Showing NP-Card for Zeamine I (NP0011460)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 21:08:35 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:09:00 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011460 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Zeamine I | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas![]() | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Zeamine I is found in Serratia and Serratia plymuthica. Zeamine I was first documented in 2013 (PMID: 23349809). Based on a literature review very few articles have been published on 4-amino-3-hydroxy-5-methyl-N-(11,19,27,35-tetraamino-3-hydroxytetracontyl)hexanimidic acid (PMID: 25452285). | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure | MOL for NP0011460 (Zeamine I)
Mrv1652307012121543D
156155 0 0 0 0 999 V2000
18.0939 1.0193 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6394 -0.3661 -1.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9676 -0.9975 -0.1058 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5077 -2.3698 -0.4201 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5670 -2.5832 -1.5307 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2199 -1.9840 -1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4655 -2.4215 -0.3414 N 0 0 1 0 0 0 0 0 0 0 0 0
14.0879 -0.5365 -1.7896 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7059 0.0178 -1.7756 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9357 -0.0924 -0.5201 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5472 0.5653 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7191 0.3957 1.9123 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3086 1.0060 1.8038 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4389 2.4537 1.5546 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2894 3.3401 1.5130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7581 4.7191 1.1873 N 0 0 1 0 0 0 0 0 0 0 0 0
8.0100 3.0535 0.9039 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1823 1.8940 1.4614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8926 2.0674 2.9011 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1254 0.9807 3.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7357 0.6556 3.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2881 0.2849 1.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8031 -0.1154 1.9923 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2998 -0.5517 0.6374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9099 -0.9456 0.8764 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3602 0.5622 -0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5567 1.7487 -0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0877 1.7612 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6270 1.6005 -1.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6124 0.4318 -2.2642 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2161 -0.8502 -1.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7278 -0.7412 -1.6110 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2720 -2.0700 -1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9897 -3.1119 -2.1762 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.7929 -2.0536 -0.9527 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4283 -1.6923 -2.2489 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9311 -1.7113 -2.2045 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3642 -3.0995 -1.8277 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.8385 -3.2484 -1.8686 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.5352 -2.2975 -0.9223 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.0389 -2.5292 -1.0136 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7977 -1.6413 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3881 -1.8694 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6766 -0.2027 -0.4842 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5103 0.6840 0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9017 0.3237 0.3293 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8836 0.9922 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5673 1.9078 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3037 0.5419 0.9039 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.1953 1.4139 1.7196 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0745 2.7368 1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.6346 0.9373 1.7216 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.7629 -0.4149 2.1450 N 0 0 2 0 0 0 0 0 0 0 0 0
-19.3169 1.1492 0.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3880 2.5928 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7464 0.6498 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0588 1.2237 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3628 1.7782 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2918 1.1448 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9448 -0.2660 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5163 -1.0017 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2984 -0.3142 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8368 -1.1478 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4515 -2.9654 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1570 -2.8774 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0403 -2.2551 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4234 -3.7003 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6586 -2.5127 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2734 -3.4566 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0304 -2.3641 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7861 0.1131 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4555 -0.3925 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1291 -0.5387 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7743 1.0955 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9667 0.4926 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5501 -1.1085 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8307 1.6251 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5160 0.0560 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2101 0.9301 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5966 -0.6942 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8107 0.7991 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8082 0.4864 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0228 2.5473 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2181 2.8276 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0246 3.5286 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5929 4.6494 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9811 5.2769 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 3.9507 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0239 2.9746 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1984 1.9008 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6359 0.9421 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3961 3.0830 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8366 2.1805 3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7477 0.0077 3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 1.0177 4.