Showing NP-Card for Efrapeptin J (NP0007908)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 05:28:08 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:58:53 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0007908 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Efrapeptin J | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Efrapeptin J is found in Tolypocladium sp. Efrapeptin J was first documented in 2008 (PMID: 18667784). Based on a literature review very few articles have been published on Efrapeptin J. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0007908 (Efrapeptin J)
Mrv1652307012119533D
254258 0 0 0 0 999 V2000
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M CHG 1 111 1
M END
3D MOL for NP0007908 (Efrapeptin J)
RDKit 3D
254258 0 0 0 0 0 0 0 0999 V2000
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M CHG 1 111 1
M END
3D SDF for NP0007908 (Efrapeptin J)
Mrv1652307012119533D
254258 0 0 0 0 999 V2000
23.8556 -3.7627 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2536 -2.7713 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5102 -3.1545 -1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5000 -1.3796 -0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3575 -0.9771 0.9566 C 0 0 2 0 0 0 0 0 0 0 0 0
25.2631 0.1646 0.5447 C 0 0 1 0 0 0 0 0 0 0 0 0
24.4443 1.2735 -0.0730 C 0 0 2 0 0 0 0 0 0 0 0 0
23.8174 0.7425 -1.3498 C 0 0 1 0 0 0 0 0 0 0 0 0
22.9097 -0.4327 -1.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
21.6073 0.0823 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1315 1.0433 -1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8414 -0.3782 0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5500 0.2053 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7893 1.6703 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0602 -0.5133 2.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5947 0.0783 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9858 -0.4999 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2481 0.5364 -0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4363 0.3203 -1.4968 C 0 0 2 0 0 0 0 0 0 0 0 0
15.3211 1.2502 -1.7032 C 0 0 2 0 0 0 0 0 0 0 0 0
15.2494 2.4874 -0.8887 C 0 0 2 0 0 0 0 0 0 0 0 0
16.1607 2.5659 0.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
16.5795 1.2105 0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4294 0.4055 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2618 -0.7292 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4842 0.7485 2.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3823 -0.1856 2.5366 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9181 -1.4975 3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4905 0.4583 3.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5771 -0.3970 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4548 0.5438 0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
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10.7202 -3.2687 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4078 2.5114 -1.6235 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5618 2.5330 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1531 3.8620 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2105 -0.4430 -2.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7954 -1.3270 -3.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9296 -0.0584 -3.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -0.6762 -4.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
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4.1411 -2.5132 -3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -1.8314 -3.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.1524 -3.8967 -1.3979 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6899 -2.7999 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7036 -3.0981 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1690 -1.4762 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 -0.4592 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3343 0.8269 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -0.9050 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5858 -1.0594 -0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3616 -2.3160 1.2807 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7750 -2.4522 1.7045 C 0 0 2 0 0 0 0 0 0 0 0 0
