Showing NP-Card for Scutionin alphaB (NP0025354)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 17:29:51 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:50:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0025354 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Scutionin alphaB | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Scutionin alphaB is found in Maytenus. Scutionin alphaB was first documented in 2001 (Gonzalez, A. G., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0025354 (Scutionin alphaB)
Mrv1652306192119293D
148158 0 0 0 0 999 V2000
-6.6146 1.8397 4.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9740 1.8359 3.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0133 2.6596 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6265 3.3251 4.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3700 2.5946 1.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4612 1.5083 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9495 3.9466 1.2195 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0740 4.6654 0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5639 4.7000 0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4389 5.5079 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 5.5166 -0.5485 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3372 5.2644 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7580 3.8972 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1861 4.1335 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 3.4471 -1.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4519 4.4510 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 4.1124 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 2.7583 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 1.7070 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 0.4084 -2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 0.1501 -3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 1.1746 -4.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.4952 -3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 3.5965 -4.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 0.9480 -5.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -0.4477 -5.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7899 -0.4487 -6.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 -0.9678 -4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 -0.1476 -3.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 -0.6225 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2842 -1.9123 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 -2.3967 -1.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6427 -2.6562 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -1.3252 -0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5984 -1.7578 0.6955 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4101 -3.1644 1.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8446 -3.6585 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 -3.0075 2.6450 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4095 -4.3162 3.3967 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7366 -5.4144 2.5574 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9705 -6.7595 3.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 -5.3032 2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -6.1144 1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7236 -4.2270 3.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 -4.1030 3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 -5.5214 1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7503 -4.2209 0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7015 -3.6691 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3434 -3.3332 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 -4.7522 -1.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4009 -4.3002 -2.8413 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6947 -2.9472 -3.5498 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6832 -3.1849 -4.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -2.4221 -4.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -3.2558 -4.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -2.7714 -5.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 -3.5798 -6.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -1.2863 -5.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0265 -0.9705 -6.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -1.1499 -4.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 2.0126 -0.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1152 1.8842 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 0.9957 -0.8942 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2911 1.4202 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9107 2.8073 -0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5614 2.6214 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0254 3.2255 0.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1772 2.1786 0.8150 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3117 2.8432 5.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 1.1653 5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4443 1.4730 5.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0891 0.5389 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3322 1.7642 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8051 1.3798 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1279 4.6299 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9361 3.7989 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4579 5.6858 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2085 4.1748 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0920 6.3891 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4305 5.8906 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7089 4.9196 2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 5.3698 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 6.5918 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 6.0868 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 5.3848 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 3.2254 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 4.8175 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1898 4.5860 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 3.4108 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 5.4619 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 4.8377 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 -0.4253 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9957 4.4740 -4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 3.8763 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 3.3066 -5.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 0.0100 -7.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 0.1560 -6.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -1.4545 -7.