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 -0.2570 3.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 1.4871 3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8639 -0.4394 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 1.2350 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 0.7487 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7089 -0.8990 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 -1.4310 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -1.9863 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 -0.7492 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 0.8817 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 0.1219 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 2.5792 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 2.1205 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 1.0935 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 2.7897 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 2.5051 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 1.8289 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 0.1901 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 0.7325 -3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7035 -1.4687 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 -1.5038 -2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1686 -0.4489 -2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 0.0008 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 -2.4188 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -3.8576 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -2.7434 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 -3.0432 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 -1.2939 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1124 -2.3699 -3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 -0.6468 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2969 -1.4664 -3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2908 -0.9885 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0035 -3.3305 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8517 -3.8280 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2251 -3.0110 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1563 -4.2963 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2989 -1.2746 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2000 -2.5323 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2044 -3.6140 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3484 -2.3487 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8943 -1.9296 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9532 -2.7468 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0095 -0.0794 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6228 0.1151 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3808 1.7259 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1715 0.4924 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1955 -0.4370 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3159 -0.5216 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5131 0.6547 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8910 1.4058 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3922 3.3742 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1739 1.5851 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4255 -1.1353 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6609 -0.6462 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.8789 0.5109 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.2983 2.7858 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4954 3.2531 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5421 2.8835 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1984 0.9700 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.7390 -0.4331 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3715 1.0786 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
1 59 1 0 0 0 0
2 60 1 0 0 0 0
2 61 1 0 0 0 0
3 62 1 0 0 0 0
3 63 1 0 0 0 0
4 64 1 0 0 0 0
4 65 1 0 0 0 0
5 66 1 0 0 0 0
5 67 1 0 0 0 0
6 68 1 6 0 0 0
7 69 1 0 0 0 0
7 70 1 0 0 0 0
8 71 1 0 0 0 0
8 72 1 0 0 0 0
9 73 1 0 0 0 0
9 74 1 0 0 0 0
10 75 1 0 0 0 0
10 76 1 0 0 0 0
11 77 1 0 0 0 0
11 78 1 0 0 0 0
12 79 1 0 0 0 0
12 80 1 0 0 0 0
13 81 1 0 0 0 0
13 82 1 0 0 0 0
14 83 1 0 0 0 0
14 84 1 0 0 0 0
15 85 1 1 0 0 0
16 86 1 0 0 0 0
16 87 1 0 0 0 0
17 88 1 0 0 0 0
17 89 1 0 0 0 0
18 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 0 0 0 0
19 93 1 0 0 0 0
20 94 1 0 0 0 0
20 95 1 0 0 0 0
21 96 1 0 0 0 0
21 97 1 0 0 0 0
22 98 1 0 0 0 0
22 99 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 6 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 0 0 0 0
28110 1 0 0 0 0
29111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 1 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
35123 1 0 0 0 0
36124 1 0 0 0 0
36125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
40133 1 0 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
42136 1 1 0 0 0
43137 1 0 0 0 0
44138 1 0 0 0 0
44139 1 0 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
46142 1 0 0 0 0
49143 1 0 0 0 0
49144 1 0 0 0 0
50145 1 1 0 0 0
51146 1 0 0 0 0
52147 1 1 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
54150 1 6 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
55153 1 0 0 0 0
56154 1 0 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
M END
3D MOL for NP0011460 (Zeamine I)
RDKit 3D
156155 0 0 0 0 0 0 0 0999 V2000
