Showing NP-Card for xuxuarine E-alpha (NP0029034)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:45:38 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:56:09 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0029034 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | xuxuarine E-alpha | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | xuxuarine E-alpha is found in Maytenus blepharodes. xuxuarine E-alpha was first documented in 2004 (PMID: 15187398). Based on a literature review very few articles have been published on Xuxuarine Ealpha. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0029034 (xuxuarine E-alpha)
Mrv1652306192122453D
147157 0 0 0 0 999 V2000
-8.5233 3.8914 -4.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4834 3.1544 -5.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 3.6498 -6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6202 4.6420 -7.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9894 2.8095 -7.2595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7391 3.3418 -8.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4287 1.3313 -7.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5695 0.4240 -6.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0523 0.5183 -6.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8863 -0.0158 -8.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -0.4678 -5.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8004 -0.2539 -5.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2140 1.1800 -5.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6837 1.2127 -7.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 1.4752 -4.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 0.4803 -4.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 0.7149 -3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 1.9309 -3.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 3.0976 -3.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 4.2565 -2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 4.4123 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 5.5418 -1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 3.1669 -1.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1918 3.5798 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 2.6409 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 1.3481 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 0.8773 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -0.4360 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -1.2764 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -0.8021 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 -1.6798 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 0.5130 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 0.9152 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 2.1677 -2.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6294 2.6621 -2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -2.6793 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 -3.5814 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.9865 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 -2.2143 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 -2.5890 5.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2859 -3.1652 5.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 -3.7112 5.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6653 -4.1322 7.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4096 -2.9971 8.1677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3466 -3.5597 9.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -2.7577 8.9665 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5874 -1.6949 10.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0738 -0.3395 9.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6096 0.4706 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 0.5491 8.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 1.6797 8.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.0419 8.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 0.7656 8.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 -0.4946 8.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8488 -1.6697 7.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3146 -1.3220 6.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7756 -0.7997 6.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -0.1908 5.4654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8121 0.2072 4.0399 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9338 -0.9427 2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4629 -1.2565 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 2.9389 -4.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4886 3.3260 -6.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 3.9387 -4.7823 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7715 3.6586 -5.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3626 2.2274 -5.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8939 2.1243 -4.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 2.0130 -6.6504 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7250 3.0080 -6.3917 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4349 3.8777 -5.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7368 3.4085 -3.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2004 4.9189 -4.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4646 4.4032 -8.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6392 3.2484 -9.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 2.8039 -9.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3952 0.9643 -8.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 1.2105 -7.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 0.6786 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9192 -0.6107 -6.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 0.7419 -8.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5524 -0.8681 -8.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 -0.3908 -8.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 -1.4980 -6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 -0.4784 -4.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -0.9828 -6.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -0.5639 -4.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 2.2067 -7.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 0.5604 -7.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 0.8764 -8.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 -0.5679 -4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 -0.1675 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 5.1627 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 4.4608 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 1.5610 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 -2.4307 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 -2.1656 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 -1.1144 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 1.9433 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 3.6331 -3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 2.7446 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -3.9145 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -3.9721 4.