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 0.9331 -3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 0.1488 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9631 -1.7664 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6120 -3.4842 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4556 -2.9079 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 -1.0262 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 -0.4104 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5913 -1.6826 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6252 -0.9943 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3282 -2.9759 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8504 -4.6571 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 -3.7100 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6613 -2.5177 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -2.3282 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 -4.1116 4.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3824 -4.6702 3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -7.6016 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0391 -6.9639 3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -6.7526 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -4.9685 3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 -3.9865 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 -3.2062 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 -6.1550 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2743 -6.1035 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5719 -4.5726 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 -2.7681 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 -4.2430 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -2.7316 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 -5.0795 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -5.6555 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 -5.1055 -3.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 -4.2624 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1537 -2.2517 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 -3.8925 -4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 -3.6200 -5.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 -4.3350 -4.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -1.7798 -6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 2.6919 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 0.9447 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 1.8592 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 0.8046 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 0.0246 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 1.3979 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 0.6361 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 1.6784 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 3.4017 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 2.5791 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 3.1837 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5675 1.9750 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7733 1.2227 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
26 28 1 0 0 0 0
54 52 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 31 2 0 0 0 0
52 31 1 0 0 0 0
5 68 1 0 0 0 0
65 64 1 0 0 0 0
13 15 1 0 0 0 0
61 63 1 0 0 0 0
52 51 1 0 0 0 0
31 32 1 0 0 0 0
48 50 1 0 0 0 0
50 51 1 0 0 0 0
48 32 1 0 0 0 0
63 64 1 0 0 0 0
61 15 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
48 47 1 0 0 0 0
32 34 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
47 36 1 0 0 0 0
67 68 1 0 0 0 0
67 9 1 0 0 0 0
61 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
47 46 1 0 0 0 0
36 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 46 1 0 0 0 0
19 18 2 0 0 0 0
56 57 2 0 0 0 0
54 55 2 0 0 0 0
58 59 1 6 0 0 0
55 56 1 0 0 0 0
26 27 1 6 0 0 0
5 7 1 0 0 0 0
52 53 1 6 0 0 0
32 33 1 6 0 0 0
67 65 1 0 0 0 0
36 37 1 1 0 0 0
9 11 1 0 0 0 0
48 49 1 1 0 0 0
19 20 1 0 0 0 0
40 42 1 6 0 0 0
18 23 1 0 0 0 0
40 41 1 0 0 0 0
23 22 2 0 0 0 0
42 44 1 0 0 0 0
22 21 1 0 0 0 0
42 43 2 0 0 0 0
21 20 2 0 0 0 0
44 45 1 0 0 0 0
11 12 1 0 0 0 0
23 24 1 0 0 0 0
21 60 1 0 0 0 0
9 10 1 1 0 0 0
12 13 1 0 0 0 0
5 3 1 1 0 0 0
22 25 1 0 0 0 0
13 14 1 1 0 0 0
61 62 1 1 0 0 0
5 6 1 0 0 0 0
54 28 1 0 0 0 0
65 66 1 6 0 0 0
65 13 1 0 0 0 0
3 2 1 0 0 0 0
58 26 1 0 0 0 0
3 4 2 0 0 0 0
58 56 1 0 0 0 0
2 1 1 0 0 0 0
58 60 1 0 0 0 0
26 25 1 0 0 0 0
55134 1 0 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
8 77 1 0 0 0 0
8 78 1 0 0 0 0
68147 1 0 0 0 0
68148 1 0 0 0 0
67146 1 1 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
64141 1 0 0 0 0
64142 1 0 0 0 0
15 89 1 6 0 0 0
16 90 1 0 0 0 0
17 91 1 0 0 0 0
20 92 1 0 0 0 0
29 99 1 0 0 0 0
30100 1 0 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
47123 1 6 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
59135 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
33101 1 0 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
37110 1 0 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
10 79 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
14 86 1 0 0 0 0
14 87 1 0 0 0 0
14 88 1 0 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
6 72 1 0 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
66145 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
M END
3D MOL for NP0025354 (Scutionin alphaB)
RDKit 3D
148158 0 0 0 0 0 0 0 0999 V2000
-6.6146 1.8397 4.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9740 1.8359 3.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0133 2.6596 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6265 3.3251 4.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3700 2.5946 1.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4612 1.5083 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9495 3.9466 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0740 4.6654 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 4.7000 0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4389 5.5079 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 5.5166 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 5.2644 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 3.8972 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1861 4.1335 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 3.4471 -1.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4519 4.4510 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 4.1124 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 2.7583 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 1.7070 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 0.4084 -2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 0.1501 -3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 1.1746 -4.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.4952 -3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 3.5965 -4.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 0.9480 -5.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -0.4477 -5.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7899 -0.4487 -6.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 -0.9678 -4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 -0.1476 -3.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 -0.6225 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2842 -1.9123 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 -2.3967 -1.