Showing NP-Card for Ampullosporin C (NP0003648)
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| Version | 2.0 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:50:19 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:46:59 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003648 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | ||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | |||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Ampullosporin C | ||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | ||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Ampullosporin C is found in Sepedonium, Sepedonium ampullosporum and Sepedonium ampullosporum HKI-0053. Based on a literature review very few articles have been published on 2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-(1H-indol-3-yl)propylidene}amino)propylidene]amino}-2-methylpropylidene)amino]-2-methylpropylidene}amino)-4-methylpentylidene]amino}-2-methylpropylidene)amino]-N-{1-[(1-{[1-({1-[(1-{[1-({1-[(1-hydroxy-4-methylpentan-2-yl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}-3-methylbutyl)-C-hydroxycarbonimidoyl]-3-(C-hydroxycarbonimidoyl)propyl}-C-hydroxycarbonimidoyl)-1-methylethyl]-C-hydroxycarbonimidoyl}ethyl)-C-hydroxycarbonimidoyl]-1-methylethyl}pentanediimidic acid. | ||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003648 (Ampullosporin C)
Mrv1652307012117113D
239240 0 0 0 0 999 V2000
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114239 1 0 0 0 0
M END
3D MOL for NP0003648 (Ampullosporin C)
RDKit 3D
239240 0 0 0 0 0 0 0 0999 V2000
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M END
3D SDF for NP0003648 (Ampullosporin C)
Mrv1652307012117113D
239240 0 0 0 0 999 V2000
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2.9346 2.6085 -4.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9533 4.8337 -3.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1972 5.3489 -4.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8213 5.5544 -6.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 4.1216 -7.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1113 2.5578 -5.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.1880 4.5880 -6.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
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114238 1 0 0 0 0
114239 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003648
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([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])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C([H])([H])C(=O)N([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])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H125N19O19/c1-38(2)32-45(37-96)84-59(103)48(26-29-54(77)98)86-67(111)73(14,15)93-63(107)51(33-39(3)4)85-60(104)49(27-30-55(78)99)87-66(110)72(12,13)90-58(102)42(8)82-65(109)71(10,11)92-62(106)50(28-31-56(79)100)88-68(112)74(16,17)94-64(108)52(34-40(5)6)89-69(113)75(18,19)95-70(114)76(20,21)91-57(101)41(7)81-61(105)53(83-43(9)97)35-44-36-80-47-25-23-22-24-46(44)47/h22-25,36,38-42,45,48-53,80,96H,26-35,37H2,1-21H3,(H2,77,98)(H2,78,99)(H2,79,100)(H,81,105)(H,82,109)(H,83,97)(H,84,103)(H,85,104)(H,86,111)(H,87,110)(H,88,112)(H,89,113)(H,90,102)(H,91,101)(H,92,106)(H,93,107)(H,94,108)(H,95,114)/t41-,42-,45-,48+,49+,50+,51+,52-,53-/m1/s1
> <INCHI_KEY>
HEFSVWRWNZCEMK-UHFFFAOYSA-N
> <FORMULA>
C76H125N19O19
> <MOLECULAR_WEIGHT>
1608.95
> <EXACT_MASS>
1607.939912881
> <JCHEM_ACCEPTOR_COUNT>
19
> <JCHEM_ATOM_COUNT>
239
> <JCHEM_AVERAGE_POLARIZABILITY>
171.99740654855648
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
20
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-N-(1-{[(1R)-1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}-1-methylethyl)-2-{2-[(2R)-2-(2-{2-[(2R)-2-[(2R)-2-acetamido-3-(1H-indol-3-yl)propanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_LOGP>
-3.957671022666663
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.7721531499298
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.405040748728455
> <JCHEM_POLAR_SURFACE_AREA>
601.7899999999998