18.0939 1.0193 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6394 -0.3661 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9676 -0.9975 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5077 -2.3698 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5670 -2.5832 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2199 -1.9840 -1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4655 -2.4215 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0879 -0.5365 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7059 0.0178 -1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 -0.0924 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5472 0.5653 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7191 0.3957 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3086 1.0060 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4389 2.4537 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2894 3.3401 1.5130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7581 4.7191 1.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0100 3.0535 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 1.8940 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8926 2.0674 2.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1254 0.9807 3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 0.6556 3.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 0.2849 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -0.1154 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 -0.5517 0.6374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9099 -0.9456 0.8764 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 0.5622 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 1.7487 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 1.7612 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 1.6005 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 0.4318 -2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 -0.8502 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 -0.7412 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -2.0700 -1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9897 -3.1119 -2.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 -2.0536 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 -1.6923 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9311 -1.7113 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3642 -3.0995 -1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8385 -3.2484 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5352 -2.2975 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0389 -2.5292 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7977 -1.6413 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3881 -1.8694 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6766 -0.2027 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5103 0.6840 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9017 0.3237 0.3293 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8836 0.9922 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5673 1.9078 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3037 0.5419 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1953 1.4139 1.7196 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0745 2.7368 1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.6346 0.9373 1.7216 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.7629 -0.4149 2.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.3169 1.1492 0.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3880 2.5928 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7464 0.6498 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0588 1.2237 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3628 1.7782 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2918 1.1448 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9448 -0.2660 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5163 -1.0017 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0228 2.5473 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2181 2.8276 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.5929 4.6494 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9811 5.2769 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
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8.0239 2.9746 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1984 1.9008 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6359 0.9421 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3961 3.0830 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.4581 -0.2570 3.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
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4.2109 1.2350 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 0.7487 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7089 -0.8990 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 -1.4310 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -1.9863 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 -0.7492 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 0.8817 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 0.1219 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 2.5792 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 2.1205 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3659 0.1901 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.1686 -0.4489 -2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 0.0008 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
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25103 1 0
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30113 1 0
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55151 1 0
55152 1 0
55153 1 0
56154 1 0
56155 1 0
56156 1 0
M END
3D SDF for NP0011460 (Zeamine I)
Mrv1652307012121543D
156155 0 0 0 0 999 V2000
18.0939 1.0193 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6394 -0.3661 -1.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9676 -0.9975 -0.1058 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5077 -2.3698 -0.4201 C 0 0 1 0 0 0 0 0 0 0 0 0
15.5670 -2.5832 -1.5307 C 0 0 1 0 0 0 0 0 0 0 0 0
14.2199 -1.9840 -1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4655 -2.4215 -0.3414 N 0 0 1 0 0 0 0 0 0 0 0 0
14.0879 -0.5365 -1.7896 C 0 0 1 0 0 0 0 0 0 0 0 0
12.7059 0.0178 -1.7756 C 0 0 2 0 0 0 0 0 0 0 0 0
11.9357 -0.0924 -0.5201 C 0 0 1 0 0 0 0 0 0 0 0 0
12.5472 0.5653 0.6880 C 0 0 2 0 0 0 0 0 0 0 0 0
11.7191 0.3957 1.9123 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3086 1.0060 1.8038 C 0 0 2 0 0 0 0 0 0 0 0 0
10.4389 2.4537 1.5546 C 0 0 2 0 0 0 0 0 0 0 0 0
9.2894 3.3401 1.5130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7581 4.7191 1.1873 N 0 0 1 0 0 0 0 0 0 0 0 0
8.0100 3.0535 0.9039 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1823 1.8940 1.4614 C 0 0 1 0 0 0 0 0 0 0 0 0
6.8926 2.0674 2.9011 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1254 0.9807 3.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7357 0.6556 3.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2881 0.2849 1.8711 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8031 -0.1154 1.9923 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2998 -0.5517 0.6374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9099 -0.9456 0.8764 N 0 0 1 0 0 0 0 0 0 0 0 0