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -3.5830 6.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -2.4244 4.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -4.6194 5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -3.4173 5.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -4.7722 7.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -4.8150 7.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 -3.8278 8.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -4.4637 9.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -2.8423 9.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -2.5108 8.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -3.6927 9.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 -1.5848 10.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -2.0746 10.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -0.0607 11.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 1.4460 10.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 0.6568 11.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3528 0.1906 8.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 1.0083 7.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 1.6768 8.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 0.4595 8.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 -0.6451 9.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -1.8515 7.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -1.4018 6.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -0.7822 5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 0.2302 6.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 0.7194 6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 -0.4647 5.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 0.7583 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 0.9456 3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -2.1761 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 -1.3613 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -0.4543 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 2.5325 -6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 3.5516 -6.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 4.2317 -5.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 4.9567 -4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 3.9767 -3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 4.4148 -5.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4394 3.8421 -6.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3499 3.0676 -3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0980 1.8972 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 1.3645 -4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 2.3042 -7.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3753 4.0373 -6.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 2.9502 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
19 62 1 0 0 0 0
18 17 2 0 0 0 0
17 16 1 0 0 0 0
16 15 2 0 0 0 0
62 15 1 0 0 0 0
55 56 1 0 0 0 0
60 28 1 0 0 0 0
39 38 2 0 0 0 0
38 36 1 0 0 0 0
62 64 1 0 0 0 0
15 13 1 0 0 0 0
66 65 1 0 0 0 0
65 64 1 0 0 0 0
66 13 1 0 0 0 0
36 29 1 0 0 0 0
28 29 2 0 0 0 0
44 43 1 0 0 0 0
43 42 1 0 0 0 0
66 68 1 0 0 0 0
13 12 1 0 0 0 0
12 11 1 0 0 0 0
11 9 1 0 0 0 0
68 9 1 0 0 0 0
42 40 1 0 0 0 0
56 40 1 0 0 0 0
28 27 1 0 0 0 0
29 30 1 0 0 0 0
30 32 2 0 0 0 0
26 27 2 0 0 0 0
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26 32 1 0 0 0 0
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46 44 1 0 0 0 0
13 14 1 6 0 0 0
55 54 1 0 0 0 0
9 10 1 6 0 0 0
55 44 1 0 0 0 0
34 35 1 6 0 0 0
23 24 1 1 0 0 0
26 25 1 0 0 0 0
21 22 2 0 0 0 0
32 33 1 0 0 0 0
62 63 1 6 0 0 0
33 34 1 0 0 0 0
66 67 1 1 0 0 0
23 25 1 0 0 0 0
5 3 1 1 0 0 0
23 34 1 0 0 0 0
36 37 2 0 0 0 0
56 58 1 0 0 0 0
30 31 1 0 0 0 0
40 39 1 0 0 0 0
40 41 1 6 0 0 0
60 59 1 0 0 0 0
44 45 1 1 0 0 0
59 58 1 0 0 0 0
48 49 1 0 0 0 0
23 21 1 0 0 0 0
60 61 1 6 0 0 0
34 18 1 0 0 0 0
56 57 1 1 0 0 0
19 20 2 0 0 0 0
48 50 1 6 0 0 0
20 21 1 0 0 0 0
3 2 1 0 0 0 0
19 18 1 0 0 0 0
2 1 1 0 0 0 0
60 39 1 0 0 0 0
3 4 2 0 0 0 0
48 47 1 0 0 0 0
50 51 2 0 0 0 0
48 54 1 0 0 0 0
50 52 1 0 0 0 0
47 46 1 0 0 0 0
52 53 1 0 0 0 0
47114 1 0 0 0 0
47115 1 0 0 0 0
46112 1 0 0 0 0
46113 1 0 0 0 0
54122 1 0 0 0 0
54123 1 0 0 0 0
55124 1 6 0 0 0
43107 1 0 0 0 0
43108 1 0 0 0 0
42105 1 0 0 0 0
42106 1 0 0 0 0
59130 1 0 0 0 0
59131 1 0 0 0 0
58128 1 0 0 0 0
58129 1 0 0 0 0
38101 1 0 0 0 0
27 94 1 0 0 0 0
20 92 1 0 0 0 0
17 91 1 0 0 0 0
16 90 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
68145 1 6 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
6 73 1 0 0 0 0
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14 87 1 0 0 0 0
14 88 1 0 0 0 0
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10 80 1 0 0 0 0
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35 98 1 0 0 0 0
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1 70 1 0 0 0 0
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53119 1 0 0 0 0
53120 1 0 0 0 0
53121 1 0 0 0 0
M END
3D MOL for NP0029034 (xuxuarine E-alpha)
RDKit 3D
147157 0 0 0 0 0 0 0 0999 V2000
-8.5233 3.8914 -4.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4834 3.1544 -5.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 3.6498 -6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6202 4.6420 -7.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9894 2.8095 -7.2595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7391 3.3418 -8.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4287 1.3313 -7.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5695 0.4240 -6.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 0.5183 -6.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8863 -0.0158 -8.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -0.4678 -5.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 -0.2539 -5.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 1.1800 -5.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6837 1.2127 -7.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 1.4752 -4.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 0.4803 -4.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 0.7149 -3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 1.9309 -3.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 3.0976 -3.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 4.2565 -2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 4.4123 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 5.5418 -1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 3.1669 -1.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1918 3.5798 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 2.6409 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 1.3481 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 0.8773 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -0.4360 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -1.2764 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -0.8021 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 -1.6798 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 0.5130 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 0.9152 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 2.1677 -2.