> <JCHEM_REFRACTIVITY>
415.0812000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
47
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-{[(1R)-1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}-1-methylethyl)-2-{2-[(2R)-2-(2-{2-[(2R)-2-[(2R)-2-acetamido-3-(1H-indol-3-yl)propanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanamido}pentanediamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003648 (Ampullosporin C)
RDKit 3D
239240 0 0 0 0 0 0 0 0999 V2000
-7.1986 -6.1509 -6.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9080 -6.8441 -6.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 -7.5208 -7.0853 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 -6.7861 -4.9256 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7201 -7.4704 -5.0046 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2140 -8.2172 -3.8599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9747 -7.5364 -2.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7578 -7.0103 -2.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.2162 -6.5649 -0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8626 -6.1602 0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1934 -6.4265 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.2152 -7.5126 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.3771 -6.3395 -6.6826 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1783 -7.2461 -7.7791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 -5.6943 -5.9183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3629 -5.0732 -4.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0412 -5.7887 -6.3614 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 -5.2068 -5.7824 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1288 -3.6538 -5.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 -5.6347 -6.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3773 -5.4747 -4.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4670 -5.9836 -3.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6039 -5.1313 -3.6682 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8777 -5.3130 -2.2641 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4174 -5.0375 -2.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 -6.6410 -1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 -4.2292 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7864 -3.2661 -2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 -4.2277 -0.0280 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5746 -3.1130 0.6389 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6075 -2.3125 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3792 -3.0146 2.4457 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3486 -2.0098 3.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3379 -4.0642 1.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4279 -3.4095 1.5256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4448 -4.4173 2.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3296 -2.5332 1.5286 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1099 -2.6394 2.3102 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5070 -4.0191 2.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 -2.4185 3.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 -1.6427 1.8349 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.2493 -1.5780 2.2541 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 -0.6069 1.6528 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.7514 -2.6405 -1.5510 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0544 -3.2530 -2.6581 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.1072 0.0594 2.5029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1657 -0.2540 3.7151 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9757 1.0328 1.9149 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 1.7982 2.4456 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.0675 0.8906 3.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7636 2.4603 1.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6567 2.9355 3.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 2.8173 4.