Showing NP-Card for PM100117 (NP0014979)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 00:07:52 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:18:42 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0014979 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | PM100117 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | PM100117 is found in Streptomyces. PM100117 was first documented in 2016 (PMID: 26648119). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0014979 (PM100117)
Mrv1652307042107083D
241247 0 0 0 0 999 V2000
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M END
3D MOL for NP0014979 (PM100117)
RDKit 3D
241247 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0014979 (PM100117)
Mrv1652307042107083D
241247 0 0 0 0 999 V2000
0.7879 -0.7031 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.5272 0.0581 0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
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6.3719 -0.9967 1.5398 C 0 0 2 0 0 0 0 0 0 0 0 0
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-7.9369 1.3094 3.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8996 1.0169 1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4738 0.9983 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2258 -0.6950 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4790 -1.4752 1.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7151 -2.8122 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5733 -1.8579 2.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9768 -1.6232 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9356 -3.3809 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 -0.0704 2.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8532 1.6223 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5287 -0.0045 -0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 -1.3624 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6844 -2.0246 -0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1871 -1.1362 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
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10 48 1 0 0 0 0
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105107 1 0 0 0 0
107108 2 0 0 0 0
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92111 1 0 0 0 0
50 5 1 0 0 0 0
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47 12 1 0 0 0 0
111 86 1 0 0 0 0
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10125 1 6 0 0 0
12126 1 6 0 0 0
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30147 1 0 0 0 0
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40151 1 0 0 0 0
42152 1 0 0 0 0
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42154 1 0 0 0 0
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46158 1 0 0 0 0
48159 1 6 0 0 0
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51163 1 6 0 0 0
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52165 1 0 0 0 0
52166 1 0 0 0 0
53167 1 6 0 0 0
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55169 1 1 0 0 0
56170 1 0 0 0 0
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56172 1 0 0 0 0
57173 1 6 0 0 0
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60176 1 0 0 0 0
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60178 1 0 0 0 0
61179 1 6 0 0 0
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67182 1 0 0 0 0
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107236 1 0 0 0 0
108237 1 0 0 0 0
109238 1 6 0 0 0
110239 1 0 0 0 0
110240 1 0 0 0 0
110241 1 0 0 0 0
M END
> <DATABASE_ID>
NP0014979
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])C3=C([H])C([H])=C4C(=O)C(=C([H])C(=O)C4=C3[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@]1([H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C82H130O29/c1-13-66(106-70-40-81(12,101)79(50(11)105-70)109-69-38-65(93)77(49(10)104-69)110-80(100)47(8)76(108-68-30-29-63(91)48(9)103-68)51-25-28-61-62(32-51)64(92)31-43(4)71(61)95)44(5)73(97)45(6)74(98)46(7)75-42(3)24-27-53(84)18-15-20-56(87)34-57(88)35-58(89)36-60-37-59(90)39-82(102,111-60)78(99)72(96)41(2)23-26-52(83)17-14-19-54(85)33-55(86)21-16-22-67(94)107-75/h16,22,24-25,27-28,31-32,41-42,44-50,52-60,63,65-66,68-70,72-77,79,83-91,93,96-98,101-102H,13-15,17-21,23,26,29-30,33-40H2,1-12H3/b22-16-,27-24-/t41-,42+,44-,45-,46-,47+,48-,49+,50+,52-,53+,54-,55+,56-,57-,58+,59+,60-,63-,65+,66+,68-,69+,70-,72+,73+,74+,75-,76-,77-,79-,81+,82-/m1/s1