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6294 2.6621 -2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -2.6793 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 -3.5814 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.9865 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 -2.2143 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 -2.5890 5.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2859 -3.1652 5.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 -3.7112 5.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 -4.1322 7.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 -2.9971 8.1677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3466 -3.5597 9.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -2.7577 8.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 -1.6949 10.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 -0.3395 9.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6096 0.4706 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 0.5491 8.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 1.6797 8.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.0419 8.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 0.7656 8.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 -0.4946 8.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 -1.6697 7.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3146 -1.3220 6.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7756 -0.7997 6.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -0.1908 5.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 0.2072 4.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 -0.9427 2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4629 -1.2565 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 2.9389 -4.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4886 3.3260 -6.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 3.9387 -4.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 3.6586 -5.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 2.2274 -5.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8939 2.1243 -4.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 2.0130 -6.6504 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7250 3.0080 -6.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4349 3.8777 -5.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1908 0.5604 -7.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 0.8764 -8.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 -0.5679 -4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 -0.1675 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 5.1627 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 4.4608 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 1.5610 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 -2.4307 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 -2.1656 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.8856 1.9433 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 3.6331 -3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 2.7446 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -3.9145 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -3.9721 4.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -3.5830 6.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -2.4244 4.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -4.6194 5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -3.4173 5.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -4.7722 7.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -4.8150 7.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 -3.8278 8.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -4.4637 9.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -2.8423 9.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -2.5108 8.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -3.6927 9.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 -1.5848 10.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -2.0746 10.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -0.0607 11.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 1.4460 10.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 0.6568 11.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3528 0.1906 8.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 1.0083 7.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 1.6768 8.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 0.4595 8.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 -0.6451 9.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.4556 -1.4018 6.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
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2.8264 0.2302 6.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 0.7194 6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.7612 0.7583 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 0.9456 3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
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-0.8157 -0.4543 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 2.5325 -6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 3.5516 -6.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3753 4.0373 -6.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 2.9502 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
19 62 1 0
18 17 2 0
17 16 1 0
16 15 2 0
62 15 1 0
55 56 1 0
60 28 1 0
39 38 2 0
38 36 1 0
62 64 1 0
15 13 1 0
66 65 1 0
65 64 1 0
66 13 1 0
36 29 1 0
28 29 2 0
44 43 1 0
43 42 1 0
66 68 1 0
13 12 1 0
12 11 1 0
11 9 1 0
68 9 1 0
42 40 1 0
56 40 1 0
28 27 1 0
29 30 1 0
30 32 2 0
26 27 2 0
68 69 1 0
9 8 1 0
8 7 1 0
7 5 1 0
5 69 1 0
26 32 1 0
5 6 1 0
46 44 1 0
13 14 1 6
55 54 1 0
9 10 1 6
55 44 1 0
34 35 1 6
23 24 1 1
26 25 1 0
21 22 2 0
32 33 1 0
62 63 1 6
33 34 1 0
66 67 1 1
23 25 1 0
5 3 1 1
23 34 1 0
36 37 2 0
56 58 1 0
30 31 1 0
40 39 1 0
40 41 1 6
60 59 1 0
44 45 1 1
59 58 1 0
48 49 1 0
23 21 1 0
60 61 1 6
34 18 1 0
56 57 1 1
19 20 2 0
48 50 1 6
20 21 1 0
3 2 1 0
19 18 1 0
2 1 1 0
60 39 1 0
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48 47 1 0
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48 54 1 0
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47114 1 0
47115 1 0
46112 1 0
46113 1 0
54122 1 0
54123 1 0
55124 1 6
43107 1 0
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42105 1 0
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58129 1 0
38101 1 0
27 94 1 0
20 92 1 0
17 91 1 0
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65140 1 0
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64138 1 0
64139 1 0
12 85 1 0
12 86 1 0
11 83 1 0
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68145 1 6
8 78 1 0
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69146 1 0
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6 73 1 0
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14 87 1 0
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10 80 1 0