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3748 4.1649 3.2781 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1277 5.3185 4.0706 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3061 6.1634 4.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0438 6.1780 3.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0196 5.5021 3.1191 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0480 7.5528 3.3482 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8334 8.1639 2.7610 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5659 7.4992 1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 9.6305 2.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7461 8.1463 3.7269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0445 8.4823 4.9097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4336 7.7796 3.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4130 7.7967 4.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8198 6.5473 5.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 6.3133 6.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5014 5.1249 7.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 4.7159 8.5644 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4540 4.4688 6.8538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8904 7.6586 3.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9595 7.5307 2.6654 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1183 7.6432 4.6251 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3908 7.4464 3.8573 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5365 7.7337 4.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9038 7.6016 4.1447 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0621 8.5609 2.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8880 8.0856 5.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2734 5.9585 3.4977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8976 5.2304 4.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 5.4763 2.2071 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3201 4.0488 1.9783 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8174 3.8630 2.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1577 3.2842 2.9588 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 3.6429 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5514 4.1728 -0.0237 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7151 2.6808 -0.0245 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8581 2.2235 -1.4099 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1299 0.9251 -1.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1011 0.2412 -2.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -1.0366 -2.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2834 -2.0563 -3.6961 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6375 -1.2008 -1.7021 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0818 3.2245 -2.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 3.9976 -1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2621 3.2149 -3.6295 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 4.1533 -4.4458 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3641 4.8102 -5.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9405 3.8256 -6.2848 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4848 3.2536 -5.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4079 4.0876 -6.0363 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1310 5.0714 -5.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4165 3.1351 -6.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1382 -5.4476 -6.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0497 -6.7979 -6.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3440 -5.4605 -5.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2740 -6.2416 -4.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 -8.3049 -5.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9668 -9.0898 -3.