2.3602 0.5622 -0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5567 1.7487 -0.1132 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0877 1.7612 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6270 1.6005 -1.4138 C 0 0 2 0 0 0 0 0 0 0 0 0
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-11.3881 -1.8694 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6766 -0.2027 -0.4842 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.5103 0.6840 0.4360 C 0 0 2 0 0 0 0 0 0 0 0 0
-13.9017 0.3237 0.3293 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8836 0.9922 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5673 1.9078 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3037 0.5419 0.9039 C 0 0 2 0 0 0 0 0 0 0 0 0
-17.1953 1.4139 1.7196 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0745 2.7368 1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.6346 0.9373 1.7216 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.7629 -0.4149 2.1450 N 0 0 2 0 0 0 0 0 0 0 0 0
-19.3169 1.1492 0.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3880 2.5928 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
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19.0588 1.2237 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3628 1.7782 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2918 1.1448 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9448 -0.2660 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5163 -1.0017 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2984 -0.3142 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8368 -1.1478 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4515 -2.9654 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1570 -2.8774 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0403 -2.2551 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4234 -3.7003 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6586 -2.5127 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2734 -3.4566 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0304 -2.3641 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7861 0.1131 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4555 -0.3925 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1291 -0.5387 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7743 1.0955 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9667 0.4926 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
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13.5160 0.0560 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2101 0.9301 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5966 -0.6942 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.0228 2.5473 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2181 2.8276 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0246 3.5286 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5929 4.6494 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9811 5.2769 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 3.9507 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0239 2.9746 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1984 1.9008 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6359 0.9421 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3961 3.0830 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8366 2.1805 3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7477 0.0077 3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 1.0177 4.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 -0.2570 3.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 1.4871 3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8639 -0.4394 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 1.2350 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 0.7487 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7089 -0.8990 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 -1.4310 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -1.9863 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 -0.7492 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 0.8817 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 0.1219 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 2.5792 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 2.1205 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 1.0935 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3659 0.1901 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
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-20.7390 -0.4331 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3715 1.0786 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
39 40 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
44 45 1 0 0 0 0
45 46 1 0 0 0 0
46 47 1 0 0 0 0
47 48 2 0 0 0 0
47 49 1 0 0 0 0
49 50 1 0 0 0 0
50 51 1 0 0 0 0
50 52 1 0 0 0 0
52 53 1 0 0 0 0
52 54 1 0 0 0 0
54 55 1 0 0 0 0
54 56 1 0 0 0 0
1 57 1 0 0 0 0
1 58 1 0 0 0 0
1 59 1 0 0 0 0
2 60 1 0 0 0 0
2 61 1 0 0 0 0
3 62 1 0 0 0 0
3 63 1 0 0 0 0
4 64 1 0 0 0 0
4 65 1 0 0 0 0
5 66 1 0 0 0 0
5 67 1 0 0 0 0
6 68 1 6 0 0 0
7 69 1 0 0 0 0
7 70 1 0 0 0 0
8 71 1 0 0 0 0
8 72 1 0 0 0 0
9 73 1 0 0 0 0
9 74 1 0 0 0 0
10 75 1 0 0 0 0
10 76 1 0 0 0 0
11 77 1 0 0 0 0
11 78 1 0 0 0 0
12 79 1 0 0 0 0
12 80 1 0 0 0 0
13 81 1 0 0 0 0
13 82 1 0 0 0 0
14 83 1 0 0 0 0
14 84 1 0 0 0 0
15 85 1 1 0 0 0
16 86 1 0 0 0 0
16 87 1 0 0 0 0
17 88 1 0 0 0 0
17 89 1 0 0 0 0
18 90 1 0 0 0 0
18 91 1 0 0 0 0
19 92 1 0 0 0 0
19 93 1 0 0 0 0
20 94 1 0 0 0 0
20 95 1 0 0 0 0
21 96 1 0 0 0 0
21 97 1 0 0 0 0
22 98 1 0 0 0 0
22 99 1 0 0 0 0
23100 1 0 0 0 0
23101 1 0 0 0 0
24102 1 6 0 0 0
25103 1 0 0 0 0
25104 1 0 0 0 0
26105 1 0 0 0 0
26106 1 0 0 0 0
27107 1 0 0 0 0
27108 1 0 0 0 0
28109 1 0 0 0 0
28110 1 0 0 0 0
29111 1 0 0 0 0
29112 1 0 0 0 0
30113 1 0 0 0 0
30114 1 0 0 0 0
31115 1 0 0 0 0
31116 1 0 0 0 0
32117 1 0 0 0 0
32118 1 0 0 0 0
33119 1 1 0 0 0
34120 1 0 0 0 0
34121 1 0 0 0 0
35122 1 0 0 0 0
35123 1 0 0 0 0
36124 1 0 0 0 0
36125 1 0 0 0 0
37126 1 0 0 0 0
37127 1 0 0 0 0
38128 1 0 0 0 0
38129 1 0 0 0 0
39130 1 0 0 0 0
39131 1 0 0 0 0
40132 1 0 0 0 0
40133 1 0 0 0 0
41134 1 0 0 0 0
41135 1 0 0 0 0
42136 1 1 0 0 0
43137 1 0 0 0 0
44138 1 0 0 0 0
44139 1 0 0 0 0
45140 1 0 0 0 0
45141 1 0 0 0 0
46142 1 0 0 0 0
49143 1 0 0 0 0
49144 1 0 0 0 0
50145 1 1 0 0 0
51146 1 0 0 0 0
52147 1 1 0 0 0
53148 1 0 0 0 0