> <INCHI_KEY>
QKRFXXPHLFAKMN-NDBUTJIBSA-N
> <FORMULA>
C82H130O29
> <MOLECULAR_WEIGHT>
1579.913
> <EXACT_MASS>
1578.869778166
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
241
> <JCHEM_AVERAGE_POLARIZABILITY>
173.5475636052809
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
15
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(3S,5R,6R,7S,8R)-8-[(1R,3S,5R,7R,11S,12Z,14S,15R,18Z,21S,23R,27R,30R,31S,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl (2S,3R)-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate
> <JCHEM_LOGP>
4.472288248666669
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
7
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.604326701760609
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.165365010929726
> <JCHEM_PKA_STRONGEST_BASIC>
-2.995736988920755
> <JCHEM_POLAR_SURFACE_AREA>
471.8700000000001
> <JCHEM_REFRACTIVITY>
405.4359999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(3S,5R,6R,7S,8R)-8-[(1R,3S,5R,7R,11S,12Z,14S,15R,18Z,21S,23R,27R,30R,31S,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl (2S,3R)-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0014979 (PM100117)
RDKit 3D
241247 0 0 0 0 0 0 0 0999 V2000
0.7879 -0.7031 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 -0.5679 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5707 0.4735 -0.8518 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2447 0.5270 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5272 0.0581 0.2860 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8540 -0.8672 1.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3719 -0.9967 1.5398 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6112 -2.4652 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8596 -0.2548 2.5996 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9745 -0.6203 0.2228 C 0 0 2 0 0 0 0 0 0 0 0 0
8.3326 -0.7487 0.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6784 -1.6755 -0.8727 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2843 -0.9683 -2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7042 -0.5944 -1.8185 C 0 0 2 0 0 0 0 0 0 0 0 0
11.5355 -1.4838 -2.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
11.0386 -0.6620 -0.3415 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4410 -0.3400 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
12.8643 0.7451 0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9331 1.3880 1.0408 O 0 0 0 0 0 0 0 0 0 0 0 0
14.2503 1.1852 0.5084 C 0 0 1 0 0 0 0 0 0 0 0 0
14.4259 2.2394 1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3528 0.2006 0.5299 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4111 -0.6209 -0.6012 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7374 -1.9461 -0.2695 C 0 0 2 0 0 0 0 0 0 0 0 0
17.1491 -2.1318 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0
17.6578 -3.5304 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6177 -4.5869 -0.9706 C 0 0 1 0 0 0 0 0 0 0 0 0
16.9550 -5.7733 -0.3335 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2587 -4.1565 -0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0
15.2596 -4.2883 1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9338 -2.8860 -0.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
16.6214 1.0748 0.4991 C 0 0 0 0 0 0 0 0 0 0 0 0
17.3911 1.1623 1.6304 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5391 1.9720 1.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
18.8888 2.6675 0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1172 2.5749 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
16.9769 1.7656 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5038 3.3191 -1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
17.8087 3.2540 -2.8909 O 0 0 0 0 0 0 0 0 0 0 0 0
19.7042 4.1497 -1.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
20.4762 4.2552 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
21.6821 5.0915 -0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0850 3.5116 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