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003648 (Ampullosporin C)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 -7.199 -6.151 -6.024 0.00 0.00 C+0 HETATM 2 C UNK 0 -5.908 -6.844 -6.021 0.00 0.00 C+0 HETATM 3 O UNK 0 -5.646 -7.521 -7.085 0.00 0.00 O+0 HETATM 4 N UNK 0 -4.974 -6.786 -4.926 0.00 0.00 N+0 HETATM 5 C UNK 0 -3.720 -7.470 -5.005 0.00 0.00 C+0 HETATM 6 C UNK 0 -3.214 -8.217 -3.860 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.975 -7.536 -2.602 0.00 0.00 C+0 HETATM 8 C UNK 0 -1.758 -7.010 -2.183 0.00 0.00 C+0 HETATM 9 N UNK 0 -1.933 -6.427 -0.972 0.00 0.00 N+0 HETATM 10 C UNK 0 -3.216 -6.565 -0.599 0.00 0.00 C+0 HETATM 11 C UNK 0 -3.863 -6.160 0.554 0.00 0.00 C+0 HETATM 12 C UNK 0 -5.193 -6.426 0.742 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.872 -7.105 -0.236 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.215 -7.513 -1.404 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.877 -7.256 -1.614 0.00 0.00 C+0 HETATM 16 C UNK 0 -2.699 -6.665 -5.773 0.00 0.00 C+0 HETATM 17 O UNK 0 -3.033 -5.569 -6.340 0.00 0.00 O+0 HETATM 18 N UNK 0 -1.348 -7.057 -5.920 0.00 0.00 N+0 HETATM 19 C UNK 0 -0.377 -6.340 -6.683 0.00 0.00 C+0 HETATM 20 C UNK 0 0.178 -7.246 -7.779 0.00 0.00 C+0 HETATM 21 C UNK 0 0.710 -5.694 -5.918 0.00 0.00 C+0 HETATM 22 O UNK 0 0.363 -5.073 -4.877 0.00 0.00 O+0 HETATM 23 N UNK 0 2.041 -5.789 -6.361 0.00 0.00 N+0 HETATM 24 C UNK 0 3.216 -5.207 -5.782 0.00 0.00 C+0 HETATM 25 C UNK 0 3.129 -3.654 -5.952 0.00 0.00 C+0 HETATM 26 C UNK 0 4.426 -5.635 -6.553 0.00 0.00 C+0 HETATM 27 C UNK 0 3.377 -5.475 -4.316 0.00 0.00 C+0 HETATM 28 O UNK 0 2.467 -5.984 -3.653 0.00 0.00 O+0 HETATM 29 N UNK 0 4.604 -5.131 -3.668 0.00 0.00 N+0 HETATM 30 C UNK 0 4.878 -5.313 -2.264 0.00 0.00 C+0 HETATM 31 C UNK 0 6.417 -5.037 -2.150 0.00 0.00 C+0 HETATM 32 C UNK 0 4.623 -6.641 -1.706 0.00 0.00 C+0 HETATM 33 C UNK 0 4.259 -4.229 -1.445 0.00 0.00 C+0 HETATM 34 O UNK 0 3.786 -3.266 -2.083 0.00 0.00 O+0 HETATM 35 N UNK 0 4.169 -4.228 -0.028 0.00 0.00 N+0 HETATM 36 C UNK 0 3.575 -3.113 0.639 0.00 0.00 C+0 HETATM 37 C UNK 0 4.607 -2.313 1.396 0.00 0.00 C+0 HETATM 38 C UNK 0 5.379 -3.015 2.446 0.00 0.00 C+0 HETATM 39 C UNK 0 6.349 -2.010 3.116 0.00 0.00 C+0 HETATM 40 C UNK 0 6.338 -4.064 1.859 0.00 0.00 C+0 HETATM 41 C UNK 0 2.428 -3.410 1.526 0.00 0.00 C+0 HETATM 42 O UNK 0 2.445 -4.417 2.239 0.00 0.00 O+0 HETATM 43 N UNK 0 1.330 -2.533 1.529 0.00 0.00 N+0 HETATM 44 C UNK 0 0.110 -2.639 2.310 0.00 0.00 C+0 HETATM 45 C UNK 0 -0.507 -4.019 2.132 0.00 0.00 C+0 HETATM 46 C UNK 0 0.405 -2.418 3.744 0.00 0.00 C+0 HETATM 47 C UNK 0 -0.884 -1.643 1.835 0.00 0.00 C+0 HETATM 48 O UNK 0 -0.512 -0.799 0.989 0.00 0.00 O+0 HETATM 49 N UNK 0 -2.249 -1.578 2.254 0.00 0.00 N+0 HETATM 50 C UNK 0 -3.112 -0.607 1.653 0.00 0.00 C+0 HETATM 51 C UNK 0 -3.944 -1.346 0.545 0.00 0.00 C+0 HETATM 52 C UNK 0 -3.006 -1.944 -0.490 0.00 0.00 C+0 HETATM 53 C UNK 0 -3.751 -2.640 -1.551 0.00 0.00 C+0 HETATM 54 N UNK 0 -3.054 -3.253 -2.658 0.00 0.00 N+0 HETATM 55 O UNK 0 -4.987 -2.729 -1.540 0.00 0.00 O+0 HETATM 56 C UNK 0 -4.107 0.059 2.503 0.00 0.00 C+0 HETATM 57 O UNK 0 -4.166 -0.254 3.715 0.00 0.00 O+0 HETATM 58 N UNK 0 -4.976 1.033 1.915 0.00 0.00 N+0 HETATM 59 C UNK 0 -6.009 1.798 2.446 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.067 0.891 3.049 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.764 2.460 1.249 0.00 0.00 C+0 HETATM 62 C UNK 0 -5.657 2.936 3.325 0.00 0.00 C+0 HETATM 63 O UNK 0 -4.708 2.817 4.120 0.00 0.00 O+0 HETATM 64 N UNK 0 -6.375 4.165 3.278 0.00 0.00 N+0 HETATM 65 C UNK 0 -6.128 5.319 4.071 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.306 6.163 4.400 0.00 0.00 C+0 HETATM 67 C UNK 0 -5.044 6.178 3.498 0.00 0.00 C+0 HETATM 68 O UNK 0 -4.020 5.502 3.119 0.00 0.00 O+0 HETATM 69 N UNK 0 -5.048 7.553 3.348 0.00 0.00 N+0 HETATM 70 C UNK 0 -3.833 8.164 2.761 0.00 0.00 C+0 HETATM 71 C UNK 0 -3.566 7.499 1.450 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.125 9.630 2.435 0.00 0.00 C+0 HETATM 73 C UNK 0 -2.746 8.146 3.727 0.00 0.00 C+0 HETATM 74 O UNK 0 -3.045 8.482 4.910 0.00 0.00 O+0 HETATM 75 N UNK 0 -1.434 7.780 3.432 0.00 0.00 N+0 HETATM 76 C UNK 0 -0.413 7.797 4.539 0.00 0.00 C+0 HETATM 77 C