Showing metabocard for Heterophylliin G (HMDB0033025)
| Record Information | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 5.0 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Status | Expected but not Quantified | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Creation Date | 2012-09-11 17:53:19 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Update Date | 2022-03-07 02:53:33 UTC | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | HMDB0033025 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers |
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| Metabolite Identification | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Heterophylliin G | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Heterophylliin G belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. Based on a literature review very few articles have been published on Heterophylliin G. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for HMDB0033025 (Heterophylliin G)
Mrv0541 09111216092D
190211 0 0 0 0 999 V2000
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M END
3D MOL for HMDB0033025 (Heterophylliin G)HMDB0033025
RDKit 3D
Heterophylliin G
268289 0 0 0 0 0 0 0 0999 V2000
-5.6434 3.0397 -6.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 3.4720 -5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 2.7689 -4.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 1.4289 -4.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 1.2931 -4.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 2.4837 -4.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 3.0046 -4.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for HMDB0033025 (Heterophylliin G)
Mrv0541 09111216092D
190211 0 0 0 0 999 V2000
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M END
> <DATABASE_ID>
HMDB0033025
> <DATABASE_NAME>
hmdb
> <SMILES>
OC1OC2COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=CC(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC8C(OC(=O)C8=CC(O)=C(O)C(O)=C8)C7OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12
> <INCHI_IDENTIFIER>
InChI=1S/C116H78O74/c117-34-1-20(2-35(118)63(34)131)100(157)183-95-92-51(18-173-102(159)22-5-38(121)65(133)77(145)53(22)54-23(106(163)181-92)6-39(122)66(134)78(54)146)178-115(98(95)187-101(158)21-3-36(119)64(132)37(120)4-21)189-112(169)32-13-46(129)73(141)87(155)89(32)176-49-16-31-62(86(154)76(49)144)60-25(8-41(124)72(140)84(60)152)107(164)182-93-52(19-174-104(31)161)179-116(99-96(93)185-109(166)27-10-43(126)68(136)80(148)56(27)58-29(111(168)188-99)12-45(128)70(138)82(58)150)190-113(170)33-14-47(130)74(142)88(156)90(33)175-48-15-30-61(85(153)75(48)143)59-24(7-40(123)71(139)83(59)151)105(162)180-91-50(17-172-103(30)160)177-114(171)97-94(91)184-108(165)26-9-42(125)67(135)79(147)55(26)57-28(110(167)186-97)11-44(127)69(137)81(57)149/h1-16,50-52,91-99,114-156,171H,17-19H2
> <INCHI_KEY>
DPOQQDMKYYPGKM-UHFFFAOYSA-N
> <FORMULA>
C116H78O74
> <MOLECULAR_WEIGHT>
2655.8161
> <EXACT_MASS>
2654.234034524
> <JCHEM_ACCEPTOR_COUNT>
58
> <JCHEM_AVERAGE_POLARIZABILITY>
232.2946751183075
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
41
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
28-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate
> <ALOGPS_LOGP>
4.37
> <JCHEM_LOGP>
9.417947824666664
> <ALOGPS_LOGS>
-2.68
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
22
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
6.079536952531877
> <JCHEM_PKA_STRONGEST_ACIDIC>
6.326744086479269
> <JCHEM_PKA_STRONGEST_BASIC>
-5.911117228799115
> <JCHEM_POLAR_SURFACE_AREA>
1243.7800000000007
> <JCHEM_REFRACTIVITY>
600.2707999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