20.7795 3.5864 1.4861 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6870 -2.0017 0.2026 C 0 0 2 0 0 0 0 0 0 0 0 0
11.8661 -2.9166 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5869 -2.5920 -0.4385 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6419 0.8282 -0.1207 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6904 1.7832 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 1.1748 0.4395 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 1.8860 -1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5406 2.1810 -2.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7756 2.6993 0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9276 2.8041 0.8644 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 2.2022 0.9326 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5661 3.2867 2.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6431 2.1294 0.1971 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9885 3.4008 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7464 1.3069 0.7941 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1392 1.7910 2.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9128 1.2572 -0.2213 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3476 2.4735 -0.4400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 3.4569 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5697 4.5428 -1.3331 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5388 3.4875 -0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3112 2.4825 -1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9274 1.8044 -2.5699 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9230 0.6821 -2.7678 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2785 -0.5036 -3.1412 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9582 1.0407 -3.8052 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2922 1.3272 -3.1860 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3101 0.9550 -1.8513 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3747 0.5074 -3.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7803 -0.6648 -2.9735 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5752 -1.6500 -3.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4151 -2.5513 -2.9093 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.5439 -3.1758 -2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.4462 -1.7618 -2.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.1319 -0.7318 -2.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5441 -0.5224 -2.4463 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.2157 -1.7879 -2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.5744 0.5087 -1.3476 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.2940 0.5464 -0.7781 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.6195 0.2660 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.7665 0.1282 -0.6865 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2642 0.1956 1.0929 C 0 0 1 0 0 0 0 0 0 0 0 0
-15.9181 1.5046 1.4876 O 0 0 0 0 0 0 0 0 0 0 0 0
-17.3758 -0.2402 1.9870 C 0 0 0 0 0 0 0 0 0 0 0 0
-17.5803 -1.7156 2.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
-18.2235 -2.2492 0.9666 O 0 0 0 0 0 0 0 0 0 0 0 0
-16.2664 -2.4003 2.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.1418 -1.3637 2.3707 C 0 0 1 0 0 0 0 0 0 0 0 0
-13.8537 -2.1240 2.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.6629 -1.2471 2.7631 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.1417 -0.8609 1.5092 O 0 0 0 0 0 0 0 0 0 0 0 0
-13.0049 -0.0352 3.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7386 0.5110 4.2296 C 0 0 2 0 0 0 0 0 0 0 0 0