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6427 -2.6562 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -1.3252 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 -1.7578 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4101 -3.1644 1.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8446 -3.6585 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 -3.0075 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -4.3162 3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 -5.4144 2.5574 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9705 -6.7595 3.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 -5.3032 2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -6.1144 1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7236 -4.2270 3.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 -4.1030 3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 -5.5214 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 -4.2209 0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7015 -3.6691 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3434 -3.3332 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 -4.7522 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 -4.3002 -2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 -2.9472 -3.5498 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6832 -3.1849 -4.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -2.4221 -4.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -3.2558 -4.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -2.7714 -5.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 -3.5798 -6.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -1.2863 -5.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0265 -0.9705 -6.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -1.1499 -4.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 2.0126 -0.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1152 1.8842 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 0.9957 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 1.4202 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9107 2.8073 -0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5614 2.6214 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0254 3.2255 0.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1772 2.1786 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.4524 4.8377 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.9957 4.4740 -4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 3.8763 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 3.3066 -5.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 0.0100 -7.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 0.1560 -6.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -1.4545 -7.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 0.9331 -3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 0.1488 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9631 -1.7664 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.4556 -2.9079 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 -1.0262 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 -0.4104 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5913 -1.6826 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6252 -0.9943 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3282 -2.9759 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8504 -4.6571 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 -3.7100 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6613 -2.5177 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -2.3282 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 -4.1116 4.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3824 -4.6702 3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -7.6016 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0391 -6.9639 3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -6.7526 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -4.9685 3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 -3.9865 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 -3.2062 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 -6.1550 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2743 -6.1035 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5719 -4.5726 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 -2.7681 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 -4.2430 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -2.7316 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 -5.0795 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4135 -4.2624 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1537 -2.2517 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 -3.8925 -4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 -3.6200 -5.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 -4.3350 -4.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -1.7798 -6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 2.6919 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-6.7733 1.2227 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
26 28 1 0
54 52 1 0
28 29 2 0
29 30 1 0
30 31 2 0
52 31 1 0
5 68 1 0
65 64 1 0
13 15 1 0
61 63 1 0
52 51 1 0
31 32 1 0
48 50 1 0
50 51 1 0
48 32 1 0
63 64 1 0
61 15 1 0
7 8 1 0
8 9 1 0
48 47 1 0
32 34 1 0
34 35 1 0
35 36 1 0
47 36 1 0
67 68 1 0
67 9 1 0
61 19 1 0
15 16 1 0
16 17 2 0
17 18 1 0
47 46 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 46 1 0
19 18 2 0
56 57 2 0
54 55 2 0
58 59 1 6
55 56 1 0
26 27 1 6
5 7 1 0
52 53 1 6
32 33 1 6
67 65 1 0
36 37 1 1
9 11 1 0
48 49 1 1
19 20 1 0
40 42 1 6
18 23 1 0
40 41 1 0
23 22 2 0
42 44 1 0
22 21 1 0
42 43 2 0
21 20 2 0
44 45 1 0
11 12 1 0
23 24 1 0
21 60 1 0
9 10 1 1
12 13 1 0
5 3 1 1
22 25 1 0
13 14 1 1
61 62 1 1
5 6 1 0
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3 2 1 0
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58 56 1 0
2 1 1 0
58 60 1 0
26 25 1 0
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7 75 1 0
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8 77 1 0
8 78 1 0
68147 1 0
68148 1 0
67146 1 1
11 82 1 0
11 83 1 0
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15 89 1 6
16 90 1 0
17 91 1 0
20 92 1 0
29 99 1 0
30100 1 0
50127 1 0
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51129 1 0
51130 1 0
34104 1 0
34105 1 0
35106 1 0
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47123 1 6
38111 1 0
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39113 1 0
39114 1 0
46121 1 0
46122 1 0
59135 1 0
27 96 1 0
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53131 1 0
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33101 1 0
33102 1 0
33103 1 0
37108 1 0
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6 72 1 0
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66143 1 0
66144 1 0
66145 1 0
1 69 1 0
1 70 1 0
1 71 1 0
M END
3D SDF for NP0025354 (Scutionin alphaB)
Mrv1652306192119293D
148158 0 0 0 0 999 V2000