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-4.1559 -0.2351 0.1767 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9243 0.6333 1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6101 0.8064 2.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0698 1.3063 0.5947 N 0 0 0 0 0 0 0 0 0 0 0 0
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-23.9543 0.3610 0.0010 N 0 3 0 0 0 4 0 0 0 0 0 0
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23.3897 -4.7491 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
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26.0234 -0.1597 -0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
25.1217 2.0999 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
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23.2169 1.5431 -1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0
24.5880 0.4693 -2.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
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21.1845 -1.1628 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
19.5061 1.8858 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
20.8591 1.9263 1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
19.1980 2.3050 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
19.2552 0.1454 2.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
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17.2679 1.3987 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
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12.0945 1.4004 3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6920 -0.2826 3.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
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6.7731 2.4755 -2.5365 H 0 0 0 0 0 0 0 0 0 0 0 0
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115254 1 0 0 0 0
M CHG 1 111 1
M END
> <DATABASE_ID>
NP0007908
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]2([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C([H])([H])N1C2=[N+](C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C81H138N18O16/c1-48(2)43-53(47-96-39-30-38-95-37-29-34-61(95)96)85-69(110)76(11,12)89-64(105)55(45-50(5)6)86-62(103)51(7)84-68(109)75(9,10)90-66(107)57-32-25-28-42-99(57)74(115)81(21,22)94-71(112)78(15,16)88-60(102)46-83-59(101)35-36-82-63(104)54(44-49(3)4)87-70(111)77(13,14)93-72(113)79(17,18)91-67(108)58-33-24-27-41-98(58)73(114)80(19,20)92-65(106)56-31-23-26-40-97(56)52(8)100/h48-51,53-58H,23-47H2,1-22H3,(H12-,82,83,84,85,86,87,88,89,90,91,92,93,94,101,102,103,104,105,106,107,108,109,110,111,112,113)/p+1/t51-,53-,54+,55-,56-,57+,58+/m1/s1
> <INCHI_KEY>
FPZWWNKQAQRXAV-UHFFFAOYSA-O
> <FORMULA>
C81H139N18O16
> <MOLECULAR_WEIGHT>
1621.112
> <EXACT_MASS>
1620.061096888
> <JCHEM_ACCEPTOR_COUNT>
17
> <JCHEM_ATOM_COUNT>
254
> <JCHEM_AVERAGE_POLARIZABILITY>
180.89292429260843
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
13
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
1-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{[(2S)-1-{2-[2-(2-{3-[(2S)-2-[2-(2-{[(2S)-1-(2-{[(2R)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanamido]-4-methylpentanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}piperidin-2-yl]formamido}-2-methylpropanamido)propanamido]-4-methylpentanamido]-2-methylpropanamido}-4-methylpentyl]-1H,2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium
> <JCHEM_LOGP>
-4.164695590138408
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
11.752807708627016
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.399661406737437
> <JCHEM_POLAR_SURFACE_AREA>
445.4799999999998
> <JCHEM_REFRACTIVITY>
441.38360000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
37
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{[(2S)-1-{2-[2-(2-{3-[(2S)-2-[2-(2-{[(2S)-1-(2-{[(2R)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanamido]-4-methylpentanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}piperidin-2-yl]formamido}-2-methylpropanamido)propanamido]-4-methylpentanamido]-2-methylpropanamido}-4-methylpentyl]-2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0007908 (Efrapeptin J)
RDKit 3D
254258 0 0 0 0 0 0 0 0999 V2000
23.8556 -3.7627 0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2536 -2.7713 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
22.5102 -3.1545 -1.2981 O 0 0 0 0 0 0 0 0 0 0 0 0