10 81 1 0
10 82 1 0
35 98 1 0
35 99 1 0
35100 1 0
24 93 1 0
63135 1 0
63136 1 0
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67142 1 0
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41102 1 0
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45110 1 0
45111 1 0
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61132 1 0
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57125 1 0
57126 1 0
57127 1 0
1 70 1 0
1 71 1 0
1 72 1 0
53119 1 0
53120 1 0
53121 1 0
M END
3D SDF for NP0029034 (xuxuarine E-alpha)
Mrv1652306192122453D
147157 0 0 0 0 999 V2000
-8.5233 3.8914 -4.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4834 3.1544 -5.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 3.6498 -6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6202 4.6420 -7.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9894 2.8095 -7.2595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7391 3.3418 -8.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4287 1.3313 -7.3261 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5695 0.4240 -6.4449 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0523 0.5183 -6.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8863 -0.0158 -8.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -0.4678 -5.8585 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8004 -0.2539 -5.6403 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2140 1.1800 -5.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6837 1.2127 -7.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 1.4752 -4.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 0.4803 -4.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 0.7149 -3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 1.9309 -3.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 3.0976 -3.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 4.2565 -2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 4.4123 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 5.5418 -1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 3.1669 -1.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1918 3.5798 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 2.6409 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 1.3481 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 0.8773 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -0.4360 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -1.2764 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -0.8021 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 -1.6798 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 0.5130 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 0.9152 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 2.1677 -2.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6294 2.6621 -2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -2.6793 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 -3.5814 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.9865 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 -2.2143 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 -2.5890 5.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2859 -3.1652 5.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 -3.7112 5.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6653 -4.1322 7.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4096 -2.9971 8.1677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3466 -3.5597 9.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -2.7577 8.9665 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5874 -1.6949 10.0517 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0738 -0.3395 9.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6096 0.4706 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 0.5491 8.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 1.6797 8.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.0419 8.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 0.7656 8.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 -0.4946 8.5741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8488 -1.6697 7.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3146 -1.3220 6.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7756 -0.7997 6.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -0.1908 5.4654 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8121 0.2072 4.0399 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9338 -0.9427 2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4629 -1.2565 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 2.9389 -4.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4886 3.3260 -6.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 3.9387 -4.7823 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7715 3.6586 -5.7635 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3626 2.2274 -5.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8939 2.1243 -4.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 2.0130 -6.6504 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7250 3.0080 -6.3917 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.4349 3.8777 -5.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7368 3.4085 -3.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2004 4.9189 -4.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4646 4.4032 -8.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6392 3.2484 -9.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 2.8039 -9.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3952 0.9643 -8.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4776 1.2105 -7.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7394 0.6786 -5.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9192 -0.6107 -6.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1146 0.7419 -8.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5524 -0.8681 -8.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8806 -0.3908 -8.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4547 -1.4980 -6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 -0.4784 -4.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -0.9828 -6.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -0.5639 -4.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 2.2067 -7.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 0.5604 -7.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 0.8764 -8.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 -0.5679 -4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 -0.1675 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 5.1627 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 4.4608 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 1.5610 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 -2.4307 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 -2.1656 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 -1.1144 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 1.9433 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 3.6331 -3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 2.7446 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -3.9145 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -3.9721 4.