-6.6146 1.8397 4.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9740 1.8359 3.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0133 2.6596 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6265 3.3251 4.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3700 2.5946 1.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4612 1.5083 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9495 3.9466 1.2195 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0740 4.6654 0.1877 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5639 4.7000 0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4389 5.5079 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 5.5166 -0.5485 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3372 5.2644 -0.7790 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7580 3.8972 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1861 4.1335 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 3.4471 -1.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4519 4.4510 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 4.1124 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 2.7583 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 1.7070 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 0.4084 -2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 0.1501 -3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 1.1746 -4.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.4952 -3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 3.5965 -4.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 0.9480 -5.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -0.4477 -5.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7899 -0.4487 -6.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 -0.9678 -4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 -0.1476 -3.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 -0.6225 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2842 -1.9123 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 -2.3967 -1.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6427 -2.6562 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -1.3252 -0.3467 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5984 -1.7578 0.6955 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4101 -3.1644 1.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8446 -3.6585 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 -3.0075 2.6450 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4095 -4.3162 3.3967 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7366 -5.4144 2.5574 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9705 -6.7595 3.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 -5.3032 2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -6.1144 1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7236 -4.2270 3.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 -4.1030 3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 -5.5214 1.1331 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7503 -4.2209 0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7015 -3.6691 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3434 -3.3332 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 -4.7522 -1.7845 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4009 -4.3002 -2.8413 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6947 -2.9472 -3.5498 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6832 -3.1849 -4.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -2.4221 -4.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -3.2558 -4.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -2.7714 -5.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 -3.5798 -6.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -1.2863 -5.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0265 -0.9705 -6.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -1.1499 -4.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 2.0126 -0.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1152 1.8842 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 0.9957 -0.8942 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2911 1.4202 0.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9107 2.8073 -0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5614 2.6214 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0254 3.2255 0.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1772 2.1786 0.8150 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3117 2.8432 5.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 1.1653 5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4443 1.4730 5.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0891 0.5389 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3322 1.7642 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8051 1.3798 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1279 4.6299 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9361 3.7989 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4579 5.6858 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2085 4.1748 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0920 6.3891 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4305 5.8906 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7089 4.9196 2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 5.3698 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7758 6.0868 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 5.3848 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 3.2254 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 4.8175 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1898 4.5860 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 3.4108 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 5.4619 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 4.8377 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 -0.4253 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9957 4.4740 -4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 3.8763 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 3.3066 -5.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 0.0100 -7.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 0.1560 -6.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -1.4545 -7.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 0.9331 -3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 0.1488 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9631 -1.7664 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6120 -3.4842 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4556 -2.9079 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 -1.0262 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 -0.4104 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5913 -1.6826 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6252 -0.9943 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3282 -2.9759 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8504 -4.6571 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 -3.7100 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6613 -2.5177 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -2.3282 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 -4.1116 4.