-12.1399 1.4498 5.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.7977 1.1132 3.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5048 0.3237 3.1813 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.7153 0.8486 4.2109 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8218 0.4092 1.8552 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5150 -0.8811 1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5169 -1.7576 1.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0666 -1.5153 1.3741 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3696 -2.6057 1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5038 -0.2868 1.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 0.5776 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9018 0.1610 0.1843 C 0 0 2 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0014979 (PM100117)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 0.788 -0.703 -2.183 0.00 0.00 C+0 HETATM 2 C UNK 0 1.514 -0.568 -0.874 0.00 0.00 C+0 HETATM 3 C UNK 0 2.571 0.474 -0.852 0.00 0.00 C+0 HETATM 4 O UNK 0 3.245 0.527 0.384 0.00 0.00 O+0 HETATM 5 C UNK 0 4.527 0.058 0.286 0.00 0.00 C+0 HETATM 6 C UNK 0 4.854 -0.867 1.397 0.00 0.00 C+0 HETATM 7 C UNK 0 6.372 -0.997 1.540 0.00 0.00 C+0 HETATM 8 C UNK 0 6.611 -2.465 1.873 0.00 0.00 C+0 HETATM 9 O UNK 0 6.860 -0.255 2.600 0.00 0.00 O+0 HETATM 10 C UNK 0 6.974 -0.620 0.223 0.00 0.00 C+0 HETATM 11 O UNK 0 8.333 -0.749 0.107 0.00 0.00 O+0 HETATM 12 C UNK 0 8.678 -1.676 -0.873 0.00 0.00 C+0 HETATM 13 C UNK 0 9.284 -0.968 -2.085 0.00 0.00 C+0 HETATM 14 C UNK 0 10.704 -0.594 -1.819 0.00 0.00 C+0 HETATM 15 O UNK 0 11.536 -1.484 -2.503 0.00 0.00 O+0 HETATM 16 C UNK 0 11.039 -0.662 -0.342 0.00 0.00 C+0 HETATM 17 O UNK 0 12.441 -0.340 -0.287 0.00 0.00 O+0 HETATM 18 C UNK 0 12.864 0.745 0.427 0.00 0.00 C+0 HETATM 19 O UNK 0 11.933 1.388 1.041 0.00 0.00 O+0 HETATM 20 C UNK 0 14.250 1.185 0.508 0.00 0.00 C+0 HETATM 21 C UNK 0 14.426 2.239 1.600 0.00 0.00 C+0 HETATM 22 C UNK 0 15.353 0.201 0.530 0.00 0.00 C+0 HETATM 23 O UNK 0 15.411 -0.621 -0.601 0.00 0.00 O+0 HETATM 24 C UNK 0 15.737 -1.946 -0.270 0.00 0.00 C+0 HETATM 25 C UNK 0 17.149 -2.132 -0.862 0.00 0.00 C+0 HETATM 26 C UNK 0 17.658 -3.530 -0.639 0.00 0.00 C+0 HETATM 27 C UNK 0 16.618 -4.587 -0.971 0.00 0.00 C+0 HETATM 28 O UNK 0 16.955 -5.773 -0.334 0.00 0.00 O+0 HETATM 29 C UNK 0 15.259 -4.157 -0.393 0.00 0.00 C+0 HETATM 30 C UNK 0 15.260 -4.288 1.094 0.00 0.00 C+0 HETATM 31 O UNK 0 14.934 -2.886 -0.833 0.00 0.00 O+0 HETATM 32 C UNK 0 16.621 1.075 0.499 0.00 0.00 C+0 HETATM 33 C UNK 0 17.391 1.162 1.630 0.00 0.00 C+0 HETATM 34 C UNK 0 18.539 1.972 1.608 0.00 0.00 C+0 HETATM 35 C UNK 0 18.889 2.668 0.472 0.00 0.00 C+0 HETATM 36 C UNK 0 18.117 2.575 -0.651 0.00 0.00 C+0 HETATM 37 C UNK 0 16.977 1.766 -0.616 0.00 0.00 C+0 HETATM 38 C UNK 0 18.504 3.319 -1.839 0.00 0.00 C+0 HETATM 39 O UNK 0 17.809 3.254 -2.891 0.00 0.00 O+0 HETATM 40 C UNK 0 19.704 4.150 -1.818 0.00 0.00 C+0 HETATM 41 C UNK 0 20.476 4.255 -0.728 0.00 0.00 C+0 HETATM 42 C UNK 0 21.682 5.091 -0.709 0.00 0.00 C+0 HETATM 43 C UNK 0 20.085 3.512 0.453 0.00 0.00 C+0 HETATM 44 O UNK 0 20.779 3.586 1.486 0.00 0.00 O+0 HETATM 45 C UNK 0 10.687 -2.002 0.203 0.00 0.00 C+0 HETATM 46 C UNK 0 11.866 -2.917 0.126 0.00 0.00 C+0 HETATM 47 O UNK 0 9.587 -2.592 -0.439 0.00 0.00 O+0 HETATM 48 C UNK 0 6.642 0.828 -0.121 0.00 0.00 C+0 HETATM 49 C UNK 0 7.690 1.783 0.336 0.00 0.00 C+0 HETATM 50 O UNK 0 5.404 1.175 0.440 0.00 0.00 O+0 HETATM 51 C UNK 0 2.152 1.886 -1.135 0.00 0.00 C+0 HETATM 52 C UNK 0 1.541 2.181 -2.446 0.00 0.00 C+0 HETATM 53 C UNK 0 1.776 2.699 0.036 0.00 0.00 C+0 HETATM 54 O UNK 0 2.928 2.804 0.864 0.00 0.00 O+0 HETATM 55 C UNK 0 0.640 2.202 0.933 0.00 0.00 C+0 HETATM 56 C UNK 0 0.566 3.287 2.047 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.643 2.129 0.197 0.00 0.00 C+0 HETATM 58 O UNK 0 -0.989 3.401 -0.224 0.00 0.00 O+0 HETATM 59 C UNK 0 -1.746 1.307 0.794 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.139 1.791 2.127 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.913 1.257 -0.221 0.00 0.00 C+0 HETATM 62 O UNK 0 -3.348 2.474 -0.440 0.00 0.00 O+0 HETATM 63 C UNK 0 -4.093 3.457 -0.858 0.00 0.00 C+0 HETATM 64 O UNK 0 -3.570 4.543 -1.333 0.00 0.00 O+0 HETATM 65 C UNK 0 -5.539 3.487 -0.855 0.00 0.00 C+0 HETATM 66 C UNK 0 -6.311 2.482 -1.304 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.927 1.804 -2.570 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.923 0.682 -2.768 0.00 0.00 C+0 HETATM 69 O UNK 0 -6.279 -0.504 -3.141 0.00 0.00 O+0 HETATM 70 C UNK 0 -7.958 1.041 -3.805 0.00 0.00 C+0 HETATM 71 C UNK 0 -9.292 1.327 -3.186 0.00 0.00 C+0 HETATM 72 O UNK 