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -3.5830 6.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -2.4244 4.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -4.6194 5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -3.4173 5.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -4.7722 7.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -4.8150 7.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 -3.8278 8.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -4.4637 9.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -2.8423 9.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -2.5108 8.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -3.6927 9.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 -1.5848 10.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -2.0746 10.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -0.0607 11.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 1.4460 10.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 0.6568 11.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3528 0.1906 8.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 1.0083 7.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 1.6768 8.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 0.4595 8.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 -0.6451 9.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -1.8515 7.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -1.4018 6.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -0.7822 5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 0.2302 6.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 0.7194 6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 -0.4647 5.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 0.7583 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 0.9456 3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -2.1761 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 -1.3613 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -0.4543 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 2.5325 -6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 3.5516 -6.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 4.2317 -5.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
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-5.0124 2.9502 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
19 62 1 0 0 0 0
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68 69 1 0 0 0 0
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55 54 1 0 0 0 0
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23 24 1 1 0 0 0
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32 33 1 0 0 0 0
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34 18 1 0 0 0 0
56 57 1 1 0 0 0
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55124 1 6 0 0 0
43107 1 0 0 0 0
43108 1 0 0 0 0
42105 1 0 0 0 0
42106 1 0 0 0 0
59130 1 0 0 0 0
59131 1 0 0 0 0
58128 1 0 0 0 0
58129 1 0 0 0 0
38101 1 0 0 0 0
27 94 1 0 0 0 0
20 92 1 0 0 0 0
17 91 1 0 0 0 0
16 90 1 0 0 0 0
65140 1 0 0 0 0
65141 1 0 0 0 0
64138 1 0 0 0 0
64139 1 0 0 0 0
12 85 1 0 0 0 0
12 86 1 0 0 0 0
11 83 1 0 0 0 0
11 84 1 0 0 0 0
68145 1 6 0 0 0
8 78 1 0 0 0 0
8 79 1 0 0 0 0
7 76 1 0 0 0 0
7 77 1 0 0 0 0
69146 1 0 0 0 0
69147 1 0 0 0 0
6 73 1 0 0 0 0
6 74 1 0 0 0 0
6 75 1 0 0 0 0
14 87 1 0 0 0 0
14 88 1 0 0 0 0
14 89 1 0 0 0 0
10 80 1 0 0 0 0
10 81 1 0 0 0 0
10 82 1 0 0 0 0
35 98 1 0 0 0 0
35 99 1 0 0 0 0
35100 1 0 0 0 0
24 93 1 0 0 0 0
63135 1 0 0 0 0
63136 1 0 0 0 0
63137 1 0 0 0 0
67142 1 0 0 0 0
67143 1 0 0 0 0
67144 1 0 0 0 0
31 95 1 0 0 0 0
31 96 1 0 0 0 0
31 97 1 0 0 0 0
41102 1 0 0 0 0
41103 1 0 0 0 0
41104 1 0 0 0 0
45109 1 0 0 0 0
45110 1 0 0 0 0
45111 1 0 0 0 0
49116 1 0 0 0 0
49117 1 0 0 0 0
49118 1 0 0 0 0
61132 1 0 0 0 0
61133 1 0 0 0 0
61134 1 0 0 0 0
57125 1 0 0 0 0
57126 1 0 0 0 0
57127 1 0 0 0 0
1 70 1 0 0 0 0
1 71 1 0 0 0 0
1 72 1 0 0 0 0
53119 1 0 0 0 0
53120 1 0 0 0 0
53121 1 0 0 0 0
M END
> <DATABASE_ID>
NP0029034
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]12OC3=C([H])C4=C(C(=O)C([H])=C5[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/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-59(12)35-15-16-40-53(6,36(35)30-44(62)60(59,65)68-39)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1
> <INCHI_KEY>
ZSUIKYWXQBBQHV-XPFLZTEOSA-N
> <FORMULA>
C60H78O9
> <MOLECULAR_WEIGHT>
943.275
> <EXACT_MASS>
942.564584092
> <JCHEM_ACCEPTOR_COUNT>
7
> <JCHEM_ATOM_COUNT>
147
> <JCHEM_AVERAGE_POLARIZABILITY>
108.96633463290948
> <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,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-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),42-heptaene-14,35-dicarboxylate
> <ALOGPS_LOGP>
8.15
> <JCHEM_LOGP>
11.800574115
> <ALOGPS_LOGS>
-7.36
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
11
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.285459170432386
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.034104682105525
> <JCHEM_PKA_STRONGEST_BASIC>
-4.749064214814151
> <JCHEM_POLAR_SURFACE_AREA>
125.43000000000002
> <JCHEM_REFRACTIVITY>
268.5526
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.08e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
14,35-dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-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),42-heptaene-14,35-dicarboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0029034 (xuxuarine E-alpha)
RDKit 3D
147157 0 0 0 0 0 0 0 0999 V2000
-8.5233 3.8914 -4.7733 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4834 3.1544 -5.4175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1200 3.6498 -6.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6202 4.6420 -7.1513 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9894 2.8095 -7.2595 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7391 3.3418 -8.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4287 1.3313 -7.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5695 0.4240 -6.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0523 0.5183 -6.7826 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8863 -0.0158 -8.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3050 -0.4678 -5.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8004 -0.2539 -5.6403 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2140 1.1800 -5.8768 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6837 1.2127 -7.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 1.4752 -4.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 0.4803 -4.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 0.7149 -3.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2391 1.9309 -3.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4405 3.0976 -3.5360 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5411 4.2565 -2.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4124 4.4123 -1.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 5.5418 -1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0502 3.1669 -1.