16
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
5.51e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
28-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for HMDB0033025 (Heterophylliin G)HMDB0033025
RDKit 3D
Heterophylliin G
268289 0 0 0 0 0 0 0 0999 V2000
-5.6434 3.0397 -6.3351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1068 3.4720 -5.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2255 2.7689 -4.5782 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7801 1.4289 -4.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3322 1.2931 -4.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 2.4837 -4.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 3.0046 -4.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3857 2.2140 -3.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 4.4926 -4.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0874 5.1547 -5.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9497 6.4583 -5.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6771 7.0123 -6.4981 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 7.2132 -4.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0686 8.5394 -5.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6492 6.6319 -3.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 7.3641 -3.0083 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 5.2195 -3.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 4.8251 -2.4445 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0107 4.4477 -1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 4.9289 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 4.6087 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7210 3.6999 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 3.1945 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9170 2.3476 -1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0566 3.5520 -1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 3.0398 -2.9878 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6292 3.1100 1.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 3.7802 2.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2899 3.3150 3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9104 2.1411 3.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0377 1.6873 3.7636 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3881 1.4264 2.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9581 0.2117 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2578 1.9038 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7648 1.0797 0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4375 4.7518 3.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9573 5.8401 3.8213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1750 4.4543 4.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4958 3.2134 4.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0485 3.4888 3.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7779 4.9916 3.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9381 5.5435 3.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3967 5.4958 1.9699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 6.7847 1.6019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 2.8367 4.5037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6628 1.4298 4.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3927 0.5810 4.2685 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1099 0.4630 3.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8601 1.1835 2.1032 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2101 -0.5418 3.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 -0.2092 2.