UNK 0 -0.820 6.547 5.363 0.00 0.00 C+0 HETATM 78 C UNK 0 0.015 6.313 6.561 0.00 0.00 C+0 HETATM 79 C UNK 0 -0.501 5.125 7.325 0.00 0.00 C+0 HETATM 80 N UNK 0 0.053 4.716 8.564 0.00 0.00 N+0 HETATM 81 O UNK 0 -1.454 4.469 6.854 0.00 0.00 O+0 HETATM 82 C UNK 0 0.890 7.659 3.948 0.00 0.00 C+0 HETATM 83 O UNK 0 0.960 7.531 2.665 0.00 0.00 O+0 HETATM 84 N UNK 0 2.118 7.643 4.625 0.00 0.00 N+0 HETATM 85 C UNK 0 3.391 7.446 3.857 0.00 0.00 C+0 HETATM 86 C UNK 0 4.537 7.734 4.739 0.00 0.00 C+0 HETATM 87 C UNK 0 5.904 7.602 4.145 0.00 0.00 C+0 HETATM 88 C UNK 0 6.062 8.561 2.986 0.00 0.00 C+0 HETATM 89 C UNK 0 6.888 8.086 5.233 0.00 0.00 C+0 HETATM 90 C UNK 0 3.273 5.958 3.498 0.00 0.00 C+0 HETATM 91 O UNK 0 2.898 5.230 4.447 0.00 0.00 O+0 HETATM 92 N UNK 0 3.551 5.476 2.207 0.00 0.00 N+0 HETATM 93 C UNK 0 3.320 4.049 1.978 0.00 0.00 C+0 HETATM 94 C UNK 0 1.817 3.863 2.232 0.00 0.00 C+0 HETATM 95 C UNK 0 4.158 3.284 2.959 0.00 0.00 C+0 HETATM 96 C UNK 0 3.583 3.643 0.570 0.00 0.00 C+0 HETATM 97 O UNK 0 4.551 4.173 -0.024 0.00 0.00 O+0 HETATM 98 N UNK 0 2.715 2.681 -0.025 0.00 0.00 N+0 HETATM 99 C UNK 0 2.858 2.224 -1.410 0.00 0.00 C+0 HETATM 100 C UNK 0 2.130 0.925 -1.485 0.00 0.00 C+0 HETATM 101 C UNK 0 2.101 0.241 -2.819 0.00 0.00 C+0 HETATM 102 C UNK 0 1.327 -1.037 -2.748 0.00 0.00 C+0 HETATM 103 N UNK 0 1.283 -2.056 -3.696 0.00 0.00 N+0 HETATM 104 O UNK 0 0.638 -1.201 -1.702 0.00 0.00 O+0 HETATM 105 C UNK 0 2.082 3.224 -2.242 0.00 0.00 C+0 HETATM 106 O UNK 0 1.321 3.998 -1.622 0.00 0.00 O+0 HETATM 107 N UNK 0 2.262 3.215 -3.630 0.00 0.00 N+0 HETATM 108 C UNK 0 1.481 4.153 -4.446 0.00 0.00 C+0 HETATM 109 C UNK 0 2.364 4.810 -5.452 0.00 0.00 C+0 HETATM 110 O UNK 0 2.941 3.826 -6.285 0.00 0.00 O+0 HETATM 111 C UNK 0 0.485 3.254 -5.170 0.00 0.00 C+0 HETATM 112 C UNK 0 -0.408 4.088 -6.036 0.00 0.00 C+0 HETATM 113 C UNK 0 -1.131 5.071 -5.107 0.00 0.00 C+0 HETATM 114 C UNK 0 -1.417 3.135 -6.670 0.00 0.00 C+0 HETATM 115 H UNK 0 -7.138 -5.448 -6.914 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.050 -6.798 -6.252 0.00 0.00 H+0 HETATM 117 H UNK 0 -7.344 -5.460 -5.163 0.00 0.00 H+0 HETATM 118 H UNK 0 -5.274 -6.242 -4.098 0.00 0.00 H+0 HETATM 119 H UNK 0 -3.926 -8.305 -5.814 0.00 0.00 H+0 HETATM 120 H UNK 0 -3.967 -9.090 -3.707 0.00 0.00 H+0 HETATM 121 H UNK 0 -2.301 -8.799 -4.182 0.00 0.00 H+0 HETATM 122 H UNK 0 -0.779 -7.025 -2.677 0.00 0.00 H+0 HETATM 123 H UNK 0 -1.193 -5.933 -0.406 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.340 -5.621 1.355 0.00 0.00 H+0 HETATM 125 H UNK 0 -5.654 -6.076 1.667 0.00 0.00 H+0 HETATM 126 H UNK 0 -6.902 -7.320 -0.103 0.00 0.00 H+0 HETATM 127 H UNK 0 -5.742 -8.038 -2.179 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.025 -7.933 -5.435 0.00 0.00 H+0 HETATM 129 H UNK 0 -0.951 -5.527 -7.270 0.00 0.00 H+0 HETATM 130 H UNK 0 0.666 -6.607 -8.531 0.00 0.00 H+0 HETATM 131 H UNK 0 0.897 -7.950 -7.373 0.00 0.00 H+0 HETATM 132 H UNK 0 -0.669 -7.776 -8.286 0.00 0.00 H+0 HETATM 133 H UNK 0 2.186 -6.372 -7.244 0.00 0.00 H+0 HETATM 134 H UNK 0 2.096 -3.363 -6.170 0.00 0.00 H+0 HETATM 135 H UNK 0 3.553 -3.236 -5.045 0.00 0.00 H+0 HETATM 136 H UNK 0 3.816 -3.423 -6.784 0.00 0.00 H+0 HETATM 137 H UNK 0 4.170 -5.611 -7.643 0.00 0.00 H+0 HETATM 138 H UNK 0 5.332 -5.037 -6.310 0.00 0.00 H+0 HETATM 139 H UNK 0 4.576 -6.721 -6.339 0.00 0.00 H+0 HETATM 140 H UNK 0 5.326 -4.723 -4.281 0.00 0.00 H+0 HETATM 141 H UNK 0 6.819 -5.593 -1.302 0.00 0.00 H+0 HETATM 142 H UNK 0 6.908 -5.346 -3.071 0.00 0.00 H+0 HETATM 143 H UNK 0 6.588 -3.955 -2.007 0.00 0.00 H+0 HETATM 144 H UNK 0 5.617 -7.122 -1.442 0.00 0.00 H+0 HETATM 145 H UNK 0 4.065 -6.644 -0.747 0.00 0.00 H+0 HETATM 146 H UNK 0 4.199 -7.377 -2.448 0.00 0.00 H+0 HETATM 147 H UNK 0 4.496 -5.041 0.528 0.00 0.00 H+0 HETATM 148 H UNK 0 3.235 -2.376 -0.171 0.00 0.00 H+0 HETATM 149 H UNK 0 5.358 -1.885 0.663 0.00 0.00 H+0 HETATM 150 H UNK 0 4.146 -1.386 1.845 0.00 0.00 H+0 HETATM 151 H UNK 0 4.791 -3.454 3.249 0.00 0.00 H+0 HETATM 152 H UNK 0 6.738 -2.550 3.988 0.00 0.00 H+0 HETATM 153 H UNK 0 5.829 -1.101 3.426 0.00 0.00 H+0 HETATM 154 H UNK 0 7.185 -1.794 