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1918 3.5798 -0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0549 2.6409 -0.1614 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 1.3481 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6007 0.8773 1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7726 -0.4360 1.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6686 -1.2764 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -0.8021 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 -1.6798 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1945 0.5130 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 0.9152 -1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4187 2.1677 -2.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6294 2.6621 -2.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 -2.6793 1.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 -3.5814 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 -2.9865 2.9345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5426 -2.2143 3.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 -2.5890 5.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2859 -3.1652 5.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0581 -3.7112 5.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6653 -4.1322 7.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4096 -2.9971 8.1677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3466 -3.5597 9.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7136 -2.7577 8.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5874 -1.6949 10.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0738 -0.3395 9.5397 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6096 0.4706 10.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 0.5491 8.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 1.6797 8.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 -0.0419 8.9001 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4235 0.7656 8.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8680 -0.4946 8.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8488 -1.6697 7.5420 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3146 -1.3220 6.0585 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7756 -0.7997 6.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -0.1908 5.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8121 0.2072 4.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9338 -0.9427 2.9990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4629 -1.2565 2.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5525 2.9389 -4.8240 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4886 3.3260 -6.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6323 3.9387 -4.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7715 3.6586 -5.7635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3626 2.2274 -5.6097 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8939 2.1243 -4.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5531 2.0130 -6.6504 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7250 3.0080 -6.3917 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4349 3.8777 -5.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7368 3.4085 -3.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2004 4.9189 -4.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4646 4.4032 -8.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6392 3.2484 -9.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9318 2.8039 -9.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3952 0.9643 -8.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1146 0.7419 -8.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4547 -1.4980 -6.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 -0.4784 -4.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -0.9828 -6.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -0.5639 -4.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3904 2.2067 -7.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 0.5604 -7.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 0.8764 -8.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 -0.5679 -4.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 -0.1675 -3.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0204 5.1627 -3.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9541 4.4608 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 1.5610 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8748 -2.4307 -1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0791 -2.1656 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0471 -1.1144 -1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8856 1.9433 -3.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4527 3.6331 -3.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5224 2.7446 -2.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 -3.9145 3.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 -3.9721 4.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -3.5830 6.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -2.4244 4.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9968 -4.6194 5.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1142 -3.4173 5.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 -4.7722 7.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -4.8150 7.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5785 -3.8278 8.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -4.4637 9.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 -2.8423 9.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -2.5108 8.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -3.6927 9.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5567 -1.5848 10.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9174 -2.0746 10.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8301 -0.0607 11.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 1.4460 10.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4450 0.6568 11.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3528 0.1906 8.3866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 1.0083 7.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5552 1.6768 8.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6739 0.4595 8.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0237 -0.6451 9.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2295 -1.8515 7.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -1.4018 6.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 -0.7822 5.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8264 0.2302 6.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 0.7194 6.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 -0.4647 5.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 0.7583 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 0.9456 3.7029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -2.1761 1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2359 -1.3613 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8157 -0.4543 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2103 2.5325 -6.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 3.5516 -6.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0652 4.2317 -5.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 4.9567 -4.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 3.9767 -3.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 4.4148 -5.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3499 3.0676 -3.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0980 1.8972 -3.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 1.3645 -4.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1499 2.3042 -7.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3753 4.0373 -6.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0124 2.9502 -5.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