23.5000 -1.3796 -0.1530 N 0 0 0 0 0 0 0 0 0 0 0 0
24.3575 -0.9771 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
25.2631 0.1646 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
24.4443 1.2735 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8174 0.7425 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9097 -0.4327 -1.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
21.6073 0.0823 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
21.1315 1.0433 -1.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
20.8414 -0.3782 0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0
19.5500 0.2053 0.8439 C 0 0 2 0 0 0 0 0 0 0 0 0
19.7893 1.6703 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0602 -0.5133 2.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
18.5947 0.0783 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
18.9858 -0.4999 -1.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2481 0.5364 -0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4363 0.3203 -1.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
15.3211 1.2502 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2494 2.4874 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0
16.1607 2.5659 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5795 1.2105 0.8066 C 0 0 1 0 0 0 0 0 0 0 0 0
15.4294 0.4055 1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2618 -0.7292 0.6930 O 0 0 0 0 0 0 0 0 0 0 0 0
14.4842 0.7485 2.2269 N 0 0 0 0 0 0 0 0 0 0 0 0
13.3823 -0.1856 2.5366 C 0 0 1 0 0 0 0 0 0 0 0 0
13.9181 -1.4975 3.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4905 0.4583 3.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5771 -0.3970 1.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
12.4548 0.5438 0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
11.9289 -1.6310 0.9854 N 0 0 0 0 0 0 0 0 0 0 0 0
11.1787 -1.7905 -0.2329 C 0 0 2 0 0 0 0 0 0 0 0 0
10.7202 -3.2687 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9818 -1.5197 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9161 -0.9486 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5557 -0.4313 0.8472 O 0 0 0 0 0 0 0 0 0 0 0 0
9.1832 -0.7704 -1.4053 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9287 0.0243 -1.4451 C 0 0 1 0 0 0 0 0 0 0 0 0
8.4602 1.4578 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4078 2.5114 -1.6235 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5618 2.5330 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1531 3.8620 -1.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2105 -0.4430 -2.6335 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7954 -1.3270 -3.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9296 -0.0584 -3.0909 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 -0.6762 -4.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2360 -2.1646 -4.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 -2.5132 -3.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0801 -1.8314 -3.3227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2190 -3.5386 -2.2795 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1524 -3.8967 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 -2.7999 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7036 -3.0981 0.2238 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1690 -1.4762 -0.4856 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5703 -0.4592 0.3714 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3343 0.8269 0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 -0.9050 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1396 -0.3068 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 -1.0594 -0.7663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3124 0.6504 0.7175 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1302 0.7151 0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7073 1.8624 1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2784 0.9719 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7596 -0.5516 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9487 -1.3684 1.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0865 -0.9713 0.7541 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3616 -2.3160 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7750 -2.4522 1.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7050 -2.1559 0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