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3824 -4.6702 3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -7.6016 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0391 -6.9639 3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -6.7526 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -4.9685 3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 -3.9865 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 -3.2062 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 -6.1550 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2743 -6.1035 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5719 -4.5726 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 -2.7681 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 -4.2430 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -2.7316 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 -5.0795 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -5.6555 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 -5.1055 -3.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 -4.2624 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1537 -2.2517 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 -3.8925 -4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 -3.6200 -5.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 -4.3350 -4.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -1.7798 -6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 2.6919 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.7103 1.8592 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
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26 28 1 0 0 0 0
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3 2 1 0 0 0 0
58 26 1 0 0 0 0
3 4 2 0 0 0 0
58 56 1 0 0 0 0
2 1 1 0 0 0 0
58 60 1 0 0 0 0
26 25 1 0 0 0 0
55134 1 0 0 0 0
7 75 1 0 0 0 0
7 76 1 0 0 0 0
8 77 1 0 0 0 0
8 78 1 0 0 0 0
68147 1 0 0 0 0
68148 1 0 0 0 0
67146 1 1 0 0 0
11 82 1 0 0 0 0
11 83 1 0 0 0 0
12 84 1 0 0 0 0
12 85 1 0 0 0 0
63139 1 0 0 0 0
63140 1 0 0 0 0
64141 1 0 0 0 0
64142 1 0 0 0 0
15 89 1 6 0 0 0
16 90 1 0 0 0 0
17 91 1 0 0 0 0
20 92 1 0 0 0 0
29 99 1 0 0 0 0
30100 1 0 0 0 0
50127 1 0 0 0 0
50128 1 0 0 0 0
51129 1 0 0 0 0
51130 1 0 0 0 0
34104 1 0 0 0 0
34105 1 0 0 0 0
35106 1 0 0 0 0
35107 1 0 0 0 0
47123 1 6 0 0 0
38111 1 0 0 0 0
38112 1 0 0 0 0
39113 1 0 0 0 0
39114 1 0 0 0 0
46121 1 0 0 0 0
46122 1 0 0 0 0
59135 1 0 0 0 0
27 96 1 0 0 0 0
27 97 1 0 0 0 0
27 98 1 0 0 0 0
53131 1 0 0 0 0
53132 1 0 0 0 0
53133 1 0 0 0 0
33101 1 0 0 0 0
33102 1 0 0 0 0
33103 1 0 0 0 0
37108 1 0 0 0 0
37109 1 0 0 0 0
37110 1 0 0 0 0
49124 1 0 0 0 0
49125 1 0 0 0 0
49126 1 0 0 0 0
41115 1 0 0 0 0
41116 1 0 0 0 0
41117 1 0 0 0 0
45118 1 0 0 0 0
45119 1 0 0 0 0
45120 1 0 0 0 0
24 93 1 0 0 0 0
24 94 1 0 0 0 0
24 95 1 0 0 0 0
10 79 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
14 86 1 0 0 0 0
14 87 1 0 0 0 0
14 88 1 0 0 0 0
62136 1 0 0 0 0
62137 1 0 0 0 0
62138 1 0 0 0 0
6 72 1 0 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
66143 1 0 0 0 0
66144 1 0 0 0 0
66145 1 0 0 0 0
1 69 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
M END
> <DATABASE_ID>
NP0025354
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]12OC3=C([H])C4=C(C([H])=C([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]6([H])C([H])([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]54C([H])([H])[H])C(=C3O[C@]1(C1=C([H])C([H])=C3[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C60H80O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-18,31-32,41,43-44,64H,19-30,33-34H2,1-14H3/t41-,43+,44+,49+,50+,51-,52+,53-,54-,55+,56+,57-,58-,59-,60+/m0/s1
> <INCHI_KEY>
IPICJMATVGQMIL-XGIJSDOOSA-N
> <FORMULA>
C60H80O8
> <MOLECULAR_WEIGHT>
929.292
> <EXACT_MASS>
928.585319536
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
148
> <JCHEM_AVERAGE_POLARIZABILITY>
108.24550896018629
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
14,35-dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35S,38S,41R,42R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{29,42}.0^{32,41}.0^{33,38}]hexatetraconta-1(46),4,6,21,26,28(45),43-heptaene-14,35-dicarboxylate
> <ALOGPS_LOGP>
8.89
> <JCHEM_LOGP>
12.711562147
> <ALOGPS_LOGS>
-7.59
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.05544424864535
> <JCHEM_PKA_STRONGEST_BASIC>
-4.7367622952621335
> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001
> <JCHEM_REFRACTIVITY>
268.05600000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.39e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14,35-dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35S,38S,41R,42R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{29,42}.0^{32,41}.0^{33,38}]hexatetraconta-1(46),4,6,21,26,28(45),43-heptaene-14,35-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0025354 (Scutionin alphaB)
RDKit 3D
148158 0 0 0 0 0 0 0 0999 V2000
-6.6146 1.8397 4.8938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9740 1.8359 3.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0133 2.6596 3.2006 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6265 3.3251 4.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3700 2.5946 1.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4612 1.5083 1.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9495 3.9466 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0740 4.6654 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5639 4.7000 0.5526 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4389 5.5079 1.8744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8341 5.5166 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3372 5.2644 -0.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7580 3.8972 -0.3038 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1861 4.1335 1.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 3.4471 -1.2561 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4519 4.4510 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 4.1124 -2.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1902 2.7583 -2.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9893 1.7070 -2.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 0.4084 -2.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1010 0.1501 -3.6642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8979 1.1746 -4.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 2.4952 -3.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6046 3.5965 -4.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8682 0.9480 -5.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1661 -0.4477 -5.3695 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7899 -0.4487 -6.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2179 -0.9678 -4.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 -0.1476 -3.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9018 -0.6225 -2.6341 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2842 -1.9123 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2853 -2.3967 -1.4434 C 0 0 1 0 0 0 0 0 0 0 0 0
7.6427 -2.6562 -2.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -1.3252 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 -1.7578 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4101 -3.1644 1.3222 C 0 0 1 0 0 0 0 0 0 0 0 0