19 62 1 0
18 17 2 0
17 16 1 0
16 15 2 0
62 15 1 0
55 56 1 0
60 28 1 0
39 38 2 0
38 36 1 0
62 64 1 0
15 13 1 0
66 65 1 0
65 64 1 0
66 13 1 0
36 29 1 0
28 29 2 0
44 43 1 0
43 42 1 0
66 68 1 0
13 12 1 0
12 11 1 0
11 9 1 0
68 9 1 0
42 40 1 0
56 40 1 0
28 27 1 0
29 30 1 0
30 32 2 0
26 27 2 0
68 69 1 0
9 8 1 0
8 7 1 0
7 5 1 0
5 69 1 0
26 32 1 0
5 6 1 0
46 44 1 0
13 14 1 6
55 54 1 0
9 10 1 6
55 44 1 0
34 35 1 6
23 24 1 1
26 25 1 0
21 22 2 0
32 33 1 0
62 63 1 6
33 34 1 0
66 67 1 1
23 25 1 0
5 3 1 1
23 34 1 0
36 37 2 0
56 58 1 0
30 31 1 0
40 39 1 0
40 41 1 6
60 59 1 0
44 45 1 1
59 58 1 0
48 49 1 0
23 21 1 0
60 61 1 6
34 18 1 0
56 57 1 1
19 20 2 0
48 50 1 6
20 21 1 0
3 2 1 0
19 18 1 0
2 1 1 0
60 39 1 0
3 4 2 0
48 47 1 0
50 51 2 0
48 54 1 0
50 52 1 0
47 46 1 0
52 53 1 0
47114 1 0
47115 1 0
46112 1 0
46113 1 0
54122 1 0
54123 1 0
55124 1 6
43107 1 0
43108 1 0
42105 1 0
42106 1 0
59130 1 0
59131 1 0
58128 1 0
58129 1 0
38101 1 0
27 94 1 0
20 92 1 0
17 91 1 0
16 90 1 0
65140 1 0
65141 1 0
64138 1 0
64139 1 0
12 85 1 0
12 86 1 0
11 83 1 0
11 84 1 0
68145 1 6
8 78 1 0
8 79 1 0
7 76 1 0
7 77 1 0
69146 1 0
69147 1 0
6 73 1 0
6 74 1 0
6 75 1 0
14 87 1 0
14 88 1 0
14 89 1 0
10 80 1 0
10 81 1 0
10 82 1 0
35 98 1 0
35 99 1 0
35100 1 0
24 93 1 0
63135 1 0
63136 1 0
63137 1 0
67142 1 0
67143 1 0
67144 1 0
31 95 1 0
31 96 1 0
31 97 1 0
41102 1 0
41103 1 0
41104 1 0
45109 1 0
45110 1 0
45111 1 0
49116 1 0
49117 1 0
49118 1 0
61132 1 0
61133 1 0
61134 1 0
57125 1 0
57126 1 0
57127 1 0
1 70 1 0
1 71 1 0
1 72 1 0
53119 1 0
53120 1 0
53121 1 0
M END
PDB for NP0029034 (xuxuarine E-alpha)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 -8.523 3.891 -4.773 0.00 0.00 C+0 HETATM 2 O UNK 0 -7.483 3.154 -5.418 0.00 0.00 O+0 HETATM 3 C UNK 0 -7.120 3.650 -6.637 0.00 0.00 C+0 HETATM 4 O UNK 0 -7.620 4.642 -7.151 0.00 0.00 O+0 HETATM 5 C UNK 0 -5.989 2.809 -7.260 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.739 3.342 -8.685 0.00 0.00 C+0 HETATM 7 C UNK 0 -6.429 1.331 -7.326 0.00 0.00 C+0 HETATM 8 C UNK 0 -5.569 0.424 -6.445 0.00 0.00 C+0 HETATM 9 C UNK 0 -4.052 0.518 -6.783 0.00 0.00 C+0 HETATM 10 C UNK 0 -3.886 -0.016 -8.235 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.305 -0.468 -5.859 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.800 -0.254 -5.640 0.00 0.00 C+0 HETATM 13 C UNK 0 -1.214 1.180 -5.877 0.00 0.00 C+0 HETATM 14 C UNK 0 -0.684 1.213 -7.338 0.00 0.00 C+0 HETATM 15 C UNK 0 0.051 1.475 -4.999 0.00 0.00 C+0 HETATM 16 C UNK 0 0.759 0.480 -4.424 0.00 0.00 C+0 HETATM 17 C UNK 0 1.915 0.715 -3.603 0.00 0.00 C+0 HETATM 18 C UNK 0 2.239 1.931 -3.132 0.00 0.00 C+0 HETATM 19 C UNK 0 1.440 3.098 -3.536 0.00 0.00 C+0 HETATM 20 C UNK 0 1.541 4.256 -2.857 0.00 0.00 C+0 HETATM 21 C UNK 0 2.412 4.412 -1.670 0.00 0.00 C+0 HETATM 22 O UNK 0 2.593 5.542 -1.206 0.00 0.00 O+0 HETATM 23 C UNK 0 3.050 3.167 -1.046 0.00 0.00 C+0 HETATM 24 O UNK 0 4.192 3.580 -0.282 0.00 0.00 O+0 HETATM 25 O UNK 0 2.055 2.641 -0.161 0.00 0.00 O+0 HETATM 26 C UNK 0 2.309 1.348 0.202 0.00 0.00 C+0 HETATM 27 C UNK 0 1.601 0.877 1.304 0.00 0.00 C+0 HETATM 28 C UNK 0 1.773 -0.436 1.789 0.00 0.00 C+0 HETATM 29 C UNK 0 2.669 -1.276 1.096 0.00 0.00 C+0 HETATM 30 C UNK 0 3.411 -0.802 -0.021 0.00 0.00 C+0 HETATM 31 C UNK 0 4.401 -1.680 -0.747 0.00 0.00 C+0 HETATM 32 C UNK 0 3.195 0.513 -0.471 0.00 0.00 C+0 HETATM 33 O UNK 0 3.868 0.915 -1.596 0.00 0.00 O+0 HETATM 34 C UNK 0 3.419 2.168 -2.170 0.00 0.00 C+0 HETATM 35 C UNK 0 4.629 2.662 -2.988 0.00 0.00 C+0 HETATM 36 C UNK 0 2.806 -2.679 1.557 0.00 0.00 C+0 HETATM 37 O UNK 0 3.264 -3.581 0.867 0.00 0.00 O+0 HETATM 38 C UNK 0 2.385 -2.986 2.934 0.00 0.00 C+0 HETATM 39 C UNK 0 1.543 -2.214 3.646 0.00 0.00 C+0 HETATM 40 C UNK 0 1.160 -2.589 5.120 0.00 0.00 C+0 HETATM 41 C UNK 0 -0.286 -3.165 5.076 0.00 0.00 C+0 HETATM 42 C UNK 0 2.058 -3.711 5.728 0.00 0.00 C+0 HETATM 43 C UNK 0 1.665 -4.132 7.142 0.00 0.00 C+0 HETATM 44 C UNK 0 1.410 -2.997 8.168 0.00 0.00 C+0 HETATM 45 C UNK 0 0.347 -3.560 9.162 0.00 0.00 C+0 HETATM 46 C UNK 0 2.714 -2.758 8.966 0.00 0.00 C+0 HETATM 47 C UNK 0 2.587 -1.695 10.052 0.00 0.00 C+0 HETATM 48 C UNK 0 2.074 -0.340 9.540 0.00 0.00 C+0 HETATM 49 C UNK 0 1.610 0.471 10.778 0.00 0.00 C+0 HETATM 50 C UNK 0 3.158 0.549 8.912 0.00 0.00 C+0 HETATM 51 O UNK 0 2.941 1.680 8.487 0.00 0.00 O+0 HETATM 52 O UNK 0 4.382 -0.042 8.900 0.00 0.00 O+0 HETATM 53 C UNK 0 5.423 0.766 8.348 0.00 0.00 C+0 HETATM 54 C UNK 0 0.868 -0.495 8.574 0.00 0.00 C+0 HETATM 55 C UNK 0 0.849 -1.670 7.542 0.00 0.00 C+0 HETATM 56 C UNK 0 1.315 -1.322 6.059 0.00 0.00 C+0 HETATM 57 C UNK 0 2.776 -0.800 6.035 0.00 0.00 C+0 HETATM 58 C UNK 0 0.423 -0.191 5.465 0.00 0.00 C+0 HETATM 59 C UNK 0 0.812 0.207 4.040 0.00 0.00 C+0 HETATM 60 C UNK 0 0.934 -0.943 2.999 0.00 0.00 C+0 HETATM 61 C UNK 0 -0.463 -1.256 2.404 0.00 0.00 C+0 HETATM 62 C UNK 0 0.553 2.939 -4.824 0.00 0.00 C+0 HETATM 63 C UNK 0 1.489 3.326 -6.001 0.00 0.00 C+0 HETATM 64 C UNK 0 -0.632 3.939 -4.782 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.772 3.659 -5.763 0.00 0.00 C+0 HETATM 66 C UNK 0 -2.363 2.227 -5.610 0.00 0.00 C+0 HETATM 67 C UNK 0 -2.894 2.124 -4.142 0.00 0.00 C+0 HETATM 68 C UNK 0 -3.553 2.013 -6.650 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.725 3.008 -6.392 0.00 0.00 C+0 HETATM 70 H UNK 0 -9.435 3.878 -5.379 0.00 0.00 H+0 HETATM 71 H UNK 0 -8.737 3.409 -3.816 0.00 0.00 H+0 HETATM 72 H UNK 0 -8.200 4.919 -4.579 0.00 0.00 H+0 HETATM 73 H UNK 0 -5.465 4.403 -8.671 0.00 0.00 H+0 HETATM 74 H UNK 0 -6.639 3.248 -9.304 0.00 0.00 H+0 HETATM 75 H UNK 0 -4.932 2.804 -9.188 0.00 0.00 H+0 HETATM 76 H UNK 0 -6.395 0.964 -8.359 0.00 0.00 H+0 HETATM 77 H UNK 0 -7.478 1.210 -7.027 0.00 0.00 H+0 HETATM 78 H UNK 0 -5.739 0.679 -5.391 0.00 0.00 H+0 HETATM 79 H UNK 0 -5.919 -0.611 -6.559 0.00 0.00 H+0 HETATM 80 H UNK 0 -4.115 0.742 -8.988 0.00 0.00 H+0 HETATM 81 H UNK 0 -4.552 -0.868 -8.419 0.00 0.00 H+0 HETATM 82 H UNK 0 -2.881 -0.391 -8.434 0.00 0.00 H+0 HETATM 83 H UNK 0 -3.455 -1.498 -6.213 0.00 0.00 H+0 HETATM 84 H UNK 0 -3.785 -0.478 -4.872 0.00 0.00 H+0 HETATM 85 H UNK 0 -1.254 -0.983 -6.254 0.00 0.00 H+0 HETATM 86 H UNK 0 -1.627 -0.564 -4.601 0.00 0.00 H+0 HETATM 87 H UNK 0 -0.390 2.207 -7.672 0.00 0.00 H+0 HETATM 88 H UNK 0 0.191 0.560 -7.457 0.00 0.00 H+0 HETATM 89 H UNK 0 -1.415 0.876 -8.067 0.00 0.00 H+0 HETATM 90 H UNK 0 0.508 -0.568 -4.554 0.00 0.00 H+0 HETATM 91 H UNK 0 2.491 -0.168 -3.333 0.00 0.00 H+0 HETATM 92 H UNK 0 1.020 5.163 -3.142 0.00 0.00 H+0 HETATM 93 H UNK 