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M CHG 1 111 1
M END
PDB for NP0007908 (Efrapeptin J)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 23.856 -3.763 0.547 0.00 0.00 C+0 HETATM 2 C UNK 0 23.254 -2.771 -0.347 0.00 0.00 C+0 HETATM 3 O UNK 0 22.510 -3.155 -1.298 0.00 0.00 O+0 HETATM 4 N UNK 0 23.500 -1.380 -0.153 0.00 0.00 N+0 HETATM 5 C UNK 0 24.358 -0.977 0.957 0.00 0.00 C+0 HETATM 6 C UNK 0 25.263 0.165 0.545 0.00 0.00 C+0 HETATM 7 C UNK 0 24.444 1.274 -0.073 0.00 0.00 C+0 HETATM 8 C UNK 0 23.817 0.743 -1.350 0.00 0.00 C+0 HETATM 9 C UNK 0 22.910 -0.433 -1.045 0.00 0.00 C+0 HETATM 10 C UNK 0 21.607 0.082 -0.605 0.00 0.00 C+0 HETATM 11 O UNK 0 21.131 1.043 -1.284 0.00 0.00 O+0 HETATM 12 N UNK 0 20.841 -0.378 0.481 0.00 0.00 N+0 HETATM 13 C UNK 0 19.550 0.205 0.844 0.00 0.00 C+0 HETATM 14 C UNK 0 19.789 1.670 1.208 0.00 0.00 C+0 HETATM 15 C UNK 0 19.060 -0.513 2.071 0.00 0.00 C+0 HETATM 16 C UNK 0 18.595 0.078 -0.270 0.00 0.00 C+0 HETATM 17 O UNK 0 18.986 -0.500 -1.355 0.00 0.00 O+0 HETATM 18 N UNK 0 17.248 0.536 -0.286 0.00 0.00 N+0 HETATM 19 C UNK 0 16.436 0.320 -1.497 0.00 0.00 C+0 HETATM 20 C UNK 0 15.321 1.250 -1.703 0.00 0.00 C+0 HETATM 21 C UNK 0 15.249 2.487 -0.889 0.00 0.00 C+0 HETATM 22 C UNK 0 16.161 2.566 0.278 0.00 0.00 C+0 HETATM 23 C UNK 0 16.579 1.210 0.807 0.00 0.00 C+0 HETATM 24 C UNK 0 15.429 0.406 1.251 0.00 0.00 C+0 HETATM 25 O UNK 0 15.262 -0.729 0.693 0.00 0.00 O+0 HETATM 26 N UNK 0 14.484 0.749 2.227 0.00 0.00 N+0 HETATM 27 C UNK 0 13.382 -0.186 2.537 0.00 0.00 C+0 HETATM 28 C UNK 0 13.918 -1.498 3.013 0.00 0.00 C+0 HETATM 29 C UNK 0 12.491 0.458 3.566 0.00 0.00 C+0 HETATM 30 C UNK 0 12.577 -0.397 1.301 0.00 0.00 C+0 HETATM 31 O UNK 0 12.455 0.544 0.477 0.00 0.00 O+0 HETATM 32 N UNK 0 11.929 -1.631 0.985 0.00 0.00 N+0 HETATM 33 C UNK 0 11.179 -1.791 -0.233 0.00 0.00 C+0 HETATM 34 C UNK 0 10.720 -3.269 -0.296 0.00 0.00 C+0 HETATM 35 C UNK 0 11.982 -1.520 -1.464 0.00 0.00 C+0 HETATM 36 C UNK 0 9.916 -0.949 -0.219 0.00 0.00 C+0 HETATM 37 O UNK 0 9.556 -0.431 0.847 0.00 0.00 O+0 HETATM 38 N UNK 0 9.183 -0.770 -1.405 0.00 0.00 N+0 HETATM 39 C UNK 0 7.929 0.024 -1.445 0.00 0.00 C+0 HETATM 40 C UNK 0 8.460 1.458 -1.581 0.00 0.00 C+0 HETATM 41 C UNK 0 7.408 2.511 -1.624 0.00 0.00 C+0 HETATM 42 C UNK 0 6.562 2.533 -0.376 0.00 0.00 C+0 HETATM 43 C UNK 0 8.153 3.862 -1.639 0.00 0.00 C+0 HETATM 44 C UNK 0 7.210 -0.443 -2.634 0.00 0.00 C+0 HETATM 45 O UNK 0 7.795 -1.327 -3.398 0.00 0.00 O+0 HETATM 46 N UNK 0 5.930 -0.058 -3.091 0.00 0.00 N+0 HETATM 47 C UNK 0 5.419 -0.676 -4.350 0.00 0.00 C+0 HETATM 48 C UNK 0 5.236 -2.165 -4.162 0.00 0.00 C+0 HETATM 49 C UNK 0 4.141 -2.513 -3.234 0.00 0.00 C+0 HETATM 50 O UNK 0 3.080 -1.831 -3.323 0.00 0.00 O+0 HETATM 51 N UNK 0 4.219 -3.539 -2.280 0.00 0.00 N+0 HETATM 52 C UNK 0 3.152 -3.897 -1.398 0.00 0.00 C+0 HETATM 53 C UNK 0 2.690 -2.800 -0.555 0.00 0.00 C+0 HETATM 54 O UNK 0 1.704 -3.098 0.224 0.00 0.00 O+0 HETATM 55 N UNK 0 3.169 -1.476 -0.486 0.00 0.00 N+0 HETATM 56 C UNK 0 2.570 -0.459 0.371 0.00 0.00 C+0 HETATM 57 C UNK 0 3.334 0.827 0.198 0.00 0.00 C+0 HETATM 58 C UNK 0 2.832 -0.905 1.816 0.00 0.00 C+0 HETATM 59 C UNK 0 1.140 -0.307 0.085 0.00 0.00 C+0 HETATM 60 O UNK 0 0.586 -1.059 -0.766 0.00 0.00 O+0 HETATM 61 N UNK 0 0.312 0.650 0.718 0.00 0.00 N+0 HETATM 62 C UNK 0 -1.130 0.715 0.401 0.00 0.00 C+0 HETATM 63 C UNK 0 -1.707 1.862 1.174 0.00 0.00 C+0 HETATM 64 C UNK 0 -1.278 0.972 -1.076 0.00 0.00 C+0 HETATM 65 C UNK 0 -1.760 -0.552 0.858 0.00 0.00 C+0 HETATM 66 O UNK 0 -0.949 -1.368 1.426 0.00 0.00 O+0 HETATM 67 N UNK 0 -3.087 -0.971 0.754 0.00 0.00 N+0 HETATM 68 C UNK 0 -3.362 -2.316 1.281 0.00 0.00 C+0 HETATM 69 C UNK 0 -4.775 -2.452 1.704 0.00 0.00 C+0 HETATM 70 C UNK 0 -5.705 -2.156 0.562 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.156 -1.234 -0.473 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.156 -0.235 0.177 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.924 0.633 1.078 0.00 0.00 C+0 HETATM 74 O UNK 0 -4.610 0.806 2.265 0.00 0.00 O+0 HETATM 75 N UNK 0 -6.070 1.306 0.595 0.00 0.00 N+0 HETATM 76 C UNK 0 -6.886 2.177 1.431 0.00 0.00 C+0 HETATM 77 C UNK 0 -6.118 3.372 1.919 0.00 0.00 C+0 HETATM 78 C UNK 0 -7.285 1.396 2.689 0.00 0.00 C+0 HETATM 79 C UNK 0 -8.094 2.627 0.711 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.257 2.216 -0.469 0.00 0.00 O+0 HETATM 81 N UNK 0 -9.072 3.484 1.270 0.00 0.00 N+0 HETATM 82 C UNK 0 -10.268 3.853 0.471 0.00 0.00 C+0 HETATM 83 C UNK 0 -10.580 5.274 0.731 0.00 0.00 C+0 HETATM 84 C UNK 0 -11.394 2.992 0.954 0.00 0.00 C+0 HETATM 85 O UNK 0 -11.463 2.709 2.195 0.00 0.00 O+0 HETATM 86 N UNK 0 -12.335 2.509 0.033 0.00 0.00 N+0 HETATM 87 C UNK 0 -13.382 1.657 0.520 0.00 0.00 C+0 HETATM 88 C UNK 0 -12.890 0.203 0.502 0.00 0.00 C+0 HETATM 89 C UNK 0 -12.486 -0.288 -0.836 0.00 0.00 C+0 HETATM 90 C UNK 0 -13.537 -0.300 -1.891 0.00 0.00 C+0 HETATM 91 C UNK 0 -11.971 -1.721 -0.663 0.00 0.00 C+0 HETATM 92 C UNK 0 -14.683 1.764 -0.122 0.00 0.00 C+0 HETATM 93 O UNK 0 -14.870 2.590 -1.042 0.00 0.00 O+0 HETATM 94 N UNK 0 -15.738 0.931 0.295 0.00 0.00 N+0 HETATM 95 C UNK 0 -17.069 0.934 -0.280 0.00 0.00 C+0 HETATM 96 C UNK 0 -17.049 0.620 -1.768 0.00 0.00 C+0 HETATM 97 C UNK 0 -17.736 2.257 -0.097 0.00 0.00 C+0 HETATM 98 C UNK 0 -17.829 -0.130 0.416 0.00 0.00 C+0 HETATM 99 O UNK 0 -17.292 -0.799 1.331 0.00 0.00 O+0 HETATM 100 N UNK 0 -19.157 -0.415 0.065 0.00 0.00 N+0 HETATM 101 C UNK 0 -19.947 -1.434 0.686 0.00 0.00 C+0 HETATM 102 C UNK 0 -20.649 -2.343 -0.274 0.00 0.00 C+0 HETATM 103 C UNK 0 -19.706 -3.074 -1.189 0.00 0.00 C+0 HETATM 104 C UNK 0 -18.707 -3.939 -0.479 0.00 0.00 C+0 HETATM 105 C UNK 0 -20.553 -3.998 -2.056 0.00 0.00 C+0 HETATM 106 C UNK 0 -20.946 -0.829 1.624 0.00 0.00 C+0 HETATM 107 N UNK 0 -21.892 0.084 1.065 0.00 0.00 N+0 HETATM 108 C UNK 0 -21.490 1.418 0.612 0.00 0.00 C+0 HETATM 109 C UNK 0 -22.049 1.752 -0.733 0.00 0.00 C+0 HETATM 110 C UNK 0 -23.225 0.899 -1.117 0.00 0.00 C+0 HETATM 111 N UNK 0 -23.954 0.361 0.001 0.00 0.00 N+1 HETATM 112 C UNK 0 -23.271 -0.244 0.914 0.00 0.00 C+0 HETATM 113 C UNK 0 -24.121 -1.208 1.647 0.00 0.00 C+0 HETATM 114 C UNK 0 -25.529 -0.865 1.209 0.00 0.00 C+0 HETATM 115 C UNK 0 -25.352 0.356 0.325 0.00 0.00 C+0 HETATM 116 H UNK 0 23.390 -4.749 0.363 0.00 0.00 H+0 HETATM 117 H UNK 0 24.960 -3.869 0.336 0.00 0.00 H+0 HETATM 118 H UNK 0 23.792 -3.485 1.636 0.00 0.00 H+0 HETATM 119 H UNK 0 25.042 -1.840 1.162 0.00 0.00 H+0 HETATM 120 H UNK 0 23.786 -0.680 1.851 0.00 0.00 H+0 HETATM 121 H UNK 0 25.780 0.553 1.435 0.00 0.00 H+0 HETATM 122 H UNK 0 26.023 -0.160 -0.194 0.00 0.00 H+0 HETATM 123 H UNK 0 25.122 2.100 -0.373 0.00 0.00 H+0 HETATM 124 H UNK 0 23.631 1.597 0.585 0.00 0.00 H+0 HETATM 125 H UNK 0 23.217 1.543 -1.806 0.00 0.00 H+0 HETATM 126 H UNK 0 24.588 0.469 -2.085 0.00 0.00 H+0 HETATM 127 H UNK 0 22.769 -0.968 -2.029 0.00 0.00 H+0 HETATM 128 H UNK 0 21.184 -1.163 1.062 0.00 0.00 H+0 HETATM 129 H UNK 0 19.506 1.886 2.246 0.00 0.00 H+0 HETATM 130 H UNK 0 20.859 1.926 1.009 0.00 0.00 H+0 HETATM 131 H UNK 0 19.198 2.305 0.540 0.00 0.00 H+0 HETATM 132 H UNK 0 19.255 0.145 2.959 0.00 0.00 H+0 HETATM 133 H UNK 0 17.996 -0.792 2.002 0.00 0.00 H+0 HETATM 134 H UNK 0 19.704 -1.429 2.243 0.00 0.00 H+0 HETATM 135 H UNK 0 16.092 -0.736 -1.444 0.00 0.00 H+0 HETATM 136 H UNK 0 17.099 0.340 -2.399 0.00 0.00 H+0 HETATM 137 H UNK 0 14.357 0.680 -1.511 0.00 0.00 H+0 HETATM 138 H UNK 0 15.187 1.524 -2.810 0.00 0.00 H+0 HETATM 139 H UNK 0 14.175 2.705 -0.622 0.00 0.00 H+0 HETATM 140 H UNK 0 15.507 3.361 -1.560 0.00 0.00 H+0 HETATM 141 H UNK 0 17.055 3.155 0.079 0.00 0.00 H+0 HETATM 142 H UNK 0 15.630 3.080 1.116 0.00 0.00 H+0 HETATM 143 H UNK 0 17.268 1.399 1.626 0.00 0.00 H+0 HETATM 144 H UNK 0 14.532 1.629 2.734 0.00 0.00 H+0 HETATM 145 H UNK 0 14.034 -2.246 2.225 0.00 0.00 H+0 HETATM 146 H UNK 0 13.171 -1.911 3.749 0.00 0.00 H+0 HETATM 147 H UNK 0 14.835 -1.332 3.612 0.00 0.00 H+0 HETATM 148 H UNK 0 12.095 1.400 3.134 0.00 0.00 H+0 HETATM 149 H UNK 0 11.692 -0.283 3.807 0.00 0.00 H+0 HETATM 150 H UNK 0 13.133 0.696 4.448 0.00 0.00 H+0 HETATM 151 H UNK 0 12.011 -2.414 1.652 0.00 0.00 H+0 HETATM 152 H UNK 0 11.594 -3.828 -0.643 0.00 0.00 H+0 HETATM 153 H UNK 0 10.328 -3.602 0.671 0.00 0.00 H+0 HETATM 154 H UNK 0 9.909 -3.365 -1.030 0.00 0.00 H+0 HETATM 155 H UNK 0 11.795 -0.441 -1.738 0.00 0.00 H+0 HETATM 156 H UNK 0 13.063 -1.691 -1.293 0.00 0.00 H+0 HETATM 157 H UNK 0 11.578 -2.131 -2.304 0.00 0.00 H+0 HETATM 158 H UNK 0 9.546 -1.214 -2.287 0.00 0.00 H+0 HETATM 159 H UNK 0 7.449 -0.099 -0.495 0.00 0.00 H+0 HETATM 160 H UNK 0 9.085 1.474 -2.500 0.00 0.00 H+0 HETATM 161 H UNK 0 9.085 1.629 -0.655 0.00 0.00 H+0 HETATM 162 H UNK 0 6.773 2.475 -2.537 0.00 0.00 H+0 HETATM 163 H UNK 0 7.035 3.236 0.352 0.00 0.00 H+0 HETATM 164 H UNK 0 5.552 2.936 -0.674 0.00 0.00 H+0 HETATM 165 H UNK 0 6.492 1.521 0.054 0.00 0.00 H+0 HETATM 166 H UNK 0 9.127 3.727 -1.147 0.00 0.00 H+0 HETATM 167 H UNK 0 8.260 4.193 -2.688 0.00 0.00 H+0 HETATM 168 H UNK 0 7.545 4.611 -1.064 0.00 0.00 H+0 HETATM 169 H UNK 0 5.360 0.620 -2.563 0.00 0.00 H+0 HETATM 170 H UNK 0 4.452 -0.218 -4.597 0.00 0.00 H+0 HETATM 171 H UNK 0 6.199 -0.521 -5.106 0.00 0.00 H+0 HETATM 172 H UNK 0 6.142 -2.721 -3.897 0.00 0.00 H+0 HETATM 173 H UNK 0 4.923 -2.605 -5.163 0.00 0.00 H+0 HETATM 174 H UNK 0 5.132 -4.073 -2.209 0.00 0.00 H+0 HETATM 175 H UNK 0 2.275 -4.217 -2.047 0.00 0.00 H+0 HETATM 176 H UNK 0 3.427 -4.804 -0.776 0.00 0.00 H+0 HETATM 177 H UNK 0 4.016 -1.184 -1.040 0.00 0.00 H+0 HETATM 178 H UNK 0 4.383 0.582 0.517 0.00 0.00 H+0 HETATM 179 H UNK 0 2.918 1.563 0.920 0.00 0.00 H+0 HETATM 180 H UNK 0 3.372 1.199 -0.829 0.00 0.00 H+0 HETATM 181 H UNK 0 3.839 -1.394 1.846 0.00 0.00 H+0 HETATM 182 H UNK 0 2.016 -1.565 2.096 0.00 0.00 H+0 HETATM 183 H UNK 0 2.915 -0.003 2.481 0.00 0.00 H+0 HETATM 184 H UNK 0 0.694 1.311 1.395 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.006 1.518 2.184 0.00 0.00 H+0 HETATM 186 H UNK 0 -2.632 2.260 0.676 0.00 0.00 H+0 HETATM 187 H UNK 0 -0.957 2.698 1.289 0.00 0.00 H+0 HETATM 188 H UNK 0 -1.513 0.020 -1.621 0.00 0.00 H+0 HETATM 189 H UNK 0 -0.311 1.409 -1.433 0.00 0.00 H+0 HETATM 190 H UNK 0 -2.044 1.717 -1.304 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.633 -2.565 2.091 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.166 -3.073 0.471 0.00 0.00 H+0 HETATM 193 H UNK 0 -4.970 -1.782 2.588 0.00 0.00 H+0 HETATM 194 H UNK 0 -4.968 -3.512 2.067 0.00 0.00 H+0 HETATM 195 H UNK 0 -5.931 -3.141 0.054 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.716 -1.826 0.935 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.593 -1.757 -1.279 0.00 0.00 H+0 HETATM 198 H UNK 0 -5.937 -0.626 -0.938 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.859 0.403 -0.692 0.00 0.00 H+0 HETATM 200 H UNK 0 -6.390 1.215 -0.405 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.865 3.997 1.069 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.806 3.928 2.615 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.253 3.032 2.535 0.00 0.00 H+0 HETATM 204 H UNK 0 -7.287 0.297 2.487 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.262 1.784 3.017 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.518 1.571 3.458 0.00 0.00 H+0 HETATM 207 H UNK 0 -8.976 3.860 2.220 0.00 0.00 H+0 HETATM 208 H UNK 0 -10.056 3.558 -0.554 0.00 0.00 H+0 HETATM 209 H UNK 0 -11.216 5.689 -0.077 0.00 0.00 H+0 HETATM 210 H UNK 0 -9.648 5.916 0.794 0.00 0.00 H+0 HETATM 211 H UNK 0 -11.079 5.411 1.719 0.00 0.00 H+0 HETATM 212 H UNK 0 -12.275 2.755 -0.964 0.00 0.00 H+0 HETATM 213 H UNK 0 -13.508 1.837 1.638 0.00 0.00 H+0 HETATM 214 H UNK 0 -12.007 0.093 1.181 0.00 0.00 H+0 HETATM 215 H UNK 0 -13.676 -0.418 0.927 0.00 0.00 H+0 HETATM 216 H UNK 0 -11.617 0.292 -1.256 0.00 0.00 H+0 HETATM 217 H UNK 0 -14.461 -0.726 -1.492 0.00 0.00 H+0 HETATM 218 H UNK 0 -13.187 -1.053 -2.668 0.00 0.00 H+0 HETATM 219 H UNK 0 -13.649 0.642 -2.456 0.00 0.00 H+0 HETATM 220 H UNK 0 -11.254 -1.978 -1.454 0.00 0.00 H+0 HETATM 221 H UNK 0 -11.504 -1.802 0.367 0.00 0.00 H+0 HETATM 222 H UNK 0 -12.862 -2.372 -0.731 0.00 0.00 H+0 HETATM 223 H UNK 0 -15.520 0.259 1.103 0.00 0.00 H+0 HETATM 224 H UNK 0 -18.058 0.850 -2.156 0.00 0.00 H+0 HETATM 225 H UNK 0 -16.267 1.210 -2.237 0.00 0.00 H+0 HETATM 226 H UNK 0 -16.807 -0.456 -1.943 0.00 0.00 H+0 HETATM 227 H UNK 0 -18.077 2.366 0.964 0.00 0.00 H+0 HETATM 228 H UNK 0 -18.639 2.326 -0.753 0.00 0.00 H+0 HETATM 229 H UNK 0 -17.030 3.074 -0.307 0.00 0.00 H+0 HETATM 230 H UNK 0 -19.598 0.126 -0.707 0.00 0.00 H+0 HETATM 231 H UNK 0 -19.236 -2.008 1.352 0.00 0.00 H+0 HETATM 232 H UNK 0 -21.186 -3.109 0.320 0.00 0.00 H+0 HETATM 233 H UNK 0 -21.344 -1.759 -0.871 0.00 0.00 H+0 HETATM 234 H UNK 0 -19.203 -2.379 -1.911 0.00 0.00 H+0 HETATM 235 H UNK 0 -17.975 -4.293 -1.257 0.00 0.00 H+0 HETATM 236 H UNK 0 -18.092 -3.410 0.266 0.00 0.00 H+0 HETATM 237 H UNK 0 -19.127 -4.840 -0.029 0.00 0.00 H+0 HETATM 238 H UNK 0 -21.152 -3.381 -2.756 0.00 0.00 H+0 HETATM 239 H UNK 0 -19.857 -4.687 -2.570 0.00 0.00 H+0 HETATM 240 H UNK 0 -21.195 -4.579 -1.351 