53149 1 0 0 0 0
54150 1 6 0 0 0
55151 1 0 0 0 0
55152 1 0 0 0 0
55153 1 0 0 0 0
56154 1 0 0 0 0
56155 1 0 0 0 0
56156 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011460
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C47H100N6O3/c1-4-5-18-27-40(48)28-19-10-6-11-20-29-41(49)30-21-12-7-13-22-31-42(50)32-23-14-8-15-24-33-43(51)34-25-16-9-17-26-35-44(54)36-37-53-46(56)38-45(55)47(52)39(2)3/h39-45,47,54-55H,4-38,48-52H2,1-3H3,(H,53,56)/t40-,41-,42-,43+,44-,45-,47-/m1/s1
> <INCHI_KEY>
UAOMSZIJNSGZFX-UHFFFAOYSA-N
> <FORMULA>
C47H100N6O3
> <MOLECULAR_WEIGHT>
797.356
> <EXACT_MASS>
796.785691104
> <JCHEM_ACCEPTOR_COUNT>
8
> <JCHEM_ATOM_COUNT>
156
> <JCHEM_AVERAGE_POLARIZABILITY>
103.86571628948741
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
8
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3R,4R)-4-amino-3-hydroxy-5-methyl-N-[(3R,11S,19R,27R,35R)-11,19,27,35-tetraamino-3-hydroxytetracontyl]hexanamide
> <ALOGPS_LOGP>
6.38
> <JCHEM_LOGP>
9.074463062333336
> <ALOGPS_LOGS>
-7.03
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
5
> <JCHEM_PKA>
15.241157461513456
> <JCHEM_PKA_STRONGEST_ACIDIC>
14.310594973167621
> <JCHEM_PKA_STRONGEST_BASIC>
11.077210270433227
> <JCHEM_POLAR_SURFACE_AREA>
199.66
> <JCHEM_REFRACTIVITY>
241.24210000000005
> <JCHEM_ROTATABLE_BOND_COUNT>
43
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
7.50e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-4-amino-3-hydroxy-5-methyl-N-[(3R,11S,19R,27R,35R)-11,19,27,35-tetraamino-3-hydroxytetracontyl]hexanamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011460 (Zeamine I)
RDKit 3D
156155 0 0 0 0 0 0 0 0999 V2000
18.0939 1.0193 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6394 -0.3661 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9676 -0.9975 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5077 -2.3698 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
15.5670 -2.5832 -1.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2199 -1.9840 -1.5100 C 0 0 1 0 0 0 0 0 0 0 0 0
13.4655 -2.4215 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0
14.0879 -0.5365 -1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7059 0.0178 -1.7756 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9357 -0.0924 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5472 0.5653 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
11.7191 0.3957 1.9123 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3086 1.0060 1.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4389 2.4537 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2894 3.3401 1.5130 C 0 0 1 0 0 0 0 0 0 0 0 0
9.7581 4.7191 1.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
8.0100 3.0535 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1823 1.8940 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8926 2.0674 2.9011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1254 0.9807 3.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 0.6556 3.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2881 0.2849 1.8711 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 -0.1154 1.9923 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 -0.5517 0.6374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9099 -0.9456 0.8764 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 0.5622 -0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 1.7487 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0877 1.7612 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6270 1.6005 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6124 0.4318 -2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 -0.8502 -1.8427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 -0.7412 -1.6110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2720 -2.0700 -1.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9897 -3.1119 -2.1762 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 -2.0536 -0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 -1.6923 -2.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9311 -1.7113 -2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3642 -3.0995 -1.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8385 -3.2484 -1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5352 -2.2975 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.0389 -2.5292 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7977 -1.6413 -0.1212 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.3881 -1.8694 1.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6766 -0.2027 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.5103 0.6840 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.9017 0.3237 0.3293 N 0 0 0 0 0 0 0 0 0 0 0 0
-14.8836 0.9922 1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.5673 1.9078 1.8599 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.3037 0.5419 0.9039 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.1953 1.4139 1.7196 C 0 0 1 0 0 0 0 0 0 0 0 0
-17.0745 2.7368 1.3073 O 0 0 0 0 0 0 0 0 0 0 0 0
-18.6346 0.9373 1.7216 C 0 0 2 0 0 0 0 0 0 0 0 0
-18.7629 -0.4149 2.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
-19.3169 1.1492 0.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
-19.3880 2.5928 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.7464 0.6498 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0588 1.2237 -1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
17.3628 1.7782 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
18.2918 1.1448 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
16.9448 -0.2660 -2.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
18.5163 -1.0017 -1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0
16.2984 -0.3142 0.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
17.8368 -1.1478 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
17.4515 -2.9654 -0.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1570 -2.8774 0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
16.0403 -2.2551 -2.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
15.4234 -3.7003 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6586 -2.5127 -2.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2734 -3.4566 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0304 -2.3641 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7861 0.1131 -1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