0 3.954 4.461 0.068 0.00 0.00 H+0 HETATM 94 H UNK 0 0.898 1.561 1.775 0.00 0.00 H+0 HETATM 95 H UNK 0 3.875 -2.431 -1.344 0.00 0.00 H+0 HETATM 96 H UNK 0 5.079 -2.166 -0.038 0.00 0.00 H+0 HETATM 97 H UNK 0 5.047 -1.114 -1.427 0.00 0.00 H+0 HETATM 98 H UNK 0 4.886 1.943 -3.776 0.00 0.00 H+0 HETATM 99 H UNK 0 4.453 3.633 -3.462 0.00 0.00 H+0 HETATM 100 H UNK 0 5.522 2.745 -2.358 0.00 0.00 H+0 HETATM 101 H UNK 0 2.809 -3.914 3.297 0.00 0.00 H+0 HETATM 102 H UNK 0 -0.360 -3.972 4.337 0.00 0.00 H+0 HETATM 103 H UNK 0 -0.616 -3.583 6.030 0.00 0.00 H+0 HETATM 104 H UNK 0 -1.042 -2.424 4.828 0.00 0.00 H+0 HETATM 105 H UNK 0 1.997 -4.619 5.114 0.00 0.00 H+0 HETATM 106 H UNK 0 3.114 -3.417 5.722 0.00 0.00 H+0 HETATM 107 H UNK 0 0.777 -4.772 7.062 0.00 0.00 H+0 HETATM 108 H UNK 0 2.438 -4.815 7.521 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.579 -3.828 8.637 0.00 0.00 H+0 HETATM 110 H UNK 0 0.715 -4.464 9.661 0.00 0.00 H+0 HETATM 111 H UNK 0 0.069 -2.842 9.938 0.00 0.00 H+0 HETATM 112 H UNK 0 3.543 -2.511 8.300 0.00 0.00 H+0 HETATM 113 H UNK 0 3.019 -3.693 9.457 0.00 0.00 H+0 HETATM 114 H UNK 0 3.557 -1.585 10.555 0.00 0.00 H+0 HETATM 115 H UNK 0 1.917 -2.075 10.833 0.00 0.00 H+0 HETATM 116 H UNK 0 0.830 -0.061 11.336 0.00 0.00 H+0 HETATM 117 H UNK 0 1.200 1.446 10.490 0.00 0.00 H+0 HETATM 118 H UNK 0 2.445 0.657 11.464 0.00 0.00 H+0 HETATM 119 H UNK 0 6.353 0.191 8.387 0.00 0.00 H+0 HETATM 120 H UNK 0 5.210 1.008 7.303 0.00 0.00 H+0 HETATM 121 H UNK 0 5.555 1.677 8.940 0.00 0.00 H+0 HETATM 122 H UNK 0 0.674 0.460 8.077 0.00 0.00 H+0 HETATM 123 H UNK 0 -0.024 -0.645 9.201 0.00 0.00 H+0 HETATM 124 H UNK 0 -0.230 -1.851 7.410 0.00 0.00 H+0 HETATM 125 H UNK 0 3.456 -1.402 6.632 0.00 0.00 H+0 HETATM 126 H UNK 0 3.205 -0.782 5.028 0.00 0.00 H+0 HETATM 127 H UNK 0 2.826 0.230 6.391 0.00 0.00 H+0 HETATM 128 H UNK 0 0.500 0.719 6.070 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.636 -0.465 5.497 0.00 0.00 H+0 HETATM 130 H UNK 0 1.761 0.758 4.096 0.00 0.00 H+0 HETATM 131 H UNK 0 0.072 0.946 3.703 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.449 -2.176 1.806 0.00 0.00 H+0 HETATM 133 H UNK 0 -1.236 -1.361 3.165 0.00 0.00 H+0 HETATM 134 H UNK 0 -0.816 -0.454 1.743 0.00 0.00 H+0 HETATM 135 H UNK 0 2.210 2.533 -6.228 0.00 0.00 H+0 HETATM 136 H UNK 0 0.941 3.552 -6.918 0.00 0.00 H+0 HETATM 137 H UNK 0 2.065 4.232 -5.773 0.00 0.00 H+0 HETATM 138 H UNK 0 -0.273 4.957 -4.987 0.00 0.00 H+0 HETATM 139 H UNK 0 -1.055 3.977 -3.770 0.00 0.00 H+0 HETATM 140 H UNK 0 -2.541 4.415 -5.571 0.00 0.00 H+0 HETATM 141 H UNK 0 -1.439 3.842 -6.790 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.350 3.068 -3.818 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.098 1.897 -3.426 0.00 0.00 H+0 HETATM 144 H UNK 0 -3.664 1.365 -4.011 0.00 0.00 H+0 HETATM 145 H UNK 0 -3.150 2.304 -7.630 0.00 0.00 H+0 HETATM 146 H UNK 0 -4.375 4.037 -6.535 0.00 0.00 H+0 HETATM 147 H UNK 0 -5.012 2.950 -5.336 0.00 0.00 H+0 CONECT 1 2 70 71 72 CONECT 2 3 1 CONECT 3 5 2 4 CONECT 4 3 CONECT 5 7 69 6 3 CONECT 6 5 73 74 75 CONECT 7 8 5 76 77 CONECT 8 9 7 78 79 CONECT 9 11 68 8 10 CONECT 10 9 80 81 82 CONECT 11 12 9 83 84 CONECT 12 13 11 85 86 CONECT 13 15 66 12 14 CONECT 14 13 87 88 89 CONECT 15 16 62 13 CONECT 16 17 15 90 CONECT 17 18 16 91 CONECT 18 17 34 19 CONECT 19 62 20 18 CONECT 20 19 21 92 CONECT 21 22 23 20 CONECT 22 21 CONECT 23 24 25 34 21 CONECT 24 23 93 CONECT 25 26 23 CONECT 26 27 32 25 CONECT 27 28 26 94 CONECT 28 60 29 27 CONECT 29 36 28 30 CONECT 30 29 32 31 CONECT 31 30 95 96 97 CONECT 32 30 26 33 CONECT 33 32 34 CONECT 34 35 33 23 18 CONECT 35 34 98 99 100 CONECT 36 38 29 37 CONECT 37 36 CONECT 38 39 36 101 CONECT 39 38 40 60 CONECT 40 42 56 39 41 CONECT 41 40 102 103 104 CONECT 42 43 40 105 106 CONECT 43 44 42 107 108 CONECT 44 43 46 55 45 CONECT 45 44 109 110 111 CONECT 46 44 47 112 113 CONECT 47 48 46 114 115 CONECT 48 49 50 47 54 CONECT 49 48 116 117 118 CONECT 50 48 51 52 CONECT 51 50 CONECT 52 50 53 CONECT 53 52 119 120 121 CONECT 54 55 48 122 123 CONECT 55 56 54 44 124 CONECT 56 55 40 58 57 CONECT 57 56 125 126 127 CONECT 58 56 59 128 129 CONECT 59 60 58 130 131 CONECT 60 28 59 61 39 CONECT 61 60 132 133 134 CONECT 62 19 15 64 63 CONECT 63 62 135 136 137 CONECT 64 62 65 138 139 CONECT 65 66 64 140 141 CONECT 66 65 13 68 67 CONECT 67 66 142 143 144 CONECT 68 66 9 69 145 CONECT 69 68 5 146 147 CONECT 70 1 CONECT 71 1 CONECT 72 1 CONECT 73 6 CONECT 74 6 CONECT 75 6 CONECT 76 7 CONECT 77 7 CONECT 78 8 CONECT 79 8 CONECT 80 10 CONECT 81 10 CONECT 82 10 CONECT 83 11 CONECT 84 11 CONECT 85 12 CONECT 86 12 CONECT 87 14 CONECT 88 14 CONECT 89 14 CONECT 90 16 CONECT 91 17 CONECT 92 20 CONECT 93 24 CONECT 94 27 CONECT 95 31 CONECT 96 31 CONECT 97 31 CONECT 98 35 CONECT 99 35 CONECT 100 35 CONECT 101 38 CONECT 102 41 CONECT 103 41 CONECT 104 41 CONECT 105 42 CONECT 106 42 CONECT 107 43 CONECT 108 43 CONECT 109 45 CONECT 110 45 CONECT 111 45 CONECT 112 46 CONECT 113 46 CONECT 114 47 CONECT 115 47 CONECT 116 49 CONECT 117 49 CONECT 118 49 CONECT 119 53 CONECT 120 53 CONECT 121 53 CONECT 122 54 CONECT 123 54 CONECT 124 55 CONECT 125 57 CONECT 126 57 CONECT 127 57 CONECT 128 58 CONECT 129 58 CONECT 130 59 CONECT 131 59 CONECT 132 61 CONECT 133 61 CONECT 134 61 CONECT 135 63 CONECT 136 63 CONECT 137 63 CONECT 138 64 CONECT 139 64 CONECT 140 65 CONECT 141 65 CONECT 142 67 CONECT 143 67 CONECT 144 67 CONECT 145 68 CONECT 146 69 CONECT 147 69 MASTER 0 0 0 0 0 0 0 0 147 0 314 0 END SMILES for NP0029034 (xuxuarine E-alpha)[H]O[C@]12OC3=C([H])C4=C(C(=O)C([H])=C5[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 NP0029034 (xuxuarine E-alpha)InChI=1S/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-59(12)35-15-16-40-53(6,36(35)30-44(62)60(59,65)68-39)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1 3D Structure for NP0029034 (xuxuarine E-alpha) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C60H78O9 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 943.2750 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 942.56458 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 14,35-dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-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),42-heptaene-14,35-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 14,35-dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23,44-dioxo-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),42-heptaene-14,35-dicarboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]O[C@]12OC3=C([H])C4=C(C(=O)C([H])=C5[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/C60H78O9/c1-34-45-37(54(7)24-28-58(11)43-33-52(5,48(64)67-14)20-18-50(43,3)22-26-56(58,9)41(54)31-38(45)61)29-39-46(34)69-59(12)35-15-16-40-53(6,36(35)30-44(62)60(59,65)68-39)23-27-57(10)42-32-51(4,47(63)66-13)19-17-49(42,2)21-25-55(40,57)8/h15-16,29-31,42-43,65H,17-28,32-33H2,1-14H3/t42-,43-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ZSUIKYWXQBBQHV-XPFLZTEOSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10269556 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21635796 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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