0 -9.310 0.955 -1.851 0.00 0.00 O+0 HETATM 73 C UNK 0 -10.375 0.507 -3.875 0.00 0.00 C+0 HETATM 74 C UNK 0 -10.780 -0.665 -2.974 0.00 0.00 C+0 HETATM 75 C UNK 0 -11.575 -1.650 -3.795 0.00 0.00 C+0 HETATM 76 C UNK 0 -12.415 -2.551 -2.909 0.00 0.00 C+0 HETATM 77 O UNK 0 -11.544 -3.176 -2.014 0.00 0.00 O+0 HETATM 78 C UNK 0 -13.446 -1.762 -2.133 0.00 0.00 C+0 HETATM 79 C UNK 0 -14.132 -0.732 -2.966 0.00 0.00 C+0 HETATM 80 C UNK 0 -15.544 -0.522 -2.446 0.00 0.00 C+0 HETATM 81 C UNK 0 -16.216 -1.788 -2.026 0.00 0.00 C+0 HETATM 82 C UNK 0 -15.574 0.509 -1.348 0.00 0.00 C+0 HETATM 83 O UNK 0 -14.294 0.546 -0.778 0.00 0.00 O+0 HETATM 84 C UNK 0 -16.619 0.266 -0.327 0.00 0.00 C+0 HETATM 85 O UNK 0 -17.767 0.128 -0.687 0.00 0.00 O+0 HETATM 86 C UNK 0 -16.264 0.196 1.093 0.00 0.00 C+0 HETATM 87 O UNK 0 -15.918 1.505 1.488 0.00 0.00 O+0 HETATM 88 C UNK 0 -17.376 -0.240 1.987 0.00 0.00 C+0 HETATM 89 C UNK 0 -17.580 -1.716 2.083 0.00 0.00 C+0 HETATM 90 O UNK 0 -18.224 -2.249 0.967 0.00 0.00 O+0 HETATM 91 C UNK 0 -16.266 -2.400 2.261 0.00 0.00 C+0 HETATM 92 C UNK 0 -15.142 -1.364 2.371 0.00 0.00 C+0 HETATM 93 C UNK 0 -13.854 -2.124 2.471 0.00 0.00 C+0 HETATM 94 C UNK 0 -12.663 -1.247 2.763 0.00 0.00 C+0 HETATM 95 O UNK 0 -12.142 -0.861 1.509 0.00 0.00 O+0 HETATM 96 C UNK 0 -13.005 -0.035 3.584 0.00 0.00 C+0 HETATM 97 C UNK 0 -11.739 0.511 4.230 0.00 0.00 C+0 HETATM 98 O UNK 0 -12.140 1.450 5.197 0.00 0.00 O+0 HETATM 99 C UNK 0 -10.798 1.113 3.207 0.00 0.00 C+0 HETATM 100 C UNK 0 -9.505 0.324 3.181 0.00 0.00 C+0 HETATM 101 O UNK 0 -8.715 0.849 4.211 0.00 0.00 O+0 HETATM 102 C UNK 0 -8.822 0.409 1.855 0.00 0.00 C+0 HETATM 103 C UNK 0 -8.515 -0.881 1.196 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.517 -1.758 1.823 0.00 0.00 C+0 HETATM 105 C UNK 0 -6.067 -1.515 1.374 0.00 0.00 C+0 HETATM 106 O UNK 0 -5.370 -2.606 1.956 0.00 0.00 O+0 HETATM 107 C UNK 0 -5.504 -0.287 1.951 0.00 0.00 C+0 HETATM 108 C UNK 0 -4.777 0.578 1.266 0.00 0.00 C+0 HETATM 109 C UNK 0 -3.902 0.161 0.184 0.00 0.00 C+0 HETATM 110 C UNK 0 -3.173 -1.147 0.376 0.00 0.00 C+0 HETATM 111 O UNK 0 -15.108 -0.565 1.236 0.00 0.00 O+0 HETATM 112 H UNK 0 -0.222 -0.296 -2.212 0.00 0.00 H+0 HETATM 113 H UNK 0 1.353 -0.289 -3.052 0.00 0.00 H+0 HETATM 114 H UNK 0 0.694 -1.806 -2.452 0.00 0.00 H+0 HETATM 115 H UNK 0 1.925 -1.586 -0.619 0.00 0.00 H+0 HETATM 116 H UNK 0 0.705 -0.432 -0.100 0.00 0.00 H+0 HETATM 117 H UNK 0 3.362 0.107 -1.585 0.00 0.00 H+0 HETATM 118 H UNK 0 4.744 -0.320 -0.740 0.00 0.00 H+0 HETATM 119 H UNK 0 4.348 -1.852 1.332 0.00 0.00 H+0 HETATM 120 H UNK 0 4.509 -0.428 2.360 0.00 0.00 H+0 HETATM 121 H UNK 0 7.634 -2.655 2.197 0.00 0.00 H+0 HETATM 122 H UNK 0 5.934 -2.697 2.746 0.00 0.00 H+0 HETATM 123 H UNK 0 6.273 -3.075 1.021 0.00 0.00 H+0 HETATM 124 H UNK 0 6.321 -0.494 3.407 0.00 0.00 H+0 HETATM 125 H UNK 0 6.513 -1.280 -0.535 0.00 0.00 H+0 HETATM 126 H UNK 0 7.758 -2.167 -1.231 0.00 0.00 H+0 HETATM 127 H UNK 0 8.718 -0.076 -2.373 0.00 0.00 H+0 HETATM 128 H UNK 0 9.213 -1.713 -2.913 0.00 0.00 H+0 HETATM 129 H UNK 0 10.890 0.450 -2.156 0.00 0.00 H+0 HETATM 130 H UNK 0 11.031 -2.203 -2.916 0.00 0.00 H+0 HETATM 131 H UNK 0 10.475 0.139 0.225 0.00 0.00 H+0 HETATM 132 H UNK 0 14.420 1.804 -0.454 0.00 0.00 H+0 HETATM 133 H UNK 0 14.675 3.237 1.204 0.00 0.00 H+0 HETATM 134 H UNK 0 15.183 1.950 2.343 0.00 0.00 H+0 HETATM 135 H UNK 0 13.451 2.308 2.153 0.00 0.00 H+0 HETATM 136 H UNK 0 15.444 -0.441 1.418 0.00 0.00 H+0 HETATM 137 H UNK 0 15.861 -1.988 0.815 0.00 0.00 H+0 HETATM 138 H UNK 0 17.144 -1.914 -1.940 0.00 0.00 H+0 HETATM 139 H UNK 0 17.802 -1.424 -0.305 0.00 0.00 H+0 HETATM 140 H UNK 0 17.950 -3.712 0.426 0.00 0.00 H+0 HETATM 141 H UNK 0 18.521 -3.696 -1.324 0.00 0.00 H+0 HETATM 142 H UNK 0 16.505 -4.765 -2.056 0.00 0.00 H+0 HETATM 143 H UNK 0 16.405 -6.534 -0.650 0.00 0.00 H+0 HETATM 144 H UNK 0 14.513 -4.867 -0.848 0.00 0.00 H+0 HETATM 145 H UNK 0 14.746 -5.237 1.392 0.00 0.00 H+0 HETATM 146 H UNK 0 14.713 -3.461 1.578 0.00 0.00 H+0 HETATM 147 H UNK 0 16.300 -4.350 1.498 0.00 0.00 H+0 HETATM 148 H UNK 0 17.171 0.641 2.551 0.00 0.00 H+0 HETATM 149 H UNK 0 19.183 2.080 2.474 0.00 0.00 H+0 HETATM 150 H UNK 0 16.395 1.715 -1.517 0.00 0.00 