14.4555 -0.3925 -2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1291 -0.5387 -2.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7743 1.0955 -2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9667 0.4926 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5501 -1.1085 -0.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8307 1.6251 0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5160 0.0560 0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2101 0.9301 2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5966 -0.6942 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8107 0.7991 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8082 0.4864 0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0228 2.5473 0.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2181 2.8276 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0246 3.5286 2.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5929 4.6494 0.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9811 5.2769 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3319 3.9507 1.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0239 2.9746 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1984 1.9008 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6359 0.9421 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3961 3.0830 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8366 2.1805 3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7477 0.0077 3.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2636 1.0177 4.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 -0.2570 3.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0510 1.4871 3.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8639 -0.4394 1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2109 1.2350 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2104 0.7487 2.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7089 -0.8990 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8270 -1.4310 0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7980 -1.9863 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5909 -0.7492 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4387 0.8817 -0.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 0.1219 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9624 2.5792 -0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 2.1205 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3374 1.0935 0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2199 2.7897 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 2.5051 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 1.8289 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 0.1901 -2.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 0.7325 -3.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7035 -1.4687 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1810 -1.5038 -2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1686 -0.4489 -2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 0.0008 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8243 -2.4188 -0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 -3.8576 -2.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8573 -2.7434 -3.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 -3.0432 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9625 -1.2939 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1124 -2.3699 -3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 -0.6468 -2.5421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2969 -1.4664 -3.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2908 -0.9885 -1.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0035 -3.3305 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8517 -3.8280 -2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2251 -3.0110 -2.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1563 -4.2963 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2989 -1.2746 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2000 -2.5323 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2044 -3.6140 -0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3484 -2.3487 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8943 -1.9296 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9532 -2.7468 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0095 -0.0794 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6228 0.1151 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3808 1.7259 0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1715 0.4924 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1955 -0.4370 -0.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.3159 -0.5216 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.5131 0.6547 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.8910 1.4058 2.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-17.3922 3.3742 2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.1739 1.5851 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.4255 -1.1353 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.6609 -0.6462 2.6129 H 0 0 0 0 0 0 0 0 0 0 0 0
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-20.2983 2.7858 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-19.4954 3.2531 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-18.5421 2.8835 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.1984 0.9700 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0
-20.7390 -0.4331 0.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-21.3715 1.0786 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 1 0
6 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
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27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
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35 36 1 0
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39 40 1 0
40 41 1 0
41 42 1 0
42 43 1 0
42 44 1 0
44 45 1 0
45 46 1 0
46 47 1 0
47 48 2 0
47 49 1 0
49 50 1 0
50 51 1 0
50 52 1 0
52 53 1 0
52 54 1 0
54 55 1 0
54 56 1 0
1 57 1 0
1 58 1 0
1 59 1 0
2 60 1 0
2 61 1 0
3 62 1 0
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4 65 1 0
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5 67 1 0
6 68 1 6
7 69 1 0
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8 71 1 0
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9 74 1 0
10 75 1 0
10 76 1 0
11 77 1 0
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12 79 1 0
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15 85 1 1
16 86 1 0
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20 94 1 0
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22 98 1 0
22 99 1 0
23100 1 0
23101 1 0
24102 1 6
25103 1 0
25104 1 0
26105 1 0
26106 1 0
27107 1 0
27108 1 0
28109 1 0
28110 1 0
29111 1 0
29112 1 0
30113 1 0
