132 H UNK 0 3.086 -3.193 4.600 0.00 0.00 H+0 HETATM 133 H UNK 0 3.785 -1.897 3.600 0.00 0.00 H+0 HETATM 134 H UNK 0 1.991 -0.275 4.460 0.00 0.00 H+0 HETATM 135 H UNK 0 0.704 -1.023 6.282 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.899 -1.259 4.245 0.00 0.00 H+0 HETATM 137 H UNK 0 0.108 1.335 4.648 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.211 0.283 2.408 0.00 0.00 H+0 HETATM 139 H UNK 0 0.312 1.740 1.811 0.00 0.00 H+0 HETATM 140 H UNK 0 2.563 -1.696 -6.608 0.00 0.00 H+0 HETATM 141 H UNK 0 0.958 -1.193 -6.048 0.00 0.00 H+0 HETATM 142 H UNK 0 -4.103 3.888 -0.802 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.350 3.527 0.170 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.750 1.936 3.265 0.00 0.00 H+0 CONECT 1 2 77 78 79 CONECT 2 3 1 CONECT 3 4 75 2 CONECT 4 5 3 80 CONECT 5 6 4 73 CONECT 6 8 5 7 CONECT 7 6 CONECT 8 9 6 CONECT 9 8 14 10 81 CONECT 10 11 9 82 83 CONECT 11 25 16 12 10 CONECT 12 11 13 CONECT 13 12 14 84 85 CONECT 14 15 13 9 86 CONECT 15 14 87 88 89 CONECT 16 11 17 CONECT 17 18 23 90 16 CONECT 18 17 19 71 91 CONECT 19 20 18 27 92 CONECT 20 19 21 93 94 CONECT 21 20 23 22 95 CONECT 22 21 96 CONECT 23 21 17 25 24 CONECT 24 23 97 CONECT 25 11 23 26 CONECT 26 25 CONECT 27 19 70 28 98 CONECT 28 27 29 CONECT 29 37 30 28 99 CONECT 30 31 29 CONECT 31 33 30 32 100 CONECT 32 31 101 102 103 CONECT 33 35 31 34 104 CONECT 34 33 105 CONECT 35 37 33 36 106 CONECT 36 35 107 CONECT 37 29 35 38 108 CONECT 38 37 39 CONECT 39 40 58 38 109 CONECT 40 39 41 CONECT 41 44 40 42 110 CONECT 42 43 41 111 112 CONECT 43 42 113 CONECT 44 45 46 41 114 CONECT 45 44 115 CONECT 46 47 58 44 116 CONECT 47 46 48 CONECT 48 49 56 47 117 CONECT 49 50 48 CONECT 50 52 49 51 118 CONECT 51 50 119 120 121 CONECT 52 53 54 50 122 CONECT 53 52 123 CONECT 54 55 56 52 124 CONECT 55 54 125 CONECT 56 54 48 57 126 CONECT 57 56 127 CONECT 58 59 39 46 128 CONECT 59 58 60 CONECT 60 61 68 59 129 CONECT 61 62 60 CONECT 62 64 61 63 130 CONECT 63 62 131 132 133 CONECT 64 66 62 65 134 CONECT 65 64 135 CONECT 66 68 64 67 136 CONECT 67 66 137 CONECT 68 66 60 69 138 CONECT 69 68 139 CONECT 70 27 71 140 141 CONECT 71 18 72 70 CONECT 72 71 CONECT 73 74 5 142 CONECT 74 75 73 143 CONECT 75 3 74 76 CONECT 76 75 144 CONECT 77 1 CONECT 78 1 CONECT 79 1 CONECT 80 4 CONECT 81 9 CONECT 82 10 CONECT 83 10 CONECT 84 13 CONECT 85 13 CONECT 86 14 CONECT 87 15 CONECT 88 15 CONECT 89 15 CONECT 90 17 CONECT 91 18 CONECT 92 19 CONECT 93 20 CONECT 94 20 CONECT 95 21 CONECT 96 22 CONECT 97 24 CONECT 98 27 CONECT 99 29 CONECT 100 31 CONECT 101 32 CONECT 102 32 CONECT 103 32 CONECT 104 33 CONECT 105 34 CONECT 106 35 CONECT 107 36 CONECT 108 37 CONECT 109 39 CONECT 110 41 CONECT 111 42 CONECT 112 42 CONECT 113 43 CONECT 114 44 CONECT 115 45 CONECT 116 46 CONECT 117 48 CONECT 118 50 CONECT 119 51 CONECT 120 51 CONECT 121 51 CONECT 122 52 CONECT 123 53 CONECT 124 54 CONECT 125 55 CONECT 126 56 CONECT 127 57 CONECT 128 58 CONECT 129 60 CONECT 130 62 CONECT 131 63 CONECT 132 63 CONECT 133 63 CONECT 134 64 CONECT 135 65 CONECT 136 66 CONECT 137 67 CONECT 138 68 CONECT 139 69 CONECT 140 70 CONECT 141 70 