H+0 HETATM 151 H UNK 0 20.012 4.713 -2.691 0.00 0.00 H+0 HETATM 152 H UNK 0 21.480 6.071 -1.211 0.00 0.00 H+0 HETATM 153 H UNK 0 22.537 4.610 -1.225 0.00 0.00 H+0 HETATM 154 H UNK 0 22.003 5.336 0.307 0.00 0.00 H+0 HETATM 155 H UNK 0 10.342 -1.853 1.259 0.00 0.00 H+0 HETATM 156 H UNK 0 12.732 -2.515 0.720 0.00 0.00 H+0 HETATM 157 H UNK 0 12.207 -3.030 -0.913 0.00 0.00 H+0 HETATM 158 H UNK 0 11.622 -3.897 0.595 0.00 0.00 H+0 HETATM 159 H UNK 0 6.529 0.891 -1.214 0.00 0.00 H+0 HETATM 160 H UNK 0 8.431 2.026 -0.440 0.00 0.00 H+0 HETATM 161 H UNK 0 8.258 1.411 1.224 0.00 0.00 H+0 HETATM 162 H UNK 0 7.266 2.765 0.667 0.00 0.00 H+0 HETATM 163 H UNK 0 3.268 2.364 -1.342 0.00 0.00 H+0 HETATM 164 H UNK 0 2.285 1.901 -3.249 0.00 0.00 H+0 HETATM 165 H UNK 0 0.548 1.879 -2.687 0.00 0.00 H+0 HETATM 166 H UNK 0 1.537 3.321 -2.534 0.00 0.00 H+0 HETATM 167 H UNK 0 1.567 3.732 -0.301 0.00 0.00 H+0 HETATM 168 H UNK 0 3.515 3.494 0.450 0.00 0.00 H+0 HETATM 169 H UNK 0 0.859 1.288 1.463 0.00 0.00 H+0 HETATM 170 H UNK 0 0.767 2.869 3.039 0.00 0.00 H+0 HETATM 171 H UNK 0 1.331 4.089 1.849 0.00 0.00 H+0 HETATM 172 H UNK 0 -0.391 3.813 2.053 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.386 1.611 -0.824 0.00 0.00 H+0 HETATM 174 H UNK 0 -1.533 3.916 0.389 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.333 0.269 0.918 0.00 0.00 H+0 HETATM 176 H UNK 0 -1.238 1.760 2.773 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.846 1.105 2.670 0.00 0.00 H+0 HETATM 178 H UNK 0 -2.514 2.832 2.140 0.00 0.00 H+0 HETATM 179 H UNK 0 -2.383 0.734 -1.100 0.00 0.00 H+0 HETATM 180 H UNK 0 -6.121 4.354 -0.474 0.00 0.00 H+0 HETATM 181 H UNK 0 -7.176 2.216 -0.715 0.00 0.00 H+0 HETATM 182 H UNK 0 -4.911 1.428 -2.554 0.00 0.00 H+0 HETATM 183 H UNK 0 -6.023 2.492 -3.442 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.466 0.440 -1.828 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.418 -0.312 -3.627 0.00 0.00 H+0 HETATM 186 H UNK 0 -8.075 0.153 -4.473 0.00 0.00 H+0 HETATM 187 H UNK 0 -7.603 1.898 -4.423 0.00 0.00 H+0 HETATM 188 H UNK 0 -9.536 2.394 -3.337 0.00 0.00 H+0 HETATM 189 H UNK 0 -9.457 1.774 -1.283 0.00 0.00 H+0 HETATM 190 H UNK 0 -11.268 1.158 -3.969 0.00 0.00 H+0 HETATM 191 H UNK 0 -10.094 0.167 -4.872 0.00 0.00 H+0 HETATM 192 H UNK 0 -9.902 -1.115 -2.495 0.00 0.00 H+0 HETATM 193 H UNK 0 -11.414 -0.273 -2.128 0.00 0.00 H+0 HETATM 194 H UNK 0 -10.832 -2.310 -4.307 0.00 0.00 H+0 HETATM 195 H UNK 0 -12.149 -1.167 -4.598 0.00 0.00 H+0 HETATM 196 H UNK 0 -12.859 -3.334 -3.552 0.00 0.00 H+0 HETATM 197 H UNK 0 -10.944 -3.777 -2.531 0.00 0.00 H+0 HETATM 198 H UNK 0 -14.198 -2.496 -1.780 0.00 0.00 H+0 HETATM 199 H UNK 0 -12.928 -1.288 -1.250 0.00 0.00 H+0 HETATM 200 H UNK 0 -14.116 -1.060 -4.028 0.00 0.00 H+0 HETATM 201 H UNK 0 -13.637 0.263 -2.933 0.00 0.00 H+0 HETATM 202 H UNK 0 -16.125 -0.082 -3.312 0.00 0.00 H+0 HETATM 203 H UNK 0 -15.976 -2.615 -2.734 0.00 0.00 H+0 HETATM 204 H UNK 0 -16.011 -2.017 -0.975 0.00 0.00 H+0 HETATM 205 H UNK 0 -17.321 -1.638 -2.135 0.00 0.00 H+0 HETATM 206 H UNK 0 -15.712 1.535 -1.805 0.00 0.00 H+0 HETATM 207 H UNK 0 -14.053 1.480 -0.522 0.00 0.00 H+0 HETATM 208 H UNK 0 -15.800 1.457 2.475 0.00 0.00 H+0 HETATM 209 H UNK 0 -18.289 0.314 1.684 0.00 0.00 H+0 HETATM 210 H UNK 0 -17.140 0.124 3.022 0.00 0.00 H+0 HETATM 211 H UNK 0 -18.226 -1.957 2.964 0.00 0.00 H+0 HETATM 212 H UNK 0 -19.145 -2.538 1.158 0.00 0.00 H+0 HETATM 213 H UNK 0 -16.238 -2.990 3.191 0.00 0.00 H+0 HETATM 214 H UNK 0 -16.020 -3.086 1.415 0.00 0.00 H+0 HETATM 215 H UNK 0 -15.324 -0.798 3.298 0.00 0.00 H+0 HETATM 216 H UNK 0 -13.940 -2.934 3.223 0.00 0.00 H+0 HETATM 217 H UNK 0 -13.725 -2.648 1.478 0.00 0.00 H+0 HETATM 218 H UNK 0 -11.896 -1.833 3.309 0.00 0.00 H+0 HETATM 219 H UNK 0 -12.098 -1.691 0.970 0.00 0.00 H+0 HETATM 220 H UNK 0 -13.679 -0.303 4.402 0.00 0.00 H+0 HETATM 221 H UNK 0 -13.398 0.816 2.961 0.00 0.00 H+0 HETATM 222 H UNK 0 -11.252 -0.314 4.784 0.00 0.00 H+0 HETATM 223 H UNK 0 -11.614 2.280 4.994 0.00 0.00 H+0 HETATM 224 H UNK 0 -11.259 1.197 2.210 0.00 0.00 H+0 HETATM 225 H UNK 0 -10.566 2.143 3.548 0.00 0.00 H+0 HETATM 226 H UNK 0 -9.771 -0.702 3.488 0.00 0.00 H+0 HETATM 227 H UNK 0 -7.937 1.309 3.822 