30114 1 0
31115 1 0
31116 1 0
32117 1 0
32118 1 0
33119 1 1
34120 1 0
34121 1 0
35122 1 0
35123 1 0
36124 1 0
36125 1 0
37126 1 0
37127 1 0
38128 1 0
38129 1 0
39130 1 0
39131 1 0
40132 1 0
40133 1 0
41134 1 0
41135 1 0
42136 1 1
43137 1 0
44138 1 0
44139 1 0
45140 1 0
45141 1 0
46142 1 0
49143 1 0
49144 1 0
50145 1 1
51146 1 0
52147 1 1
53148 1 0
53149 1 0
54150 1 6
55151 1 0
55152 1 0
55153 1 0
56154 1 0
56155 1 0
56156 1 0
M END
PDB for NP0011460 (Zeamine I)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 18.094 1.019 -0.919 0.00 0.00 C+0 HETATM 2 C UNK 0 17.639 -0.366 -1.307 0.00 0.00 C+0 HETATM 3 C UNK 0 16.968 -0.998 -0.106 0.00 0.00 C+0 HETATM 4 C UNK 0 16.508 -2.370 -0.420 0.00 0.00 C+0 HETATM 5 C UNK 0 15.567 -2.583 -1.531 0.00 0.00 C+0 HETATM 6 C UNK 0 14.220 -1.984 -1.510 0.00 0.00 C+0 HETATM 7 N UNK 0 13.466 -2.422 -0.341 0.00 0.00 N+0 HETATM 8 C UNK 0 14.088 -0.537 -1.790 0.00 0.00 C+0 HETATM 9 C UNK 0 12.706 0.018 -1.776 0.00 0.00 C+0 HETATM 10 C UNK 0 11.936 -0.092 -0.520 0.00 0.00 C+0 HETATM 11 C UNK 0 12.547 0.565 0.688 0.00 0.00 C+0 HETATM 12 C UNK 0 11.719 0.396 1.912 0.00 0.00 C+0 HETATM 13 C UNK 0 10.309 1.006 1.804 0.00 0.00 C+0 HETATM 14 C UNK 0 10.439 2.454 1.555 0.00 0.00 C+0 HETATM 15 C UNK 0 9.289 3.340 1.513 0.00 0.00 C+0 HETATM 16 N UNK 0 9.758 4.719 1.187 0.00 0.00 N+0 HETATM 17 C UNK 0 8.010 3.054 0.904 0.00 0.00 C+0 HETATM 18 C UNK 0 7.182 1.894 1.461 0.00 0.00 C+0 HETATM 19 C UNK 0 6.893 2.067 2.901 0.00 0.00 C+0 HETATM 20 C UNK 0 6.125 0.981 3.529 0.00 0.00 C+0 HETATM 21 C UNK 0 4.736 0.656 3.236 0.00 0.00 C+0 HETATM 22 C UNK 0 4.288 0.285 1.871 0.00 0.00 C+0 HETATM 23 C UNK 0 2.803 -0.115 1.992 0.00 0.00 C+0 HETATM 24 C UNK 0 2.300 -0.552 0.637 0.00 0.00 C+0 HETATM 25 N UNK 0 0.910 -0.946 0.876 0.00 0.00 N+0 HETATM 26 C UNK 0 2.360 0.562 -0.386 0.00 0.00 C+0 HETATM 27 C UNK 0 1.557 1.749 -0.113 0.00 0.00 C+0 HETATM 28 C UNK 0 0.088 1.761 -0.142 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.627 1.601 -1.414 0.00 0.00 C+0 HETATM 30 C UNK 0 -0.612 0.432 -2.264 0.00 0.00 C+0 HETATM 31 C UNK 0 -1.216 -0.850 -1.843 0.00 0.00 C+0 HETATM 32 C UNK 0 -2.728 -0.741 -1.611 0.00 0.00 C+0 HETATM 33 C UNK 0 -3.272 -2.070 -1.171 0.00 0.00 C+0 HETATM 34 N UNK 0 -2.990 -3.112 -2.176 0.00 0.00 N+0 HETATM 35 C UNK 0 -4.793 -2.054 -0.953 0.00 0.00 C+0 HETATM 36 C UNK 0 -5.428 -1.692 -2.249 0.00 0.00 C+0 HETATM 37 C UNK 0 -6.931 -1.711 -2.204 0.00 0.00 C+0 HETATM 38 C UNK 0 -7.364 -3.099 -1.828 0.00 0.00 C+0 HETATM 39 C UNK 0 -8.838 -3.248 -1.869 0.00 0.00 C+0 HETATM 40 C UNK 0 -9.535 -2.297 -0.922 0.00 0.00 C+0 HETATM 41 C UNK 0 -11.039 -2.529 -1.014 0.00 0.00 C+0 HETATM 42 C UNK 0 -11.798 -1.641 -0.121 0.00 0.00 C+0 HETATM 43 O UNK 0 -11.388 -1.869 1.201 0.00 0.00 O+0 HETATM 44 C UNK 0 -11.677 -0.203 -0.484 0.00 0.00 C+0 HETATM 45 C UNK 0 -12.510 0.684 0.436 0.00 0.00 C+0 HETATM 46 N UNK 0 -13.902 0.324 0.329 0.00 0.00 N+0 HETATM 47 C UNK 0 -14.884 0.992 1.087 0.00 0.00 C+0 HETATM 48 O UNK 0 -14.567 1.908 1.860 0.00 0.00 O+0 HETATM 49 C UNK 0 -16.304 0.542 0.904 0.00 0.00 C+0 HETATM 50 C UNK 0 -17.195 1.414 1.720 0.00 0.00 C+0 HETATM 51 O UNK 0 -17.075 2.737 1.307 0.00 0.00 O+0 HETATM 52 C UNK 0 -18.635 0.937 1.722 0.00 0.00 C+0 HETATM 53 N UNK 0 -18.763 -0.415 2.145 0.00 0.00 N+0 HETATM 54 C UNK 0 -19.317 1.149 0.412 0.00 0.00 C+0 HETATM 55 C UNK 0 -19.388 2.593 -0.023 0.00 0.00 C+0 HETATM 56 C UNK 0 -20.746 0.650 0.562 0.00 0.00 C+0 HETATM 57 H UNK 0 19.059 1.224 -1.461 0.00 0.00 H+0 HETATM 58 H UNK 0 17.363 1.778 -1.320 0.00 0.00 H+0 HETATM 59 H UNK 0 18.292 1.145 0.150 0.00 0.00 H+0 HETATM 60 H UNK 0 16.945 -0.266 -2.167 0.00 0.00 H+0 HETATM 61 H UNK 0 18.516 -1.002 -1.585 0.00 0.00 H+0 HETATM 62 H UNK 0 16.298 -0.314 0.381 0.00 0.00 H+0 HETATM 63 H UNK 0 17.837 -1.148 0.652 0.00 0.00 H+0 HETATM 64 H UNK 0 17.451 -2.965 -0.659 0.00 0.00 H+0 HETATM 65 H UNK 0 16.157 -2.877 0.527 0.00 0.00 H+0 HETATM 66 H UNK 0 16.040 -2.255 -2.527 0.00 0.00 H+0 HETATM 67 H UNK 0 15.423 -3.700 -1.741 0.00 0.00 H+0 HETATM 68 H UNK 0 13.659 -2.513 -2.385 0.00 0.00 H+0 HETATM 69 H UNK 0 13.273 -3.457 -0.472 0.00 0.00 H+0 HETATM 70 H UNK 0 14.030 -2.364 0.539 0.00 0.00 H+0 HETATM 71 H UNK 0 14.786 0.113 -1.218 0.00 0.00 H+0 HETATM 72 H UNK 0 14.456 -0.393 -2.864 0.00 0.00 H+0 HETATM 73 H UNK 0 12.129 -0.539 -2.563 0.00 0.00 H+0 HETATM 74 H UNK 0 12.774 1.095 -2.050 0.00 0.00 H+0 HETATM 75 H UNK 0 10.967 0.493 -0.719 0.00 0.00 H+0 HETATM 76 H UNK 0 11.550 -1.109 -0.291 0.00 0.00 H+0 HETATM 77 H UNK 0 12.831 1.625 0.489 0.00 0.00 H+0 HETATM 78 H UNK 0 13.516 0.056 0.884 0.00 0.00 H+0 HETATM 79 H UNK 0 12.210 0.930 2.753 0.00 0.00 H+0 HETATM 80 H UNK 0 11.597 -0.694 2.086 0.00 0.00 H+0 HETATM 81 H UNK 0 9.811 0.799 2.760 0.00 0.00 H+0 HETATM 82 H UNK 0 9.808 0.486 0.926 0.00 0.00 H+0 HETATM 83 H UNK 0 11.023 2.547 0.573 0.00 0.00 H+0 HETATM 84 H UNK 0 11.218 2.828 2.309 0.00 0.00 H+0 HETATM 85 H UNK 0 9.025 3.529 2.654 0.00 0.00 H+0 HETATM 86 H UNK 0 10.593 4.649 0.558 0.00 0.00 H+0 HETATM 87 H UNK 0 8.981 5.277 0.801 0.00 0.00 H+0 HETATM 88 H UNK 0 7.332 3.951 1.061 0.00 0.00 H+0 HETATM 89 H UNK 0 8.024 2.975 -0.227 0.00 0.00 H+0 HETATM 90 H UNK 0 6.198 1.901 0.900 0.00 0.00 H+0 HETATM 91 H UNK 0 7.636 0.942 1.204 0.00 0.00 H+0 HETATM 92 H UNK 0 6.396 3.083 3.081 0.00 0.00 H+0 HETATM 93 H UNK 0 7.837 2.180 3.516 0.00 0.00 H+0 HETATM 94 H UNK 0 6.748 0.008 3.332 0.00 0.00 H+0 HETATM 95 H UNK 0 6.264 1.018 4.676 0.00 0.00 H+0 HETATM 96 H UNK 0 4.458 -0.257 3.885 0.00 0.00 H+0 HETATM 97 H UNK 0 4.051 1.487 3.661 0.00 0.00 H+0 HETATM 98 H UNK 0 4.864 -0.439 1.331 0.00 0.00 H+0 HETATM 99 H UNK 0 4.211 1.235 1.263 0.00 0.00 H+0 HETATM 100 H UNK 0 2.210 0.749 2.348 0.00 0.00 H+0 HETATM 101 H UNK 0 2.709 -0.899 2.753 0.00 0.00 H+0 HETATM 102 H UNK 0 2.827 -1.431 0.235 0.00 0.00 H+0 HETATM 103 H UNK 0 0.798 -1.986 0.755 0.00 0.00 H+0 HETATM 104 H UNK 0 0.591 -0.749 1.843 0.00 0.00 H+0 HETATM 105 H UNK 0 3.439 0.882 -0.439 0.00 0.00 H+0 HETATM 106 H UNK 0 2.211 0.122 -1.420 0.00 0.00 H+0 HETATM 107 H UNK 0 1.962 2.579 -0.792 0.00 0.00 H+0 HETATM 108 H UNK 0 1.867 2.120 0.921 0.00 0.00 H+0 HETATM 109 H UNK 0 -0.337 1.093 0.679 0.00 0.00 H+0 HETATM 110 H UNK 0 -0.220 2.790 0.261 0.00 0.00 H+0 HETATM 111 H UNK 0 -0.398 2.505 -2.087 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.756 1.829 -1.219 0.00 0.00 H+0 HETATM 113 H UNK 0 0.366 0.190 -2.754 0.00 0.00 H+0 HETATM 114 H UNK 0 -1.232 0.733 -3.207 0.00 0.00 H+0 HETATM 115 H UNK 0 -0.704 -1.469 -1.116 0.00 0.00 H+0 HETATM 116 H UNK 0 -1.181 -1.504 -2.799 0.00 0.00 H+0 HETATM 117 H UNK 0 -3.169 -0.449 -2.593 0.00 0.00 H+0 HETATM 