2.447 0.00 0.00 H+0 HETATM 155 H UNK 0 6.459 -3.876 0.795 0.00 0.00 H+0 HETATM 156 H UNK 0 6.090 -5.083 2.155 0.00 0.00 H+0 HETATM 157 H UNK 0 7.389 -3.920 2.295 0.00 0.00 H+0 HETATM 158 H UNK 0 1.372 -1.671 0.901 0.00 0.00 H+0 HETATM 159 H UNK 0 -0.131 -4.781 2.804 0.00 0.00 H+0 HETATM 160 H UNK 0 -1.615 -3.985 2.220 0.00 0.00 H+0 HETATM 161 H UNK 0 -0.299 -4.308 1.061 0.00 0.00 H+0 HETATM 162 H UNK 0 -0.566 -2.539 4.301 0.00 0.00 H+0 HETATM 163 H UNK 0 1.076 -3.218 4.116 0.00 0.00 H+0 HETATM 164 H UNK 0 0.761 -1.399 3.992 0.00 0.00 H+0 HETATM 165 H UNK 0 -2.587 -2.216 2.980 0.00 0.00 H+0 HETATM 166 H UNK 0 -2.578 0.183 1.070 0.00 0.00 H+0 HETATM 167 H UNK 0 -4.583 -0.628 0.008 0.00 0.00 H+0 HETATM 168 H UNK 0 -4.587 -2.099 1.022 0.00 0.00 H+0 HETATM 169 H UNK 0 -2.289 -2.661 -0.062 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.443 -1.109 -0.967 0.00 0.00 H+0 HETATM 171 H UNK 0 -3.445 -3.082 -3.594 0.00 0.00 H+0 HETATM 172 H UNK 0 -2.201 -3.842 -2.543 0.00 0.00 H+0 HETATM 173 H UNK 0 -4.771 1.185 0.867 0.00 0.00 H+0 HETATM 174 H UNK 0 -7.055 -0.024 2.418 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.784 0.622 4.061 0.00 0.00 H+0 HETATM 176 H UNK 0 -8.094 1.322 2.950 0.00 0.00 H+0 HETATM 177 H UNK 0 -7.806 2.622 1.525 0.00 0.00 H+0 HETATM 178 H UNK 0 -6.280 3.405 0.993 0.00 0.00 H+0 HETATM 179 H UNK 0 -6.658 1.806 0.353 0.00 0.00 H+0 HETATM 180 H UNK 0 -7.189 4.187 2.577 0.00 0.00 H+0 HETATM 181 H UNK 0 -5.665 4.955 5.040 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.446 6.859 3.516 0.00 0.00 H+0 HETATM 183 H UNK 0 -8.233 5.607 4.578 0.00 0.00 H+0 HETATM 184 H UNK 0 -7.059 6.837 5.268 0.00 0.00 H+0 HETATM 185 H UNK 0 -5.813 8.160 3.596 0.00 0.00 H+0 HETATM 186 H UNK 0 -3.490 8.231 0.609 0.00 0.00 H+0 HETATM 187 H UNK 0 -2.673 6.872 1.487 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.432 6.821 1.195 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.766 10.132 3.172 0.00 0.00 H+0 HETATM 190 H UNK 0 -3.121 10.139 2.456 0.00 0.00 H+0 HETATM 191 H UNK 0 -4.478 9.725 1.377 0.00 0.00 H+0 HETATM 192 H UNK 0 -1.088 7.488 2.495 0.00 0.00 H+0 HETATM 193 H UNK 0 -0.666 8.658 5.155 0.00 0.00 H+0 HETATM 194 H UNK 0 -0.777 5.719 4.626 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.871 6.701 5.656 0.00 0.00 H+0 HETATM 196 H UNK 0 1.033 5.981 6.219 0.00 0.00 H+0 HETATM 197 H UNK 0 0.079 7.168 7.248 0.00 0.00 H+0 HETATM 198 H UNK 0 0.236 3.716 8.827 0.00 0.00 H+0 HETATM 199 H UNK 0 0.271 5.469 9.250 0.00 0.00 H+0 HETATM 200 H UNK 0 2.224 7.781 5.620 0.00 0.00 H+0 HETATM 201 H UNK 0 3.315 7.956 2.903 0.00 0.00 H+0 HETATM 202 H UNK 0 4.462 7.015 5.623 0.00 0.00 H+0 HETATM 203 H UNK 0 4.430 8.740 5.235 0.00 0.00 H+0 HETATM 204 H UNK 0 6.157 6.562 3.881 0.00 0.00 H+0 HETATM 205 H UNK 0 6.429 9.557 3.362 0.00 0.00 H+0 HETATM 206 H UNK 0 5.111 8.712 2.439 0.00 0.00 H+0 HETATM 207 H UNK 0 6.831 8.201 2.297 0.00 0.00 H+0 HETATM 208 H UNK 0 7.931 7.959 4.920 0.00 0.00 H+0 HETATM 209 H UNK 0 6.631 7.500 6.146 0.00 0.00 H+0 HETATM 210 H UNK 0 6.583 9.130 5.435 0.00 0.00 H+0 HETATM 211 H UNK 0 3.885 6.085 1.466 0.00 0.00 H+0 HETATM 212 H UNK 0 1.473 4.671 2.868 0.00 0.00 H+0 HETATM 213 H UNK 0 1.242 3.959 1.262 0.00 0.00 H+0 HETATM 214 H UNK 0 1.594 2.856 2.612 0.00 0.00 H+0 HETATM 215 H UNK 0 4.854 3.963 3.536 0.00 0.00 H+0 HETATM 216 H UNK 0 4.837 2.574 2.457 0.00 0.00 H+0 HETATM 217 H UNK 0 3.554 2.730 3.700 0.00 0.00 H+0 HETATM 218 H UNK 0 1.958 2.279 0.549 0.00 0.00 H+0 HETATM 219 H UNK 0 3.863 2.212 -1.792 0.00 0.00 H+0 HETATM 220 H UNK 0 1.077 1.134 -1.182 0.00 0.00 H+0 HETATM 221 H UNK 0 2.635 0.239 -0.765 0.00 0.00 H+0 HETATM 222 H UNK 0 1.543 0.938 -3.522 0.00 0.00 H+0 HETATM 223 H UNK 0 3.103 0.123 -3.205 0.00 0.00 H+0 HETATM 224 H UNK 0 1.491 -3.071 -3.484 0.00 0.00 H+0 HETATM 225 H UNK 0 1.040 -1.846 -4.679 0.00 0.00 H+0 HETATM 226 H UNK 0 2.935 2.608 -4.106 0.00 0.00 H+0 HETATM 227 H UNK 0 0.953 4.834 -3.757 0.00 0.00 H+0 HETATM 228 H UNK 0 3.197 5.349 -4.918 0.00 0.00 H+0 HETATM 229 H UNK 0 1.821 5.554 -6.047 0.00 0.00 H+0 HETATM 230 H UNK 0 2.852 4.122 -7.235 0.00 0.00 H+0 HETATM 231 