0.00 0.00 H+0 HETATM 241 H UNK 0 -21.562 -1.627 2.136 0.00 0.00 H+0 HETATM 242 H UNK 0 -20.436 -0.325 2.499 0.00 0.00 H+0 HETATM 243 H UNK 0 -20.443 1.649 0.780 0.00 0.00 H+0 HETATM 244 H UNK 0 -22.040 2.126 1.332 0.00 0.00 H+0 HETATM 245 H UNK 0 -21.274 1.601 -1.499 0.00 0.00 H+0 HETATM 246 H UNK 0 -22.331 2.842 -0.810 0.00 0.00 H+0 HETATM 247 H UNK 0 -23.923 1.557 -1.700 0.00 0.00 H+0 HETATM 248 H UNK 0 -22.916 0.115 -1.843 0.00 0.00 H+0 HETATM 249 H UNK 0 -23.852 -2.258 1.324 0.00 0.00 H+0 HETATM 250 H UNK 0 -23.966 -1.168 2.728 0.00 0.00 H+0 HETATM 251 H UNK 0 -26.173 -0.682 2.077 0.00 0.00 H+0 HETATM 252 H UNK 0 -25.907 -1.709 0.572 0.00 0.00 H+0 HETATM 253 H UNK 0 -25.680 1.271 0.842 0.00 0.00 H+0 HETATM 254 H UNK 0 -25.950 0.264 -0.594 0.00 0.00 H+0 CONECT 1 2 116 117 118 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 9 CONECT 5 4 6 119 120 CONECT 6 5 7 121 122 CONECT 7 6 8 123 124 CONECT 8 7 9 125 126 CONECT 9 8 10 4 127 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 128 CONECT 13 12 14 15 16 CONECT 14 13 129 130 131 CONECT 15 13 132 133 134 CONECT 16 13 17 18 CONECT 17 16 CONECT 18 16 19 23 CONECT 19 18 20 135 136 CONECT 20 19 21 137 138 CONECT 21 20 22 139 140 CONECT 22 21 23 141 142 CONECT 23 22 24 18 143 CONECT 24 23 25 26 CONECT 25 24 CONECT 26 24 27 144 CONECT 27 26 28 29 30 CONECT 28 27 145 146 147 CONECT 29 27 148 149 150 CONECT 30 27 31 32 CONECT 31 30 CONECT 32 30 33 151 CONECT 33 32 34 35 36 CONECT 34 33 152 153 154 CONECT 35 33 155 156 157 CONECT 36 33 37 38 CONECT 37 36 CONECT 38 36 39 158 CONECT 39 38 40 44 159 CONECT 40 39 41 160 161 CONECT 41 40 42 43 162 CONECT 42 41 163 164 165 CONECT 43 41 166 167 168 CONECT 44 39 45 46 CONECT 45 44 CONECT 46 44 47 169 CONECT 47 46 48 170 171 CONECT 48 47 49 172 173 CONECT 49 48 50 51 CONECT 50 49 CONECT 51 49 52 174 CONECT 52 51 53 175 176 CONECT 53 52 54 55 CONECT 54 53 CONECT 55 53 56 177 CONECT 56 55 57 58 59 CONECT 57 56 178 179 180 CONECT 58 56 181 182 183 CONECT 59 56 60 61 CONECT 60 59 CONECT 61 59 62 184 CONECT 62 61 63 64 65 CONECT 63 62 185 186 187 CONECT 64 62 188 189 190 CONECT 65 62 66 67 CONECT 66 65 CONECT 67 65 68 72 CONECT 68 67 69 191 192 CONECT 69 68 70 193 194 CONECT 70 69 71 195 196 CONECT 71 70 72 197 198 CONECT 72 71 73 67 199 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 200 CONECT 76 75 77 78 79 CONECT 77 76 201 202 203 CONECT 78 76 204 205 206 CONECT 79 76 80 81 CONECT 80 79 CONECT 81 79 82 207 CONECT 82 81 83 84 208 CONECT 83 82 209 210 211 CONECT 84 82 85 86 CONECT 85 84 CONECT 86 84 87 212 CONECT 87 86 88 92 213 CONECT 88 87 89 214 215 CONECT 89 88 90 91 216 CONECT 90 89 217 218 219 CONECT 91 89 220 221 222 CONECT 92 87 93 94 CONECT 93 92 CONECT 94 92 95 223 CONECT 95 94 96 97 98 CONECT 96 95 224 225 226 CONECT 97 95 227 228 229 CONECT 98 95 99 100 CONECT 99 98 CONECT 100 98 101 230 CONECT 101 100 102 106 231 CONECT 102 101 103 232 233 CONECT 103 102 104 105 234 CONECT 104 103 235 236 237 CONECT 105 103 238 239 240 CONECT 106 101 107 241 242 CONECT 107 106 108 112 CONECT 108 107 109 243 244 CONECT 109 108 110 245 246 CONECT 110 109 111 247 248 CONECT 111 110 112 115 CONECT 112 111 113 107 CONECT 113 112 114 249 250 CONECT 114 113 115 251 252 CONECT 115 114 111 253 254 CONECT 116 1 CONECT 117 1 CONECT 118 1 CONECT 119 5 CONECT 120 5 CONECT 121 6 CONECT 122 6 CONECT 123 7 CONECT 124 7 CONECT 125 8 CONECT 126 8 CONECT 127 9 CONECT 128 12 CONECT 129 14 CONECT 130 14 CONECT 131 14 CONECT 132 15 CONECT 133 15 CONECT 134 15 CONECT 135 19 CONECT 136 19 CONECT 137 20 CONECT 138 20 CONECT 139 21 CONECT 140 21 CONECT 141 22 CONECT 142 22 CONECT 143 23 CONECT 144 26 CONECT 145 28 CONECT 146 28 CONECT 147 28 CONECT 148 29 CONECT 149 29 CONECT 150 29 CONECT 151 32 CONECT 152 34 CONECT 153 34 CONECT 154 34 CONECT 155 35 CONECT 156 35 CONECT 157 35 CONECT 158 38 CONECT 159 39 CONECT 160 40 CONECT 161 40 CONECT 162 41 CONECT 163 42 CONECT 164 42 CONECT 165 42 CONECT 166 43 CONECT 167 43 CONECT 168 43 CONECT 169 46 CONECT 170 47 CONECT 171 47 CONECT 172 48 CONECT 173 48 CONECT 174 51 CONECT 175 52 CONECT 176 52 CONECT 177 55 CONECT 178 57 CONECT 179 57 CONECT 180 57 CONECT 181 58 CONECT 182 58 CONECT 183 58 CONECT 184 61 CONECT 185 63 CONECT 186 63 CONECT 187 63 CONECT 188 64 CONECT 189 64 CONECT 190 64 CONECT 191 68 CONECT 192 68 CONECT 193 69 CONECT 194 69 CONECT 195 70 