0.00 0.00 H+0 HETATM 228 H UNK 0 -7.900 1.017 1.978 0.00 0.00 H+0 HETATM 229 H UNK 0 -9.474 0.998 1.178 0.00 0.00 H+0 HETATM 230 H UNK 0 -8.226 -0.695 0.144 0.00 0.00 H+0 HETATM 231 H UNK 0 -9.479 -1.475 1.115 0.00 0.00 H+0 HETATM 232 H UNK 0 -7.715 -2.812 1.450 0.00 0.00 H+0 HETATM 233 H UNK 0 -7.573 -1.858 2.923 0.00 0.00 H+0 HETATM 234 H UNK 0 -5.977 -1.623 0.293 0.00 0.00 H+0 HETATM 235 H UNK 0 -5.936 -3.381 2.097 0.00 0.00 H+0 HETATM 236 H UNK 0 -5.691 -0.070 2.999 0.00 0.00 H+0 HETATM 237 H UNK 0 -4.853 1.622 1.530 0.00 0.00 H+0 HETATM 238 H UNK 0 -4.529 -0.005 -0.722 0.00 0.00 H+0 HETATM 239 H UNK 0 -3.012 -1.362 1.444 0.00 0.00 H+0 HETATM 240 H UNK 0 -3.684 -2.025 -0.066 0.00 0.00 H+0 HETATM 241 H UNK 0 -2.187 -1.136 -0.194 0.00 0.00 H+0 CONECT 1 2 112 113 114 CONECT 2 1 3 115 116 CONECT 3 2 4 51 117 CONECT 4 3 5 CONECT 5 4 6 50 118 CONECT 6 5 7 119 120 CONECT 7 6 8 9 10 CONECT 8 7 121 122 123 CONECT 9 7 124 CONECT 10 7 11 48 125 CONECT 11 10 12 CONECT 12 11 13 47 126 CONECT 13 12 14 127 128 CONECT 14 13 15 16 129 CONECT 15 14 130 CONECT 16 14 17 45 131 CONECT 17 16 18 CONECT 18 17 19 20 CONECT 19 18 CONECT 20 18 21 22 132 CONECT 21 20 133 134 135 CONECT 22 20 23 32 136 CONECT 23 22 24 CONECT 24 23 25 31 137 CONECT 25 24 26 138 139 CONECT 26 25 27 140 141 CONECT 27 26 28 29 142 CONECT 28 27 143 CONECT 29 27 30 31 144 CONECT 30 29 145 146 147 CONECT 31 29 24 CONECT 32 22 33 37 CONECT 33 32 34 148 CONECT 34 33 35 149 CONECT 35 34 36 43 CONECT 36 35 37 38 CONECT 37 36 32 150 CONECT 38 36 39 40 CONECT 39 38 CONECT 40 38 41 151 CONECT 41 40 42 43 CONECT 42 41 152 153 154 CONECT 43 41 44 35 CONECT 44 43 CONECT 45 16 46 47 155 CONECT 46 45 156 157 158 CONECT 47 45 12 CONECT 48 10 49 50 159 CONECT 49 48 160 161 162 CONECT 50 48 5 CONECT 51 3 52 53 163 CONECT 52 51 164 165 166 CONECT 53 51 54 55 167 CONECT 54 53 168 CONECT 55 53 56 57 169 CONECT 56 55 170 171 172 CONECT 57 55 58 59 173 CONECT 58 57 174 CONECT 59 57 60 61 175 CONECT 60 59 176 177 178 CONECT 61 59 62 109 179 CONECT 62 61 63 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 180 CONECT 66 65 67 181 CONECT 67 66 68 182 183 CONECT 68 67 69 70 184 CONECT 69 68 185 CONECT 70 68 71 186 187 CONECT 71 70 72 73 188 CONECT 72 71 189 CONECT 73 71 74 190 191 CONECT 74 73 75 192 193 CONECT 75 74 76 194 195 CONECT 76 75 77 78 196 CONECT 77 76 197 CONECT 78 76 79 198 199 CONECT 79 78 80 200 201 CONECT 80 79 81 82 202 CONECT 81 80 203 204 205 CONECT 82 80 83 84 206 CONECT 83 82 207 CONECT 84 82 85 86 CONECT 85 84 CONECT 86 84 87 88 111 CONECT 87 86 208 CONECT 88 86 89 209 210 CONECT 89 88 90 91 211 CONECT 90 89 212 CONECT 91 89 92 213 214 CONECT 92 91 93 111 215 CONECT 93 92 94 216 217 CONECT 94 93 95 96 218 CONECT 95 94 219 CONECT 96 94 97 220 221 CONECT 97 96 98 99 222 CONECT 98 97 223 CONECT 99 97 100 224 225 CONECT 100 99 101 102 226 CONECT 101 100 227 CONECT 102 100 103 228 229 CONECT 103 102 104 230 231 CONECT 104 103 105 232 233 CONECT 105 104 106 107 234 CONECT 106 105 235 CONECT 107 105 108 236 CONECT 108 107 109 237 CONECT 109 108 110 61 238 CONECT 110 109 239 240 241 CONECT 111 92 86 CONECT 112 1 CONECT 113 1 CONECT 114 1 CONECT 115 2 CONECT 116 2 CONECT 117 3 CONECT 118 5 CONECT 119 6 CONECT 120 6 CONECT 121 8 CONECT 122 8 CONECT 123 8 CONECT 124 9 CONECT 125 10 CONECT 126 12 CONECT 127 13 CONECT 128 13 CONECT 129 14 CONECT 130 15 CONECT 131 16 CONECT 132 20 CONECT 133 21 CONECT 134 21 CONECT 135 21 CONECT 136 22 CONECT 137 24 CONECT 138 25 CONECT 139 25 CONECT 140 26 CONECT 141 26 CONECT 142 27 CONECT 143 28 CONECT 144 29 CONECT 145 30 CONECT 146 30 CONECT 147 30 CONECT 148 33 CONECT 149 34 CONECT 150 37 CONECT 151 40 CONECT 152 42 CONECT 153 42 CONECT 154 42 CONECT 155 45 CONECT 156 46 CONECT 157 46 CONECT 158 46 CONECT 159 48 CONECT 160 49 CONECT 161 49 CONECT 162 49 CONECT 163 51 CONECT 164 52 CONECT 165 52 CONECT 166 52 CONECT 167 53 CONECT 168 54 CONECT 169 55 CONECT 170 56 CONECT 171 56 CONECT 172 56 CONECT 173 57 CONECT 174 58 CONECT 175 59 CONECT 176 60 CONECT 177 60 CONECT 178 60 CONECT 179 61 CONECT 180 65 CONECT 181 66 CONECT 182 67 CONECT 183 67 CONECT 184 68 CONECT 185 69 CONECT 186 70 CONECT 187 70 CONECT 188 71 CONECT 