H UNK 0 1.111 2.558 -5.782 0.00 0.00 H+0 HETATM 232 H UNK 0 -0.126 2.644 -4.497 0.00 0.00 H+0 HETATM 233 H UNK 0 0.188 4.588 -6.803 0.00 0.00 H+0 HETATM 234 H UNK 0 -0.547 6.000 -5.030 0.00 0.00 H+0 HETATM 235 H UNK 0 -2.175 5.224 -5.394 0.00 0.00 H+0 HETATM 236 H UNK 0 -1.164 4.655 -4.058 0.00 0.00 H+0 HETATM 237 H UNK 0 -1.085 2.087 -6.598 0.00 0.00 H+0 HETATM 238 H UNK 0 -2.340 3.218 -6.065 0.00 0.00 H+0 HETATM 239 H UNK 0 -1.525 3.413 -7.721 0.00 0.00 H+0 CONECT 1 2 115 116 117 CONECT 2 1 3 4 CONECT 3 2 CONECT 4 2 5 118 CONECT 5 4 6 16 119 CONECT 6 5 7 120 121 CONECT 7 6 8 15 CONECT 8 7 9 122 CONECT 9 8 10 123 CONECT 10 9 11 15 CONECT 11 10 12 124 CONECT 12 11 13 125 CONECT 13 12 14 126 CONECT 14 13 15 127 CONECT 15 14 7 10 CONECT 16 5 17 18 CONECT 17 16 CONECT 18 16 19 128 CONECT 19 18 20 21 129 CONECT 20 19 130 131 132 CONECT 21 19 22 23 CONECT 22 21 CONECT 23 21 24 133 CONECT 24 23 25 26 27 CONECT 25 24 134 135 136 CONECT 26 24 137 138 139 CONECT 27 24 28 29 CONECT 28 27 CONECT 29 27 30 140 CONECT 30 29 31 32 33 CONECT 31 30 141 142 143 CONECT 32 30 144 145 146 CONECT 33 30 34 35 CONECT 34 33 CONECT 35 33 36 147 CONECT 36 35 37 41 148 CONECT 37 36 38 149 150 CONECT 38 37 39 40 151 CONECT 39 38 152 153 154 CONECT 40 38 155 156 157 CONECT 41 36 42 43 CONECT 42 41 CONECT 43 41 44 158 CONECT 44 43 45 46 47 CONECT 45 44 159 160 161 CONECT 46 44 162 163 164 CONECT 47 44 48 49 CONECT 48 47 CONECT 49 47 50 165 CONECT 50 49 51 56 166 CONECT 51 50 52 167 168 CONECT 52 51 53 169 170 CONECT 53 52 54 55 CONECT 54 53 171 172 CONECT 55 53 CONECT 56 50 57 58 CONECT 57 56 CONECT 58 56 59 173 CONECT 59 58 60 61 62 CONECT 60 59 174 175 176 CONECT 61 59 177 178 179 CONECT 62 59 63 64 CONECT 63 62 CONECT 64 62 65 180 CONECT 65 64 66 67 181 CONECT 66 65 182 183 184 CONECT 67 65 68 69 CONECT 68 67 CONECT 69 67 70 185 CONECT 70 69 71 72 73 CONECT 71 70 186 187 188 CONECT 72 70 189 190 191 CONECT 73 70 74 75 CONECT 74 73 CONECT 75 73 76 192 CONECT 76 75 77 82 193 CONECT 77 76 78 194 195 CONECT 78 77 79 196 197 CONECT 79 78 80 81 CONECT 80 79 198 199 CONECT 81 79 CONECT 82 76 83 84 CONECT 83 82 CONECT 84 82 85 200 CONECT 85 84 86 90 201 CONECT 86 85 87 202 203 CONECT 87 86 88 89 204 CONECT 88 87 205 206 207 CONECT 89 87 208 209 210 CONECT 90 85 91 92 CONECT 91 90 CONECT 92 90 93 211 CONECT 93 92 94 95 96 CONECT 94 93 212 213 214 CONECT 95 93 215 216 217 CONECT 96 93 97 98 CONECT 97 96 CONECT 98 96 99 218 CONECT 99 98 100 105 219 CONECT 100 99 101 220 221 CONECT 101 100 102 222 223 CONECT 102 101 103 104 CONECT 103 102 224 225 CONECT 104 102 CONECT 105 99 106 107 CONECT 106 105 CONECT 107 105 108 226 CONECT 108 107 109 111 227 CONECT 109 108 110 228 229 CONECT 110 109 230 CONECT 111 108 112 231 232 CONECT 112 111 113 114 233 CONECT 113 112 234 235 236 CONECT 114 112 237 238 239 CONECT 115 1 CONECT 116 1 CONECT 117 1 CONECT 118 4 CONECT 119 5 CONECT 120 6 CONECT 121 6 CONECT 122 8 CONECT 123 9 CONECT 124 11 CONECT 125 12 CONECT 126 13 CONECT 127 14 CONECT 128 18 CONECT 129 19 CONECT 130 20 CONECT 131 20 CONECT 132 20 CONECT 133 23 CONECT 134 25 CONECT 135 25 CONECT 136 25 CONECT 137 26 CONECT 138 26 CONECT 139 26 CONECT 140 29 CONECT 141 31 CONECT 142 31 CONECT 143 31 CONECT 144 32 CONECT 145 32 CONECT 146 32 CONECT 147 35 CONECT 148 36 CONECT 149 37 CONECT 150 37 CONECT 151 38 CONECT 152 39 CONECT 153 39 CONECT 154 39 CONECT 155 40 CONECT 156 40 CONECT 157 40 CONECT 158 43 CONECT 159 45 CONECT 160 45 CONECT 161 45 CONECT 162 46 CONECT 163 46 CONECT 164 46 CONECT 165 49 CONECT 166 50 CONECT 167 51 CONECT 168 51 CONECT 169 52 CONECT 170 52 CONECT 171 54 CONECT 172 54 CONECT 173 58 CONECT 174 60 CONECT 175 60 CONECT 176 60 CONECT 177 61 CONECT 178 61 CONECT 179 61 CONECT 180 64 CONECT 181 65 CONECT 182 66 CONECT 183 66 CONECT 184 66 CONECT 185 69 CONECT 186 71 CONECT 187 71 CONECT 188 71 CONECT 189 72 CONECT 190 72 CONECT 191 72 CONECT 192 75 CONECT 193 76 CONECT 194 77 CONECT 195 77 CONECT 196 78 CONECT 197 78 CONECT 198 80 CONECT 199 80 CONECT 200 84 CONECT 201 85 CONECT 202 86 CONECT 203 86 CONECT 204 87 CONECT 205 88 CONECT 206 88 