CONECT 196 70 CONECT 197 71 CONECT 198 71 CONECT 199 72 CONECT 200 75 CONECT 201 77 CONECT 202 77 CONECT 203 77 CONECT 204 78 CONECT 205 78 CONECT 206 78 CONECT 207 81 CONECT 208 82 CONECT 209 83 CONECT 210 83 CONECT 211 83 CONECT 212 86 CONECT 213 87 CONECT 214 88 CONECT 215 88 CONECT 216 89 CONECT 217 90 CONECT 218 90 CONECT 219 90 CONECT 220 91 CONECT 221 91 CONECT 222 91 CONECT 223 94 CONECT 224 96 CONECT 225 96 CONECT 226 96 CONECT 227 97 CONECT 228 97 CONECT 229 97 CONECT 230 100 CONECT 231 101 CONECT 232 102 CONECT 233 102 CONECT 234 103 CONECT 235 104 CONECT 236 104 CONECT 237 104 CONECT 238 105 CONECT 239 105 CONECT 240 105 CONECT 241 106 CONECT 242 106 CONECT 243 108 CONECT 244 108 CONECT 245 109 CONECT 246 109 CONECT 247 110 CONECT 248 110 CONECT 249 113 CONECT 250 113 CONECT 251 114 CONECT 252 114 CONECT 253 115 CONECT 254 115 MASTER 0 0 0 0 0 0 0 0 254 0 516 0 END SMILES for NP0007908 (Efrapeptin J)[H]N(C(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]1([H])N(C(=O)C(N([H])C(=O)[C@]2([H])N(C(=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C2([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C(=O)N([H])C(C(=O)N([H])C(C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(C(=O)N([H])[C@@]([H])(C([H])([H])N1C2=[N+](C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0007908 (Efrapeptin J)InChI=1S/C81H138N18O16/c1-48(2)43-53(47-96-39-30-38-95-37-29-34-61(95)96)85-69(110)76(11,12)89-64(105)55(45-50(5)6)86-62(103)51(7)84-68(109)75(9,10)90-66(107)57-32-25-28-42-99(57)74(115)81(21,22)94-71(112)78(15,16)88-60(102)46-83-59(101)35-36-82-63(104)54(44-49(3)4)87-70(111)77(13,14)93-72(113)79(17,18)91-67(108)58-33-24-27-41-98(58)73(114)80(19,20)92-65(106)56-31-23-26-40-97(56)52(8)100/h48-51,53-58H,23-47H2,1-22H3,(H12-,82,83,84,85,86,87,88,89,90,91,92,93,94,101,102,103,104,105,106,107,108,109,110,111,112,113)/p+1/t51-,53-,54+,55-,56-,57+,58+/m1/s1 3D Structure for NP0007908 (Efrapeptin J) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C81H139N18O16 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1621.1120 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1620.06110 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 1-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{[(2S)-1-{2-[2-(2-{3-[(2S)-2-[2-(2-{[(2S)-1-(2-{[(2R)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanamido]-4-methylpentanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}piperidin-2-yl]formamido}-2-methylpropanamido)propanamido]-4-methylpentanamido]-2-methylpropanamido}-4-methylpentyl]-1H,2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 1-[(2R)-2-{2-[(2R)-2-[(2R)-2-(2-{[(2S)-1-{2-[2-(2-{3-[(2S)-2-[2-(2-{[(2S)-1-(2-{[(2R)-1-acetylpiperidin-2-yl]formamido}-2-methylpropanoyl)piperidin-2-yl]formamido}-2-methylpropanamido)-2-methylpropanamido]-4-methylpentanamido]propanamido}acetamido)-2-methylpropanamido]-2-methylpropanoyl}piperidin-2-yl]formamido}-2-methylpropanamido)propanamido]-4-methylpentanamido]-2-methylpropanamido}-4-methylpentyl]-2H,3H,4H,6H,7H,8H-5lambda5-pyrrolo[1,2-a]pyrimidin-5-ylium | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(CN1CCC[N+]2=C1CCC2)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C1CCCCN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)CNC(=O)CCNC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C1CCCCN1C(=O)C(C)(C)NC(=O)C1CCCCN1C(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C81H138N18O16/c1-48(2)43-53(47-96-39-30-38-95-37-29-34-61(95)96)85-69(110)76(11,12)89-64(105)55(45-50(5)6)86-62(103)51(7)84-68(109)75(9,10)90-66(107)57-32-25-28-42-99(57)74(115)81(21,22)94-71(112)78(15,16)88-60(102)46-83-59(101)35-36-82-63(104)54(44-49(3)4)87-70(111)77(13,14)93-72(113)79(17,18)91-67(108)58-33-24-27-41-98(58)73(114)80(19,20)92-65(106)56-31-23-26-40-97(56)52(8)100/h48-51,53-58H,23-47H2,1-22H3,(H12-,82,83,84,85,86,87,88,89,90,91,92,93,94,101,102,103,104,105,106,107,108,109,110,111,112,113)/p+1 | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FPZWWNKQAQRXAV-UHFFFAOYSA-O | ||||||||||||||||||||||||||||||||||||||||||||||||
| 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 | NPA018907 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 29213938 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 74368875 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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