189 72 CONECT 190 73 CONECT 191 73 CONECT 192 74 CONECT 193 74 CONECT 194 75 CONECT 195 75 CONECT 196 76 CONECT 197 77 CONECT 198 78 CONECT 199 78 CONECT 200 79 CONECT 201 79 CONECT 202 80 CONECT 203 81 CONECT 204 81 CONECT 205 81 CONECT 206 82 CONECT 207 83 CONECT 208 87 CONECT 209 88 CONECT 210 88 CONECT 211 89 CONECT 212 90 CONECT 213 91 CONECT 214 91 CONECT 215 92 CONECT 216 93 CONECT 217 93 CONECT 218 94 CONECT 219 95 CONECT 220 96 CONECT 221 96 CONECT 222 97 CONECT 223 98 CONECT 224 99 CONECT 225 99 CONECT 226 100 CONECT 227 101 CONECT 228 102 CONECT 229 102 CONECT 230 103 CONECT 231 103 CONECT 232 104 CONECT 233 104 CONECT 234 105 CONECT 235 106 CONECT 236 107 CONECT 237 108 CONECT 238 109 CONECT 239 110 CONECT 240 110 CONECT 241 110 MASTER 0 0 0 0 0 0 0 0 241 0 494 0 END SMILES for NP0014979 (PM100117)[H]O[C@@]([H])([C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]1([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(OC(=O)[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])C3=C([H])C([H])=C4C(=O)C(=C([H])C(=O)C4=C3[H])C([H])([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@](O[H])(C([H])([H])[H])C1([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(C([H])([H])[H])[C@]1([H])OC(=O)\C([H])=C([H])/C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C(=O)[C@]2(O[H])O[C@@]([H])(C([H])([H])[C@]([H])(O[H])C2([H])[H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(O[H])\C([H])=C([H])/[C@]1([H])C([H])([H])[H] INCHI for NP0014979 (PM100117)InChI=1S/C82H130O29/c1-13-66(106-70-40-81(12,101)79(50(11)105-70)109-69-38-65(93)77(49(10)104-69)110-80(100)47(8)76(108-68-30-29-63(91)48(9)103-68)51-25-28-61-62(32-51)64(92)31-43(4)71(61)95)44(5)73(97)45(6)74(98)46(7)75-42(3)24-27-53(84)18-15-20-56(87)34-57(88)35-58(89)36-60-37-59(90)39-82(102,111-60)78(99)72(96)41(2)23-26-52(83)17-14-19-54(85)33-55(86)21-16-22-67(94)107-75/h16,22,24-25,27-28,31-32,41-42,44-50,52-60,63,65-66,68-70,72-77,79,83-91,93,96-98,101-102H,13-15,17-21,23,26,29-30,33-40H2,1-12H3/b22-16-,27-24-/t41-,42+,44-,45-,46-,47+,48-,49+,50+,52-,53+,54-,55+,56-,57-,58+,59+,60-,63-,65+,66+,68-,69+,70-,72+,73+,74+,75-,76-,77-,79-,81+,82-/m1/s1 3D Structure for NP0014979 (PM100117) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C82H130O29 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1579.9130 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1578.86978 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3S,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(3S,5R,6R,7S,8R)-8-[(1R,3S,5R,7R,11S,12Z,14S,15R,18Z,21S,23R,27R,30R,31S,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl (2S,3R)-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3S,4S,6S)-6-{[(2S,3R,4S,6S)-6-{[(3S,5R,6R,7S,8R)-8-[(1R,3S,5R,7R,11S,12Z,14S,15R,18Z,21S,23R,27R,30R,31S,33R,35S)-3,5,7,11,21,23,27,31,33,35-decahydroxy-14,30-dimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18-dien-15-yl]-5,7-dihydroxy-4,6-dimethylnonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-4-hydroxy-2-methyloxan-3-yl (2S,3R)-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2-methyl-3-(6-methyl-5,8-dioxonaphthalen-2-yl)propanoate | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(OC1CC(C)(O)C(OC2CC(O)C(OC(=O)C(C)C(OC3CCC(O)C(C)O3)C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)C(C)O2)C(C)O1)C(C)C(O)C(C)C(O)C(C)C1OC(=O)\C=C/CC(O)CC(O)CCCC(O)CCC(C)C(O)C(=O)C2(O)CC(O)CC(CC(O)CC(O)CC(O)CCCC(O)\C=C/C1C)O2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C82H130O29/c1-13-66(106-70-40-81(12,101)79(50(11)105-70)109-69-38-65(93)77(49(10)104-69)110-80(100)47(8)76(108-68-30-29-63(91)48(9)103-68)51-25-28-61-62(32-51)64(92)31-43(4)71(61)95)44(5)73(97)45(6)74(98)46(7)75-42(3)24-27-53(84)18-15-20-56(87)34-57(88)35-58(89)36-60-37-59(90)39-82(102,111-60)78(99)72(96)41(2)23-26-52(83)17-14-19-54(85)33-55(86)21-16-22-67(94)107-75/h16,22,24-25,27-28,31-32,41-42,44-50,52-60,63,65-66,68-70,72-77,79,83-91,93,96-98,101-102H,13-15,17-21,23,26,29-30,33-40H2,1-12H3/b22-16-,27-24- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | QKRFXXPHLFAKMN-NDBUTJIBSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
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