CONECT 207 88 CONECT 208 89 CONECT 209 89 CONECT 210 89 CONECT 211 92 CONECT 212 94 CONECT 213 94 CONECT 214 94 CONECT 215 95 CONECT 216 95 CONECT 217 95 CONECT 218 98 CONECT 219 99 CONECT 220 100 CONECT 221 100 CONECT 222 101 CONECT 223 101 CONECT 224 103 CONECT 225 103 CONECT 226 107 CONECT 227 108 CONECT 228 109 CONECT 229 109 CONECT 230 110 CONECT 231 111 CONECT 232 111 CONECT 233 112 CONECT 234 113 CONECT 235 113 CONECT 236 113 CONECT 237 114 CONECT 238 114 CONECT 239 114 MASTER 0 0 0 0 0 0 0 0 239 0 480 0 END SMILES for NP0003648 (Ampullosporin C)[H]OC([H])([H])[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C([H])([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([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])[H])C([H])([H])[H])C([H])([H])C([H])([H])C(=O)N([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])C([H])([H])C(=O)N([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])([H])C(=O)N([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H] INCHI for NP0003648 (Ampullosporin C)InChI=1S/C76H125N19O19/c1-38(2)32-45(37-96)84-59(103)48(26-29-54(77)98)86-67(111)73(14,15)93-63(107)51(33-39(3)4)85-60(104)49(27-30-55(78)99)87-66(110)72(12,13)90-58(102)42(8)82-65(109)71(10,11)92-62(106)50(28-31-56(79)100)88-68(112)74(16,17)94-64(108)52(34-40(5)6)89-69(113)75(18,19)95-70(114)76(20,21)91-57(101)41(7)81-61(105)53(83-43(9)97)35-44-36-80-47-25-23-22-24-46(44)47/h22-25,36,38-42,45,48-53,80,96H,26-35,37H2,1-21H3,(H2,77,98)(H2,78,99)(H2,79,100)(H,81,105)(H,82,109)(H,83,97)(H,84,103)(H,85,104)(H,86,111)(H,87,110)(H,88,112)(H,89,113)(H,90,102)(H,91,101)(H,92,106)(H,93,107)(H,94,108)(H,95,114)/t41-,42-,45-,48+,49+,50+,51+,52-,53-/m1/s1 3D Structure for NP0003648 (Ampullosporin C) | ||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C76H125N19O19 | ||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1608.9500 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1607.93991 Da | ||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S)-N-(1-{[(1R)-1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}-1-methylethyl)-2-{2-[(2R)-2-(2-{2-[(2R)-2-[(2R)-2-acetamido-3-(1H-indol-3-yl)propanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S)-N-(1-{[(1R)-1-[(1-{[(1S)-3-carbamoyl-1-{[(1S)-1-[(1-{[(1S)-3-carbamoyl-1-{[(2R)-1-hydroxy-4-methylpentan-2-yl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]-3-methylbutyl]carbamoyl}propyl]carbamoyl}-1-methylethyl)carbamoyl]ethyl]carbamoyl}-1-methylethyl)-2-{2-[(2R)-2-(2-{2-[(2R)-2-[(2R)-2-acetamido-3-(1H-indol-3-yl)propanamido]propanamido]-2-methylpropanamido}-2-methylpropanamido)-4-methylpentanamido]-2-methylpropanamido}pentanediamide | ||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC(C)CC(CO)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(C)(C)NC(=O)C(CCC(N)=O)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)NC(=O)C(CC1=CNC2=C1C=CC=C2)NC(C)=O | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H125N19O19/c1-38(2)32-45(37-96)84-59(103)48(26-29-54(77)98)86-67(111)73(14,15)93-63(107)51(33-39(3)4)85-60(104)49(27-30-55(78)99)87-66(110)72(12,13)90-58(102)42(8)82-65(109)71(10,11)92-62(106)50(28-31-56(79)100)88-68(112)74(16,17)94-64(108)52(34-40(5)6)89-69(113)75(18,19)95-70(114)76(20,21)91-57(101)41(7)81-61(105)53(83-43(9)97)35-44-36-80-47-25-23-22-24-46(44)47/h22-25,36,38-42,45,48-53,80,96H,26-35,37H2,1-21H3,(H2,77,98)(H2,78,99)(H2,79,100)(H,81,105)(H,82,109)(H,83,97)(H,84,103)(H,85,104)(H,86,111)(H,87,110)(H,88,112)(H,89,113)(H,90,102)(H,91,101)(H,92,106)(H,93,107)(H,94,108)(H,95,114) | ||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | HEFSVWRWNZCEMK-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | |||||||||||||||||||||||||||||||||||||||||||||||||
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| 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 | NPA003792 | ||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444776 | ||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584148 | ||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||
| General References | |||||||||||||||||||||||||||||||||||||||||||||||||