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 -1.0426 2.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5408 -0.7718 1.6142 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4343 -2.1283 3.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 -2.8835 3.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3177 -2.4031 3.9634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2849 -3.4740 4.8224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 -1.6209 3.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0100 -1.8199 4.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0295 -2.5529 3.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1140 -3.0811 2.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8756 -3.7989 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0892 -4.0390 2.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2390 -3.5221 3.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4006 -3.6891 4.6777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 -2.7990 4.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4221 -2.2990 5.8531 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2401 -4.7776 2.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 -4.5122 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 -5.2617 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 -6.2406 1.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7849 -6.9400 1.3292 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8671 -6.5009 2.7407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3477 -7.4954 3.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7116 -5.7835 2.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -6.1413 4.1406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -3.6046 -0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5053 -2.6123 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7018 -3.6244 -1.0777 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5341 -4.3766 -2.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1941 -5.8267 -2.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 -6.1393 -0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3154 -5.0147 -0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5806 -4.2765 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5682 -3.8947 0.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 -6.6672 -2.4664 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4202 -6.6253 -3.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4315 -7.5366 -4.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6214 -5.2501 -4.2942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7919 -4.9897 -5.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 -4.6460 -4.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9140 -5.6013 -4.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5847 -3.4690 -4.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3293 -3.6798 -2.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9890 -2.6782 -2.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7180 -2.9860 -0.9887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8977 -1.4009 -2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5519 -0.3529 -1.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1807 -1.1175 -3.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1016 0.1684 -4.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5066 -2.1539 -4.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8092 -1.7132 -5.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4254 -1.8747 -5.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9943 -1.4378 -7.2321 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7688 -0.8627 -8.