CONECT 142 73 CONECT 143 74 CONECT 144 76 MASTER 0 0 0 0 0 0 0 0 144 0 304 0 END SMILES for NP0032956 (epibreynin H)[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2(O[C@]3([H])[C@@]4([H])[S@@+]([O-])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])C([H])([H])[C@]([H])(O[H])[C@]3(O[H])C2=O)OC([H])([H])[C@@]1([H])C([H])([H])[H] INCHI for NP0032956 (epibreynin H)InChI=1S/C47H68O28S/c1-14-12-65-46(10-22(14)69-40(60)18-6-7-20(49)21(8-18)64-5)45(61)47(62)25(50)9-19-24(13-76(63)38(19)39(47)75-46)71-43-36(32(57)28(53)17(4)68-43)73-44-37(74-42-34(59)31(56)27(52)16(3)67-42)35(29(54)23(11-48)70-44)72-41-33(58)30(55)26(51)15(2)66-41/h6-8,14-17,19,22-39,41-44,48-59,62H,9-13H2,1-5H3/t14-,15+,16+,17-,19-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38+,39-,41+,42+,43+,44+,46+,47-,76+/m1/s1 3D Structure for NP0032956 (epibreynin H) | |||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C47H68O28S | |||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1113.0900 Da | |||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1112.36178 Da | |||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (1'S,2S,2'S,4S,5R,6'R,7'S,9'R,10'R,12'S)-10'-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6',7'-dihydroxy-4-(4-hydroxy-3-methoxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-12'-ium-12'-olate | |||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (1'S,2S,2'S,4S,5R,6'R,7'S,9'R,10'R,12'S)-10'-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3,4-bis({[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy})oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6',7'-dihydroxy-4-(4-hydroxy-3-methoxybenzoyloxy)-5-methyl-5'-oxo-3'-oxa-12'-thiaspiro[oxane-2,4'-tricyclo[7.3.0.0^{2,6}]dodecan]-12'-ium-12'-olate | |||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C(=O)O[C@@]1([H])C([H])([H])[C@@]2(O[C@]3([H])[C@@]4([H])[S@@+]([O-])C([H])([H])[C@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]6([H])O[H])[C@@]5([H])O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]5([H])O[H])[C@@]4([H])C([H])([H])[C@]([H])(O[H])[C@]3(O[H])C2=O)OC([H])([H])[C@@]1([H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H68O28S/c1-14-12-65-46(10-22(14)69-40(60)18-6-7-20(49)21(8-18)64-5)45(61)47(62)25(50)9-19-24(13-76(63)38(19)39(47)75-46)71-43-36(32(57)28(53)17(4)68-43)73-44-37(74-42-34(59)31(56)27(52)16(3)67-42)35(29(54)23(11-48)70-44)72-41-33(58)30(55)26(51)15(2)66-41/h6-8,14-17,19,22-39,41-44,48-59,62H,9-13H2,1-5H3/t14-,15+,16+,17-,19-,22+,23-,24+,25+,26+,27+,28-,29-,30-,31-,32+,33-,34-,35+,36-,37-,38+,39-,41+,42+,43+,44+,46+,47-,76+/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UIPAARDLEGMHCG-WQZXXLIUSA-N | |||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||
| ||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
| |||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
| |||||||||||||||||||||||||||||||||||||||||||||
| Predicted Properties |
| |||||||||||||||||||||||||||||||||||||||||||||
| External Links | ||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||
| General References |
| |||||||||||||||||||||||||||||||||||||||||||||