118 H UNK 0 -2.986 0.001 -0.841 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.824 -2.419 -0.228 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.691 -3.858 -2.057 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.857 -2.743 -3.122 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.035 -3.043 -0.560 0.00 0.00 H+0 HETATM 123 H UNK 0 -4.963 -1.294 -0.171 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.112 -2.370 -3.066 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.133 -0.647 -2.542 0.00 0.00 H+0 HETATM 126 H UNK 0 -7.297 -1.466 -3.219 0.00 0.00 H+0 HETATM 127 H UNK 0 -7.291 -0.989 -1.441 0.00 0.00 H+0 HETATM 128 H UNK 0 -7.003 -3.330 -0.792 0.00 0.00 H+0 HETATM 129 H UNK 0 -6.852 -3.828 -2.517 0.00 0.00 H+0 HETATM 130 H UNK 0 -9.225 -3.011 -2.910 0.00 0.00 H+0 HETATM 131 H UNK 0 -9.156 -4.296 -1.614 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.299 -1.275 -1.257 0.00 0.00 H+0 HETATM 133 H UNK 0 -9.200 -2.532 0.099 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.204 -3.614 -0.784 0.00 0.00 H+0 HETATM 135 H UNK 0 -11.348 -2.349 -2.077 0.00 0.00 H+0 HETATM 136 H UNK 0 -12.894 -1.930 -0.152 0.00 0.00 H+0 HETATM 137 H UNK 0 -10.953 -2.747 1.225 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.009 -0.079 -1.537 0.00 0.00 H+0 HETATM 139 H UNK 0 -10.623 0.115 -0.385 0.00 0.00 H+0 HETATM 140 H UNK 0 -12.381 1.726 0.106 0.00 0.00 H+0 HETATM 141 H UNK 0 -12.172 0.492 1.476 0.00 0.00 H+0 HETATM 142 H UNK 0 -14.195 -0.437 -0.318 0.00 0.00 H+0 HETATM 143 H UNK 0 -16.316 -0.522 1.230 0.00 0.00 H+0 HETATM 144 H UNK 0 -16.513 0.655 -0.183 0.00 0.00 H+0 HETATM 145 H UNK 0 -16.891 1.406 2.796 0.00 0.00 H+0 HETATM 146 H UNK 0 -17.392 3.374 2.001 0.00 0.00 H+0 HETATM 147 H UNK 0 -19.174 1.585 2.463 0.00 0.00 H+0 HETATM 148 H UNK 0 -18.425 -1.135 1.499 0.00 0.00 H+0 HETATM 149 H UNK 0 -19.661 -0.646 2.613 0.00 0.00 H+0 HETATM 150 H UNK 0 -18.879 0.511 -0.406 0.00 0.00 H+0 HETATM 151 H UNK 0 -20.298 2.786 -0.658 0.00 0.00 H+0 HETATM 152 H UNK 0 -19.495 3.253 0.859 0.00 0.00 H+0 HETATM 153 H UNK 0 -18.542 2.884 -0.683 0.00 0.00 H+0 HETATM 154 H UNK 0 -21.198 0.970 1.523 0.00 0.00 H+0 HETATM 155 H UNK 0 -20.739 -0.433 0.438 0.00 0.00 H+0 HETATM 156 H UNK 0 -21.372 1.079 -0.265 0.00 0.00 H+0 CONECT 1 2 57 58 59 CONECT 2 1 3 60 61 CONECT 3 2 4 62 63 CONECT 4 3 5 64 65 CONECT 5 4 6 66 67 CONECT 6 5 7 8 68 CONECT 7 6 69 70 CONECT 8 6 9 71 72 CONECT 9 8 10 73 74 CONECT 10 9 11 75 76 CONECT 11 10 12 77 78 CONECT 12 11 13 79 80 CONECT 13 12 14 81 82 CONECT 14 13 15 83 84 CONECT 15 14 16 17 85 CONECT 16 15 86 87 CONECT 17 15 18 88 89 CONECT 18 17 19 90 91 CONECT 19 18 20 92 93 CONECT 20 19 21 94 95 CONECT 21 20 22 96 97 CONECT 22 21 23 98 99 CONECT 23 22 24 100 101 CONECT 24 23 25 26 102 CONECT 25 24 103 104 CONECT 26 24 27 105 106 CONECT 27 26 28 107 108 CONECT 28 27 29 109 110 CONECT 29 28 30 111 112 CONECT 30 29 31 113 114 CONECT 31 30 32 115 116 CONECT 32 31 33 117 118 CONECT 33 32 34 35 119 CONECT 34 33 120 121 CONECT 35 33 36 122 123 CONECT 36 35 37 124 125 CONECT 37 36 38 126 127 CONECT 38 37 39 128 129 CONECT 39 38 40 130 131 CONECT 40 39 41 132 133 CONECT 41 40 42 134 135 CONECT 42 41 43 44 136 CONECT 43 42 137 CONECT 44 42 45 138 139 CONECT 45 44 46 140 141 CONECT 46 45 47 142 CONECT 47 46 48 49 CONECT 48 47 CONECT 49 47 50 143 144 CONECT 50 49 51 52 145 CONECT 51 50 146 CONECT 52 50 53 54 147 CONECT 53 52 148 149 CONECT 54 52 55 56 150 CONECT 55 54 151 152 153 CONECT 56 54 154 155 156 CONECT 57 1 CONECT 58 1 CONECT 59 1 CONECT 60 2 CONECT 61 2 CONECT 62 3 CONECT 63 3 CONECT 64 4 CONECT 65 4 CONECT 66 5 CONECT 67 5 CONECT 68 6 CONECT 69 7 CONECT 70 7 CONECT 71 8 CONECT 72 8 CONECT 73 9 CONECT 74 9 CONECT 75 10 CONECT 76 10 CONECT 77 11 CONECT 78 11 CONECT 79 12 CONECT 80 12 CONECT 81 13 CONECT 82 13 CONECT 83 14 CONECT 84 14 CONECT 85 15 CONECT 86 16 CONECT 87 16 CONECT 88 17 CONECT 89 17 CONECT 90 18 CONECT 91 18 CONECT 92 19 CONECT 93 19 CONECT 94 20 CONECT 95 20 CONECT 96 21 CONECT 97 21 CONECT 98 22 CONECT 99 22 CONECT 100 23 CONECT 101 23 CONECT 102 24 CONECT 103 25 CONECT 104 25 CONECT 105 26 CONECT 106 26 CONECT 107 27 CONECT 108 27 CONECT 109 28 CONECT 110 28 CONECT 111 29 CONECT 112 29 CONECT 113 30 CONECT 114 30 CONECT 115 31 CONECT 116 31 CONECT 117 32 CONECT 118 32 CONECT 119 33 CONECT 120 34 CONECT 121 34 CONECT 122 35 CONECT 123 35 CONECT 124 36 CONECT 125 36 CONECT 126 37 CONECT 127 37 CONECT 128 38 CONECT 129 38 CONECT 130 39 CONECT 131 39 CONECT 132 40 CONECT 133 40 CONECT 134 41 CONECT 135 41 CONECT 136 42 CONECT 137 43 CONECT 138 44 CONECT 139 44 CONECT 140 45 CONECT 141 45 CONECT 142 46 CONECT 143 49 CONECT 144 49 CONECT 145 50 CONECT 146 51 CONECT 147 52 CONECT 148 53 CONECT 149 53 CONECT 150 54 CONECT 151 55 CONECT 152 55 CONECT 153 55 CONECT 154 56 CONECT 155 56 CONECT 156 56 MASTER 0 0 0 0 0 0 0 0 156 0 310 0 END SMILES for NP0011460 (Zeamine I)[H]O[C@@]([H])(C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])[C@@]([H])(O[H])[C@]([H])(N([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(N([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H] INCHI for NP0011460 (Zeamine I)InChI=1S/C47H100N6O3/c1-4-5-18-27-40(48)28-19-10-6-11-20-29-41(49)30-21-12-7-13-22-31-42(50)32-23-14-8-15-24-33-43(51)34-25-16-9-17-26-35-44(54)36-37-53-46(56)38-45(55)47(52)39(2)3/h39-45,47,54-55H,4-38,48-52H2,1-3H3,(H,53,56)/t40-,41-,42-,43+,44-,45-,47-/m1/s1 3D Structure for NP0011460 (Zeamine I) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C47H100N6O3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 797.3560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 796.78569 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3R,4R)-4-amino-3-hydroxy-5-methyl-N-[(3R,11S,19R,27R,35R)-11,19,27,35-tetraamino-3-hydroxytetracontyl]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3R,4R)-4-amino-3-hydroxy-5-methyl-N-[(3R,11S,19R,27R,35R)-11,19,27,35-tetraamino-3-hydroxytetracontyl]hexanamide | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(N)CCCCCCCC(O)CCNC(=O)CC(O)C(N)C(C)C | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C47H100N6O3/c1-4-5-18-27-40(48)28-19-10-6-11-20-29-41(49)30-21-12-7-13-22-31-42(50)32-23-14-8-15-24-33-43(51)34-25-16-9-17-26-35-44(54)36-37-53-46(56)38-45(55)47(52)39(2)3/h39-45,47,54-55H,4-38,48-52H2,1-3H3,(H,53,56) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | UAOMSZIJNSGZFX-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA024819 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 101896924 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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