8.8446 -3.6585 1.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6220 -3.0075 2.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4095 -4.3162 3.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7366 -5.4144 2.5574 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9705 -6.7595 3.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2063 -5.3032 2.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4976 -6.1144 1.8971 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7236 -4.2270 3.1608 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 -4.1030 3.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3451 -5.5214 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 -4.2209 0.3641 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7015 -3.6691 -0.7010 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3434 -3.3332 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4126 -4.7522 -1.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4009 -4.3002 -2.8413 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6947 -2.9472 -3.5498 C 0 0 2 0 0 0 0 0 0 0 0 0
5.6832 -3.1849 -4.7209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -2.4221 -4.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4523 -3.2558 -4.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2262 -2.7714 -5.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 -3.5798 -6.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8654 -1.2863 -5.3278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0265 -0.9705 -6.4058 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -1.1499 -4.0827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 2.0126 -0.9886 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1152 1.8842 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1414 0.9957 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2911 1.4202 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9107 2.8073 -0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5614 2.6214 -1.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0254 3.2255 0.7290 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1772 2.1786 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3117 2.8432 5.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7638 1.1653 5.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4443 1.4730 5.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0891 0.5389 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3322 1.7642 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8051 1.3798 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1279 4.6299 2.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9361 3.7989 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4579 5.6858 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2085 4.1748 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0920 6.3891 1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4305 5.8906 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7089 4.9196 2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 5.3698 -1.5103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9731 6.5918 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7758 6.0868 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1646 5.3848 -1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 3.2254 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 4.8175 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1898 4.5860 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 3.4108 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 5.4619 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 4.8377 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3986 -0.4253 -2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9957 4.4740 -4.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3827 3.8763 -3.5647 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0959 3.3066 -5.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 0.0100 -7.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 0.1560 -6.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0422 -1.4545 -7.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 0.9331 -3.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2694 0.1488 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9631 -1.7664 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6120 -3.4842 -2.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4556 -2.9079 -1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6475 -1.0262 0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 -0.4104 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5913 -1.6826 0.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6252 -0.9943 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3282 -2.9759 2.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8504 -4.6571 2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4802 -3.7100 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6613 -2.5177 2.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1659 -2.3282 3.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8366 -4.1116 4.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3824 -4.6702 3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -7.6016 2.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0391 -6.9639 3.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5049 -6.7526 4.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -4.9685 3.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9416 -3.9865 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 -3.2062 3.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7073 -6.1550 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2743 -6.1035 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5719 -4.5726 -0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 -2.7681 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 -4.2430 0.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6892 -2.7316 -0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3373 -5.0795 -2.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 -5.6555 -1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3307 -5.1055 -3.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 -4.2624 -2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1537 -2.2517 -5.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4747 -3.8925 -4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 -3.6200 -5.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5469 -4.3350 -4.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -1.7798 -6.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3833 2.6919 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5467 0.9447 0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7103 1.8592 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5498 0.8046 -1.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 0.0246 -0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 1.3979 1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0554 0.6361 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1183 1.6784 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2731 3.4017 -1.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8329 2.5791 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 3.1837 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5675 1.9750 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7733 1.2227 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
26 28 1 0
54 52 1 0
28 29 2 0
29 30 1 0
30 31 2 0
52 31 1 0
5 68 1 0
65 64 1 0
13 15 1 0
61 63 1 0
52 51 1 0
31 32 1 0
48 50 1 0
50 51 1 0
48 32 1 0
63 64 1 0
61 15 1 0
7 8 1 0
8 9 1 0
48 47 1 0
32 34 1 0
34 35 1 0
35 36 1 0
47 36 1 0
67 68 1 0
67 9 1 0
61 19 1 0
15 16 1 0
16 17 2 0
17 18 1 0
47 46 1 0
36 38 1 0
38 39 1 0
39 40 1 0
40 46 1 0
19 18 2 0
56 57 2 0
54 55 2 0
58 59 1 6
55 56 1 0
26 27 1 6
5 7 1 0
52 53 1 6
32 33 1 6
67 65 1 0
36 37 1 1
9 11 1 0
48 49 1 1
19 20 1 0
40 42 1 6
18 23 1 0
40 41 1 0
23 22 2 0
42 44 1 0
22 21 1 0
42 43 2 0
21 20 2 0
44 45 1 0
11 12 1 0
23 24 1 0
21 60 1 0
9 10 1 1
12 13 1 0
5 3 1 1
22 25 1 0
13 14 1 1
61 62 1 1
5 6 1 0
54 28 1 0
65 66 1 6
65 13 1 0
3 2 1 0
58 26 1 0
3 4 2 0
58 56 1 0
2 1 1 0
58 60 1 0
26 25 1 0
55134 1 0
7 75 1 0
7 76 1 0
8 77 1 0
8 78 1 0
68147 1 0
68148 1 0
67146 1 1
11 82 1 0
11 83 1 0
12 84 1 0
12 85 1 0
63139 1 0
63140 1 0
64141 1 0
64142 1 0
15 89 1 6
16 90 1 0
17 91 1 0
20 92 1 0
29 99 1 0
30100 1 0
50127 1 0
50128 1 0
51129 1 0
51130 1 0
34104 1 0
34105 1 0
35106 1 0
35107 1 0
47123 1 6
38111 1 0
38112 1 0
39113 1 0
39114 1 0
46121 1 0
46122 1 0
59135 1 0
27 96 1 0
27 97 1 0
27 98 1 0
53131 1 0
53132 1 0
53133 1 0
33101 1 0
33102 1 0
33103 1 0
37108 1 0
37109 1 0
37110 1 0
49124 1 0
49125 1 0
49126 1 0
41115 1 0
41116 1 0
41117 1 0
45118 1 0
45119 1 0
45120 1 0
24 93 1 0
24 94 1 0
24 95 1 0
10 79 1 0
10 80 1 0
10 81 1 0
14 86 1 0
14 87 1 0
14 88 1 0
62136 1 0
62137 1 0
62138 1 0
6 72 1 0
6 73 1 0
6 74 1 0
66143 1 0
66144 1 0
66145 1 0
1 69 1 0
1 70 1 0
1 71 1 0
M END
PDB for NP0025354 (Scutionin alphaB)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -6.615 1.840 4.894 0.00 0.00 C+0 HETATM 2 O UNK 0 -6.974 1.836 3.512 0.00 0.00 O+0 HETATM 3 C UNK 0 -8.013 2.660 3.201 0.00 0.00 C+0 HETATM 4 O UNK 0 -8.627 3.325 4.027 0.00 0.00 O+0 HETATM 5 C UNK 0 -8.370 2.595 1.705 0.00 0.00 C+0 HETATM 6 C UNK 0 -9.461 1.508 1.608 0.00 0.00 C+0 HETATM 7 C UNK 0 -8.950 3.947 1.220 0.00 0.00 C+0 HETATM 8 C UNK 0 -8.074 4.665 0.188 0.00 0.00 C+0 HETATM 9 C UNK 0 -6.564 4.700 0.553 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.439 5.508 1.874 0.00 0.00 C+0 HETATM 11 C UNK 0 -5.834 5.517 -0.549 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.337 5.264 -0.779 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.758 3.897 -0.304 0.00 0.00 C+0 HETATM 14 C UNK 0 -3.186 4.133 1.127 0.00 0.00 C+0 HETATM 15 C UNK 0 -2.574 3.447 -1.256 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.452 4.451 -1.439 0.00 0.00 C+0 HETATM 17 C UNK 0 -0.341 4.112 -2.110 0.00 0.00 C+0 HETATM 18 C UNK 0 -0.190 2.758 -2.680 0.00 0.00 C+0 HETATM 19 C UNK 0 -0.989 1.707 -2.150 0.00 0.00 C+0 HETATM 20 C UNK 0 -0.822 0.408 -2.654 0.00 0.00 C+0 HETATM 21 C UNK 0 0.101 0.150 -3.664 0.00 0.00 C+0 HETATM 22 C UNK 0 0.898 1.175 -4.173 0.00 0.00 C+0 HETATM 23 C UNK 0 0.747 2.495 -3.709 0.00 0.00 C+0 HETATM 24 C UNK 0 1.605 3.596 -4.282 0.00 0.00 C+0 HETATM 25 O UNK 0 1.868 0.948 -5.117 0.00 0.00 O+0 HETATM 26 C UNK 0 2.166 -0.448 -5.370 0.00 0.00 C+0 HETATM 27 C UNK 0 2.790 -0.449 -6.781 0.00 0.00 C+0 HETATM 28 C UNK 0 3.218 -0.968 -4.370 0.00 0.00 C+0 HETATM 29 C UNK 0 3.976 -0.148 -3.624 0.00 0.00 C+0 HETATM 30 C UNK 0 4.902 -0.623 -2.634 0.00 0.00 C+0 HETATM 31 C UNK 0 5.284 -1.912 -2.544 0.00 0.00 C+0 HETATM 32 C UNK 0 6.285 -2.397 -1.443 0.00 0.00 C+0 HETATM 33 C UNK 0 7.643 -2.656 -2.162 0.00 0.00 C+0 HETATM 34 C UNK 0 6.571 -1.325 -0.347 0.00 0.00 C+0 HETATM 35 C UNK 0 7.598 -1.758 0.696 0.00 0.00 C+0 HETATM 36 C UNK 0 7.410 -3.164 1.322 0.00 0.00 C+0 HETATM 37 C UNK 0 8.845 -3.659 1.685 0.00 0.00 C+0 HETATM 38 C UNK 0 6.622 -3.007 2.645 0.00 0.00 C+0 HETATM 39 C UNK 0 6.410 -4.316 3.397 0.00 0.00 C+0 HETATM 40 C UNK 0 5.737 -5.414 2.557 0.00 0.00 C+0 HETATM 41 C UNK 0 5.971 -6.760 3.293 0.00 0.00 C+0 HETATM 42 C UNK 0 4.206 -5.303 2.485 0.00 0.00 C+0 HETATM 43 O UNK 0 3.498 -6.114 1.897 0.00 0.00 O+0 HETATM 44 O UNK 0 3.724 -4.227 3.161 0.00 0.00 O+0 HETATM 45 C UNK 0 2.301 -4.103 3.137 0.00 0.00 C+0 HETATM 46 C UNK 0 6.345 -5.521 1.133 0.00 0.00 C+0 HETATM 47 C UNK 0 6.750 -4.221 0.364 0.00 0.00 C+0 HETATM 48 C UNK 0 5.702 -3.669 -0.701 0.00 0.00 C+0 HETATM 49 C UNK 0 4.343 -3.333 -0.030 0.00 0.00 C+0 HETATM 50 C UNK 0 5.413 -4.752 -1.785 0.00 0.00 C+0 HETATM 51 C UNK 0 4.401 -4.300 -2.841 0.00 0.00 C+0 HETATM 52 C UNK 0 4.695 -2.947 -3.550 0.00 0.00 C+0 HETATM 53 C UNK 0 5.683 -3.185 -4.721 0.00 0.00 C+0 HETATM 54 C UNK 0 3.379 -2.422 -4.237 0.00 0.00 C+0 HETATM 55 C UNK 0 2.452 -3.256 -4.749 0.00 0.00 C+0 HETATM 56 C UNK 0 1.226 -2.771 -5.423 0.00 0.00 C+0 HETATM 57 O UNK 0 0.521 -3.580 -6.033 0.00 0.00 O+0 HETATM 58 C UNK 0 0.865 -1.286 -5.328 0.00 0.00 C+0 HETATM 59 O UNK 0 -0.027 -0.971 -6.406 0.00 0.00 O+0 HETATM 60 O UNK 0 0.174 -1.150 -4.083 0.00 0.00 O+0 HETATM 61 C UNK 0 -1.975 2.013 -0.989 0.00 0.00 C+0 HETATM 62 C UNK 0 -1.115 1.884 0.297 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.141 0.996 -0.894 0.00 0.00 C+0 HETATM 64 C UNK 0 -4.291 1.420 0.034 0.00 0.00 C+0 HETATM 65 C UNK 0 -4.911 2.807 -0.323 0.00 0.00 C+0 HETATM 66 C UNK 0 -5.561 2.621 -1.734 0.00 0.00 C+0 HETATM 67 C UNK 0 -6.025 3.225 0.729 0.00 0.00 C+0 HETATM 68 C UNK 0 -7.177 2.179 0.815 0.00 0.00 C+0 HETATM 69 H UNK 0 -6.312 2.843 5.209 0.00 0.00 H+0 HETATM 70 H UNK 0 -5.764 1.165 5.024 0.00 0.00 H+0 HETATM 71 H UNK 0 -7.444 1.473 5.506 0.00 0.00 H+0 HETATM 72 H UNK 0 -9.089 0.539 1.960 0.00 0.00 H+0 HETATM 73 H UNK 0 -10.332 1.764 2.223 0.00 0.00 H+0 HETATM 74 H UNK 0 -9.805 1.380 0.575 0.00 0.00 H+0 HETATM 75 H UNK 0 -9.128 4.630 2.058 0.00 0.00 H+0 HETATM 76 H UNK 0 -9.936 3.799 0.761 0.00 0.00 H+0 HETATM 77 H UNK 0 -8.458 5.686 0.054 0.00 0.00 H+0 HETATM 78 H UNK 0 -8.209 4.175 -0.785 0.00 0.00 H+0 HETATM 79 H UNK 0 -7.092 6.389 1.858 0.00 0.00 H+0 HETATM 80 H UNK 0 -5.431 5.891 2.038 0.00 0.00 H+0 HETATM 81 H UNK 0 -6.709 4.920 2.753 0.00 0.00 H+0 HETATM 82 H UNK 0 -6.341 5.370 -1.510 0.00 0.00 H+0 HETATM 83 H UNK 0 -5.973 6.592 -0.365 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.776 6.087 -0.315 0.00 0.00 H+0 HETATM 85 H UNK 0 -4.165 5.385 -1.857 0.00 0.00 H+0 HETATM 86 H UNK 0 -3.122 3.225 1.725 0.00 0.00 H+0 HETATM 87 H UNK 0 -3.797 4.817 1.711 0.00 0.00 H+0 HETATM 88 H UNK 0 -2.190 4.586 1.105 0.00 0.00 H+0 HETATM 89 H UNK 0 -3.020 3.411 -2.261 0.00 0.00 H+0 HETATM 90 H UNK 0 -1.557 5.462 -1.059 0.00 0.00 H+0 HETATM 91 H UNK 0 0.452 4.838 -2.249 0.00 0.00 H+0 HETATM 92 H UNK 0 -1.399 -0.425 -2.265 0.00 0.00 H+0 HETATM 93 H UNK 0 0.996 4.474 -4.524 0.00 0.00 H+0 HETATM 94 H UNK 0 2.383 3.876 -3.565 0.00 0.00 H+0 HETATM 95 H UNK 0 2.096 3.307 -5.216 0.00 0.00 H+0 HETATM 96 H UNK 0 2.112 0.010 -7.510 0.00 0.00 H+0 HETATM 97 H UNK 0 3.705 0.156 -6.802 0.00 0.00 H+0 HETATM 98 H UNK 0 3.042 -1.454 -7.131 0.00 0.00 H+0 HETATM 99 H UNK 0 3.884 0.933 -3.705 0.00 0.00 H+0 HETATM 100 H UNK 0 5.269 0.149 -1.966 0.00 0.00 H+0 HETATM 101 H UNK 0 7.963 -1.766 -2.718 0.00 0.00 H+0 HETATM 102 H UNK 0 7.612 -3.484 -2.866 0.00 0.00 H+0 HETATM 103 H UNK 0 8.456 -2.908 -1.477 0.00 0.00 H+0 HETATM 104 H UNK 0 5.648 -1.026 0.163 0.00 0.00 H+0 HETATM 105 H UNK 0 6.968 -0.410 -0.807 0.00 0.00 H+0 HETATM 106 H UNK 0 8.591 -1.683 0.234 0.00 0.00 H+0 HETATM 107 H UNK 0 7.625 -0.994 1.485 0.00 0.00 H+0 HETATM 108 H UNK 0 9.328 -2.976 2.394 0.00 0.00 H+0 HETATM 109 H UNK 0 8.850 -4.657 2.131 0.00 0.00 H+0 HETATM 110 H UNK 0 9.480 -3.710 0.793 0.00 0.00 H+0 HETATM 111 H UNK 0 5.661 -2.518 2.474 0.00 0.00 H+0 HETATM 112 H UNK 0 7.166 -2.328 3.316 0.00 0.00 H+0 HETATM 113 H UNK 0 5.837 -4.112 4.310 0.00 0.00 H+0 HETATM 114 H UNK 0 7.382 -4.670 3.760 0.00 0.00 H+0 HETATM 115 H UNK 0 5.542 -7.602 2.737 0.00 0.00 H+0 HETATM 116 H UNK 0 7.039 -6.964 3.425 0.00 0.00 H+0 HETATM 117 H UNK 0 5.505 -6.753 4.286 0.00 0.00 H+0 HETATM 118 H UNK 0 1.833 -4.968 3.616 0.00 0.00 H+0 HETATM 119 H UNK 0 1.942 -3.986 2.110 0.00 0.00 H+0 HETATM 120 H UNK 0 2.030 -3.206 3.701 0.00 0.00 H+0 HETATM 121 H UNK 0 5.707 -6.155 0.511 0.00 0.00 H+0 HETATM 122 H UNK 0 7.274 -6.104 1.228 0.00 0.00 H+0 HETATM 123 H UNK 0 7.572 -4.573 -0.280 0.00 0.00 H+0 HETATM 124 H UNK 0 4.450 -2.768 0.893 0.00 0.00 H+0 HETATM 125 H UNK 0 3.782 -4.243 0.189 0.00 0.00 H+0 HETATM 126 H UNK 0 3.689 -2.732 -0.668 0.00 0.00 H+0 HETATM 127 H UNK 0 6.337 -5.080 -2.271 0.00 0.00 H+0 HETATM 128 H UNK 0 4.995 -5.656 -1.327 0.00 0.00 H+0 HETATM 129 H UNK 0 4.331 -5.106 -3.586 0.00 0.00 H+0 HETATM 130 H UNK 0 3.414 -4.262 -2.361 0.00 0.00 H+0 HETATM 131 H UNK 0 6.154 -2.252 -5.052 0.00 0.00 H+0 HETATM 132 H UNK 0 6.475 -3.893 -4.466 0.00 0.00 H+0 HETATM 133 H UNK 0 5.181 -3.620 -5.595 0.00 0.00 H+0 HETATM 134 H UNK 0 2.547 -4.335 -4.730 0.00 0.00 H+0 HETATM 135 H UNK 0 -0.559 -1.780 -6.535 0.00 0.00 H+0 HETATM 136 H UNK 0 -0.383 2.692 0.400 0.00 0.00 H+0 HETATM 137 H UNK 0 -0.547 0.945 0.295 0.00 0.00 H+0 HETATM 138 H UNK 0 -1.710 1.859 1.210 0.00 0.00 H+0 HETATM 139 H UNK 0 -3.550 0.805 -1.895 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.771 0.025 -0.539 0.00 0.00 H+0 HETATM 141 H UNK 0 -3.956 1.398 1.076 0.00 0.00 H+0 HETATM 142 H UNK 0 -5.055 0.636 -0.033 0.00 0.00 H+0 HETATM 143 H UNK 0 -6.118 1.678 -1.789 0.00 0.00 H+0 HETATM 144 H UNK 0 -6.273 3.402 -1.996 0.00 0.00 H+0 HETATM 145 H UNK 0 -4.833 2.579 -2.546 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.538 3.184 1.712 0.00 0.00 H+0 HETATM 147 H UNK 0 -7.567 1.975 -0.189 0.00 0.00 H+0 HETATM 148 H UNK 0 -6.773 1.223 1.168 0.00 0.00 H+0 CONECT 1 2 69 70 71 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 68 7 3 6 CONECT 6 5 72 73 74 CONECT 7 8 5 75 76 CONECT 8 7 9 77 78 CONECT 9 8 67 11 10 CONECT 10 9 79 80 81 CONECT 11 9 12 82 83 CONECT 12 11 13 84 85 CONECT 13 15 12 14 65 CONECT 14 13 86 87 88 CONECT 15 13 61 16 89 CONECT 16 15 17 90 CONECT 17 16 18 91 CONECT 18 17 19 23 CONECT 19 61 18 20 CONECT 20 19 21 92 CONECT 21 22 20 60 CONECT 22 23 21 25 CONECT 23 18 22 24 CONECT 24 23 93 94 95 CONECT 25 22 26 CONECT 26 28 27 58 25 CONECT 27 26 96 97 98 CONECT 28 26 29 54 CONECT 29 28 30 99 CONECT 30 29 31 100 CONECT 31 30 52 32 CONECT 32 31 48 34 33 CONECT 33 32 101 102 103 CONECT 34 32 35 104 105 CONECT 35 34 36 106 107 CONECT 36 35 47 38 37 CONECT 37 36 108 109 110 CONECT 38 36 39 111 112 CONECT 39 38 40 113 114 CONECT 40 39 46 42 41 CONECT 41 40 115 116 117 CONECT 42 40 44 43 CONECT 43 42 CONECT 44 42 45 CONECT 45 44 118 119 120 CONECT 46 47 40 121 122 CONECT 47 48 36 46 123 CONECT 48 50 32 47 49 CONECT 49 48 124 125 126 CONECT 50 48 51 127 128 CONECT 51 52 50 129 130 CONECT 52 54 31 51 53 CONECT 53 52 131 132 133 CONECT 54 52 55 28 CONECT 55 54 56 134 CONECT 56 57 55 58 CONECT 57 56 CONECT 58 59 26 56 60 CONECT 59 58 135 CONECT 60 21 58 CONECT 61 63 15 19 62 CONECT 62 61 136 137 138 CONECT 63 61 64 139 140 CONECT 64 65 63 141 142 CONECT 65 64 67 66 13 CONECT 66 65 143 144 145 CONECT 67 68 9 65 146 CONECT 68 5 67 147 148 CONECT 69 1 CONECT 70 1 CONECT 71 1 CONECT 72 6 CONECT 73 6 CONECT 74 6 CONECT 75 7 CONECT 76 7 CONECT 77 8 CONECT 78 8 CONECT 79 10 CONECT 80 10 CONECT 81 10 CONECT 82 11 CONECT 83 11 CONECT 84 12 CONECT 85 12 CONECT 86 14 CONECT 87 14 CONECT 88 14 CONECT 89 15 CONECT 90 16 CONECT 91 17 CONECT 92 20 CONECT 93 24 CONECT 94 24 CONECT 95 24 CONECT 96 27 CONECT 97 27 CONECT 98 27 CONECT 99 29 CONECT 100 30 CONECT 101 33 CONECT 102 33 CONECT 103 33 CONECT 104 34 CONECT 105 34 CONECT 106 35 CONECT 107 35 CONECT 108 37 CONECT 109 37 CONECT 110 37 CONECT 111 38 CONECT 112 38 CONECT 113 39 CONECT 114 39 CONECT 115 41 CONECT 116 41 CONECT 117 41 CONECT 118 45 CONECT 119 45 CONECT 120 45 CONECT 121 46 CONECT 122 46 CONECT 123 47 CONECT 124 49 CONECT 125 49 CONECT 126 49 CONECT 127 50 CONECT 128 50 CONECT 129 51 CONECT 130 51 CONECT 131 53 CONECT 132 53 CONECT 133 53 CONECT 134 55 CONECT 135 59 CONECT 136 62 CONECT 137 62 CONECT 138 62 CONECT 139 63 CONECT 140 63 CONECT 141 64 CONECT 142 64 CONECT 143 66 CONECT 144 66 CONECT 145 66 CONECT 146 67 CONECT 147 68 CONECT 148 68 MASTER 0 0 0 0 0 0 0 0 148 0 316 0 END SMILES for NP0025354 (Scutionin alphaB)[H]O[C@]12OC3=C([H])C4=C(C([H])=C([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]6([H])C([H])([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]54C([H])([H])[H])C(=C3O[C@]1(C1=C([H])C([H])=C3[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0025354 (Scutionin alphaB)InChI=1S/C60H80O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-18,31-32,41,43-44,64H,19-30,33-34H2,1-14H3/t41-,43+,44+,49+,50+,51-,52+,53-,54-,55+,56+,57-,58-,59-,60+/m0/s1 3D Structure for NP0025354 (Scutionin alphaB) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H80O8 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 929.2920 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 928.58532 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 14,35-dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35S,38S,41R,42R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{29,42}.0^{32,41}.0^{33,38}]hexatetraconta-1(46),4,6,21,26,28(45),43-heptaene-14,35-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 14,35-dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35S,38S,41R,42R)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.0^{3,24}.0^{4,21}.0^{7,20}.0^{8,17}.0^{11,16}.0^{28,45}.0^{29,42}.0^{32,41}.0^{33,38}]hexatetraconta-1(46),4,6,21,26,28(45),43-heptaene-14,35-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]12OC3=C([H])C4=C(C([H])=C([H])[C@@]5([H])[C@@]4(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]6([H])C([H])([H])[C@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]6(C([H])([H])[H])C([H])([H])C([H])([H])[C@]54C([H])([H])[H])C(=C3O[C@]1(C1=C([H])C([H])=C3[C@@](C1=C([H])C2=O)(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]2([H])C([H])([H])[C@@](C(=O)OC([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])C([H])([H])C([H])([H])[C@]31C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C60H80O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-18,31-32,41,43-44,64H,19-30,33-34H2,1-14H3/t41-,43+,44+,49+,50+,51-,52+,53-,54-,55+,56+,57-,58-,59-,60+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IPICJMATVGQMIL-XGIJSDOOSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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