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3131 -0.4395 -9.4401 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1034 -0.6987 -7.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0221 -0.1211 -8.8075 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5821 -1.1270 -6.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9577 -0.9436 -6.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4355 -2.3190 -5.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1963 -2.0024 -5.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5623 -2.9661 -3.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6557 -4.1689 -3.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 1.4532 5.5613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 2.2593 6.6449 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3227 1.6567 7.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9200 1.8455 7.9911 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0093 0.7869 8.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4731 -0.5278 8.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0660 -1.5403 9.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5364 -2.8347 9.4586 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1890 -1.2840 10.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -2.2635 10.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7318 0.0078 10.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9004 0.2415 10.8628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1362 1.0735 9.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7195 2.4083 9.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 3.3805 8.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7366 4.5241 9.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9656 4.7217 10.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5990 5.8796 11.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5495 3.7314 11.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7711 3.9167 12.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9304 2.5805 11.1636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 1.7342 12.1221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9173 3.5345 7.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2378 4.6749 7.2394 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2382 2.8573 6.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7646 2.2781 5.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2796 0.4720 -3.3048 O 0 0 0 0 0 0 0 0 0 0 0 0
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-2.0442 -1.9061 -2.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 -2.6071 -2.3634 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6952 -3.1991 -1.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3095 -4.5158 -1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0830 -5.0434 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6202 -6.2301 0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.9715 -8.0929 0.0371 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for HMDB0033025 (Heterophylliin G)HEADER PROTEIN 11-SEP-12 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 11-SEP-12 0 HETATM 1 C UNK 0 -20.746 7.212 0.000 0.00 0.00 C+0 HETATM 2 C UNK 0 -20.746 5.672 0.000 0.00 0.00 C+0 HETATM 3 C UNK 0 -19.414 4.902 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -18.087 5.672 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -18.087 7.212 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -19.414 7.977 0.000 0.00 0.00 C+0 HETATM 7 C UNK 0 -19.414 3.361 0.000 0.00 0.00 C+0 HETATM 8 C UNK 0 -20.751 2.586 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 -20.751 1.041 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 -19.414 0.271 0.000 0.00 0.00 C+0 HETATM 11 C UNK 0 -18.082 1.041 0.000 0.00 0.00 C+0 HETATM 12 C UNK 0 -18.082 2.586 0.000 0.00 0.00 C+0 HETATM 13 O UNK 0 -19.414 9.518 0.000 0.00 0.00 O+0 HETATM 14 O UNK 0 -22.078 7.982 0.000 0.00 0.00 O+0 HETATM 15 O UNK 0 -22.083 4.902 0.000 0.00 0.00 O+0 HETATM 16 O UNK 0 -22.083 3.356 0.000 0.00 0.00 O+0 HETATM 17 O UNK 0 -22.083 0.271 0.000 0.00 0.00 O+0 HETATM 18 O UNK 0 -19.414 -1.269 0.000 0.00 0.00 O+0 HETATM 19 C UNK 0 -16.706 5.822 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 -13.582 3.347 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -14.328 2.000 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -13.538 0.678 0.000 0.00 0.00 C+0 HETATM 23 C UNK 0 -12.003 0.707 0.000 0.00 0.00 C+0 HETATM 24 C UNK 0 -11.252 2.054 0.000 0.00 0.00 C+0 HETATM 25 O UNK 0 -12.046 3.371 0.000 0.00 0.00 O+0 HETATM 26 C UNK 0 -13.582 4.887 0.000 0.00 0.00 C+0 HETATM 27 O UNK 0 -16.706 7.362 0.000 0.00 0.00 O+0 HETATM 28 O UNK 0 -15.379 5.372 0.000 0.00 0.00 O+0 HETATM 29 O UNK 0 -15.684 2.731 0.000 0.00 0.00 O+0 HETATM 30 C UNK 0 -16.919 2.940 0.000 0.00 0.00 C+0 HETATM 31 O UNK 0 -16.919 4.480 0.000 0.00 0.00 O+0 HETATM 32 O UNK 0 -13.591 -0.862 0.000 0.00 0.00 O+0 HETATM 33 C UNK 0 -13.713 -2.398 0.000 0.00 0.00 C+0 HETATM 34 O UNK 0 -15.224 -2.112 0.000 0.00 0.00 O+0 HETATM 35 C UNK 0 -13.713 -3.938 0.000 0.00 0.00 C+0 HETATM 36 C UNK 0 -15.044 -4.708 0.000 0.00 0.00 C+0 HETATM 37 C UNK 0 -15.044 -6.253 0.000 0.00 0.00 C+0 HETATM 38 C UNK 0 -13.713 -7.023 0.000 0.00 0.00 C+0 HETATM 39 C UNK 0 -12.380 -6.253 0.000 0.00 0.00 C+0 HETATM 40 C UNK 0 -12.380 -4.708 0.000 0.00 0.00 C+0 HETATM 41 O UNK 0 -16.381 -7.023 0.000 0.00 0.00 O+0 HETATM 42 O UNK 0 -13.713 -8.564 0.000 0.00 0.00 O+0 HETATM 43 O UNK 0 -11.043 -7.023 0.000 0.00 0.00 O+0 HETATM 44 O UNK 0 -11.828 -0.823 0.000 0.00 0.00 O+0 HETATM 45 C UNK 0 -11.402 -2.306 0.000 0.00 0.00 C+0 HETATM 46 O UNK 0 -9.973 -1.734 0.000 0.00 0.00 O+0 HETATM 47 C UNK 0 -10.574 -3.604 0.000 0.00 0.00 C+0 HETATM 48 C UNK 0 -10.956 -5.096 0.000 0.00 0.00 C+0 HETATM 49 C UNK 0 -9.857 -6.171 0.000 0.00 0.00 C+0 HETATM 50 C UNK 0 -8.375 -5.754 0.000 0.00 0.00 C+0 HETATM 51 C UNK 0 -7.997 -4.267 0.000 0.00 0.00 C+0 HETATM 52 C UNK 0 -9.101 -3.197 0.000 0.00 0.00 C+0 HETATM 53 O UNK 0 -6.520 -3.851 0.000 0.00 0.00 O+0 HETATM 54 O UNK 0 -7.270 -6.830 0.000 0.00 0.00 O+0 HETATM 55 O UNK 0 -10.235 -7.663 0.000 0.00 0.00 O+0 HETATM 56 O UNK 0 -10.709 3.497 0.000 0.00 0.00 O+0 HETATM 57 C UNK 0 -9.130 8.699 0.000 0.00 0.00 C+0 HETATM 58 O UNK 0 -9.445 10.206 0.000 0.00 0.00 O+0 HETATM 59 C UNK 0 -7.634 10.549 0.000 0.00 0.00 C+0 HETATM 60 C UNK 0 -7.619 9.009 0.000 0.00 0.00 C+0 HETATM 61 C UNK 0 -6.277 8.253 0.000 0.00 0.00 C+0 HETATM 62 C UNK 0 -4.955 9.033 0.000 0.00 0.00 C+0 HETATM 63 C UNK 0 -4.969 10.574 0.000 0.00 0.00 C+0 HETATM 64 C UNK 0 -6.311 11.334 0.000 0.00 0.00 C+0 HETATM 65 O UNK 0 -6.326 12.874 0.000 0.00 0.00 O+0 HETATM 66 O UNK 0 -3.642 11.353 0.000 0.00 0.00 O+0 HETATM 67 O UNK 0 -3.613 8.278 0.000 0.00 0.00 O+0 HETATM 68 C UNK 0 -5.609 6.146 0.000 0.00 0.00 C+0 HETATM 69 C UNK 0 -6.955 5.401 0.000 0.00 0.00 C+0 HETATM 70 C UNK 0 -6.955 3.860 0.000 0.00 0.00 C+0 HETATM 71 C UNK 0 -5.609 3.066 0.000 0.00 0.00 C+0 HETATM 72 C UNK 0 -4.262 3.807 0.000 0.00 0.00 C+0 HETATM 73 C UNK 0 -4.262 5.343 0.000 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.609 1.526 0.000 0.00 0.00 C+0 HETATM 75 C UNK 0 -6.946 0.751 0.000 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.946 -0.789 0.000 0.00 0.00 C+0 HETATM 77 C UNK 0 -5.609 -1.560 0.000 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.277 -0.789 0.000 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.277 0.751 0.000 0.00 0.00 C+0 HETATM 80 O UNK 0 -8.282 6.186 0.000 0.00 0.00 O+0 HETATM 81 O UNK 0 -8.292 3.100 0.000 0.00 0.00 O+0 HETATM 82 O UNK 0 -8.278 1.521 0.000 0.00 0.00 O+0 HETATM 83 O UNK 0 -8.278 -1.560 0.000 0.00 0.00 O+0 HETATM 84 O UNK 0 -5.609 -3.100 0.000 0.00 0.00 O+0 HETATM 85 O UNK 0 -5.711 7.139 0.000 0.00 0.00 O+0 HETATM 86 C UNK 0 -2.727 3.662 0.000 0.00 0.00 C+0 HETATM 87 O UNK 0 -2.533 5.188 0.000 0.00 0.00 O+0 HETATM 88 O UNK 0 -1.341 2.989 0.000 0.00 0.00 O+0 HETATM 89 C UNK 0 -0.252 1.899 0.000 0.00 0.00 C+0 HETATM 90 C UNK 0 -0.252 0.358 0.000 0.00 0.00 C+0 HETATM 91 C UNK 0 -1.022 -0.973 0.000 0.00 0.00 C+0 HETATM 92 C UNK 0 -0.247 -2.306 0.000 0.00 0.00 C+0 HETATM 93 C UNK 0 1.288 -2.306 0.000 0.00 0.00 C+0 HETATM 94 C UNK 0 2.058 -0.973 0.000 0.00 0.00 C+0 HETATM 95 O UNK 0 1.288 0.353 0.000 0.00 0.00 O+0 HETATM 96 C UNK 0 -2.407 -8.099 0.000 0.00 0.00 C+0 HETATM 97 C UNK 0 -1.564 -9.387 0.000 0.00 0.00 C+0 HETATM 98 C UNK 0 -0.029 -9.387 0.000 0.00 0.00 C+0 HETATM 99 C UNK 0 0.663 -8.099 0.000 0.00 0.00 C+0 HETATM 100 C UNK 0 -0.184 -6.815 0.000 0.00 0.00 C+0 HETATM 101 C UNK 0 -1.724 -6.815 0.000 0.00 0.00 C+0 HETATM 102 C UNK 0 2.204 -8.099 0.000 0.00 0.00 C+0 HETATM 103 C UNK 0 2.969 -9.436 0.000 0.00 0.00 C+0 HETATM 104 C UNK 0 4.509 -9.436 0.000 0.00 0.00 C+0 HETATM 105 C UNK 0 5.284 -8.099 0.000 0.00 0.00 C+0 HETATM 106 C UNK 0 4.509 -6.767 0.000 0.00 0.00 C+0 HETATM 107 C UNK 0 2.969 -6.767 0.000 0.00 0.00 C+0 HETATM 108 O UNK 0 -3.947 -8.167 0.000 0.00 0.00 O+0 HETATM 109 O UNK 0 -2.296 -10.743 0.000 0.00 0.00 O+0 HETATM 110 O UNK 0 0.760 -10.709 0.000 0.00 0.00 O+0 HETATM 111 O UNK 0 2.194 -10.767 0.000 0.00 0.00 O+0 HETATM 112 O UNK 0 5.280 -10.772 0.000 0.00 0.00 O+0 HETATM 113 O UNK 0 6.825 -8.099 0.000 0.00 0.00 O+0 HETATM 114 C UNK 0 0.213 -5.328 0.000 0.00 0.00 C+0 HETATM 115 O UNK 0 1.753 -5.275 0.000 0.00 0.00 O+0 HETATM 116 O UNK 0 -0.198 -3.846 0.000 0.00 0.00 O+0 HETATM 117 O UNK 0 2.552 -3.187 0.000 0.00 0.00 O+0 HETATM 118 C UNK 0 2.853 -4.698 0.000 0.00 0.00 C+0 HETATM 119 O UNK 0 4.383 -4.543 0.000 0.00 0.00 O+0 HETATM 120 O UNK 0 2.572 1.405 0.000 0.00 0.00 O+0 HETATM 121 C UNK 0 6.127 6.597 0.000 0.00 0.00 C+0 HETATM 122 O UNK 0 5.812 8.103 0.000 0.00 0.00 O+0 HETATM 123 C UNK 0 7.624 8.447 0.000 0.00 0.00 C+0 HETATM 124 C UNK 0 7.638 6.907 0.000 0.00 0.00 C+0 HETATM 125 C UNK 0 8.980 6.151 0.000 0.00 0.00 C+0 HETATM 126 C UNK 0 10.303 6.931 0.000 0.00 0.00 C+0 HETATM 127 C UNK 0 10.288 8.471 0.000 0.00 0.00 C+0 HETATM 128 C UNK 0 8.946 9.232 0.000 0.00 0.00 C+0 HETATM 129 O UNK 0 8.932 10.772 0.000 0.00 0.00 O+0 HETATM 130 O UNK 0 11.615 9.251 0.000 0.00 0.00 O+0 HETATM 131 O UNK 0 11.644 6.175 0.000 0.00 0.00 O+0 HETATM 132 C UNK 0 9.648 4.045 0.000 0.00 0.00 C+0 HETATM 133 C UNK 0 8.302 3.299 0.000 0.00 0.00 C+0 HETATM 134 C UNK 0 8.302 1.758 0.000 0.00 0.00 C+0 HETATM 135 C UNK 0 9.648 0.964 0.000 0.00 0.00 C+0 HETATM 136 C UNK 0 10.995 1.705 0.000 0.00 0.00 C+0 HETATM 137 C UNK 0 10.995 3.240 0.000 0.00 0.00 C+0 HETATM 138 C UNK 0 9.648 -0.576 0.000 0.00 0.00 C+0 HETATM 139 C UNK 0 8.312 -1.351 0.000 0.00 0.00 C+0 HETATM 140 C UNK 0 8.312 -2.892 0.000 0.00 0.00 C+0 HETATM 141 C UNK 0 9.648 -3.662 0.000 0.00 0.00 C+0 HETATM 142 C UNK 0 10.980 -2.892 0.000 0.00 0.00 C+0 HETATM 143 C UNK 0 10.980 -1.351 0.000 0.00 0.00 C+0 HETATM 144 O UNK 0 6.975 4.083 0.000 0.00 0.00 O+0 HETATM 145 O UNK 0 6.965 0.998 0.000 0.00 0.00 O+0 HETATM 146 O UNK 0 6.979 -0.581 0.000 0.00 0.00 O+0 HETATM 147 O UNK 0 6.979 -3.662 0.000 0.00 0.00 O+0 HETATM 148 O UNK 0 9.648 -5.202 0.000 0.00 0.00 O+0 HETATM 149 O UNK 0 9.547 5.037 0.000 0.00 0.00 O+0 HETATM 150 C UNK 0 12.802 1.899 0.000 0.00 0.00 C+0 HETATM 151 O UNK 0 12.996 3.425 0.000 0.00 0.00 O+0 HETATM 152 O UNK 0 13.916 0.886 0.000 0.00 0.00 O+0 HETATM 153 C UNK 0 15.006 -0.203 0.000 0.00 0.00 C+0 HETATM 154 C UNK 0 15.006 -1.744 0.000 0.00 0.00 C+0 HETATM 155 C UNK 0 14.236 -3.076 0.000 0.00 0.00 C+0 HETATM 156 C UNK 0 15.011 -4.408 0.000 0.00 0.00 C+0 HETATM 157 C UNK 0 16.546 -4.408 0.000 0.00 0.00 C+0 HETATM 158 C UNK 0 17.316 -3.076 0.000 0.00 0.00 C+0 HETATM 159 O UNK 0 16.546 -1.749 0.000 0.00 0.00 O+0 HETATM 160 C UNK 0 12.850 -10.201 0.000 0.00 0.00 C+0 HETATM 161 C UNK 0 13.693 -11.490 0.000 0.00 0.00 C+0 HETATM 162 C UNK 0 15.229 -11.490 0.000 0.00 0.00 C+0 HETATM 163 C UNK 0 15.921 -10.201 0.000 0.00 0.00 C+0 HETATM 164 C UNK 0 15.074 -8.917 0.000 0.00 0.00 C+0 HETATM 165 C UNK 0 13.533 -8.917 0.000 0.00 0.00 C+0 HETATM 166 C UNK 0 17.462 -10.201 0.000 0.00 0.00 C+0 HETATM 167 C UNK 0 18.227 -11.538 0.000 0.00 0.00 C+0 HETATM 168 C UNK 0 19.767 -11.538 0.000 0.00 0.00 C+0 HETATM 169 C UNK 0 20.542 -10.201 0.000 0.00 0.00 C+0 HETATM 170 C UNK 0 19.767 -8.869 0.000 0.00 0.00 C+0 HETATM 171 C UNK 0 18.227 -8.869 0.000 0.00 0.00 C+0 HETATM 172 O UNK 0 11.310 -10.269 0.000 0.00 0.00 O+0 HETATM 173 O UNK 0 12.962 -12.846 0.000 0.00 0.00 O+0 HETATM 174 O UNK 0 16.018 -12.812 0.000 0.00 0.00 O+0 HETATM 175 O UNK 0 17.452 -12.870 0.000 0.00 0.00 O+0 HETATM 176 O UNK 0 20.537 -12.874 0.000 0.00 0.00 O+0 HETATM 177 O UNK 0 22.083 -10.201 0.000 0.00 0.00 O+0 HETATM 178 C UNK 0 15.471 -7.430 0.000 0.00 0.00 C+0 HETATM 179 O UNK 0 17.011 -7.377 0.000 0.00 0.00 O+0 HETATM 180 O UNK 0 15.059 -5.948 0.000 0.00 0.00 O+0 HETATM 181 O UNK 0 17.810 -5.289 0.000 0.00 0.00 O+0 HETATM 182 C UNK 0 18.111 -6.800 0.000 0.00 0.00 C+0 HETATM 183 O UNK 0 19.641 -6.646 0.000 0.00 0.00 O+0 HETATM 184 O UNK 0 18.033 -1.715 0.000 0.00 0.00 O+0 HETATM 185 C UNK 0 -3.085 1.124 0.000 0.00 0.00 C+0 HETATM 186 O UNK 0 -2.693 2.615 0.000 0.00 0.00 O+0 HETATM 187 O UNK 0 -1.884 0.160 0.000 0.00 0.00 O+0 HETATM 188 C UNK 0 12.250 -1.259 0.000 0.00 0.00 C+0 HETATM 189 O UNK 0 12.250 0.281 0.000 0.00 0.00 O+0 HETATM 190 O UNK 0 13.364 -2.054 0.000 0.00 0.00 O+0 CONECT 1 2 6 14 CONECT 2 1 3 15 CONECT 3 2 4 7 CONECT 4 3 5 19 CONECT 5 4 6 CONECT 6 1 5 13 CONECT 7 3 8 12 CONECT 8 7 9 16 CONECT 9 8 10 17 CONECT 10 9 11 18 CONECT 11 10 12 CONECT 12 7 11 30 CONECT 13 6 CONECT 14 1 CONECT 15 2 CONECT 16 8 CONECT 17 9 CONECT 18 10 CONECT 19 4 27 28 CONECT 20 21 25 26 CONECT 21 20 22 29 CONECT 22 21 23 32 CONECT 23 22 24 44 CONECT 24 23 25 56 CONECT 25 20 24 CONECT 26 20 28 CONECT 27 19 CONECT 28 19 26 CONECT 29 21 30 CONECT 30 12 29 31 CONECT 31 30 CONECT 32 22 33 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 CONECT 36 35 37 CONECT 37 36 38 41 CONECT 38 37 39 42 CONECT 39 38 40 43 CONECT 40 35 39 CONECT 41 37 CONECT 42 38 CONECT 43 39 CONECT 44 23 45 CONECT 45 44 46 47 CONECT 46 45 CONECT 47 45 48 52 CONECT 48 47 49 CONECT 49 48 50 55 CONECT 50 49 51 54 CONECT 51 50 52 53 CONECT 52 47 51 CONECT 53 51 CONECT 54 50 CONECT 55 49 CONECT 56 24 57 CONECT 57 56 58 60 CONECT 58 57 CONECT 59 60 64 CONECT 60 57 59 61 CONECT 61 60 62 85 CONECT 62 61 63 67 CONECT 63 62 64 66 CONECT 64 59 63 65 CONECT 65 64 CONECT 66 63 CONECT 67 62 CONECT 68 69 73 85 CONECT 69 68 70 80 CONECT 70 69 71 81 CONECT 71 70 72 74 CONECT 72 71 73 86 CONECT 73 68 72 CONECT 74 71 75 79 CONECT 75 74 76 82 CONECT 76 75 77 83 CONECT 77 76 78 84 CONECT 78 77 79 CONECT 79 74 78 185 CONECT 80 69 CONECT 81 70 CONECT 82 75 CONECT 83 76 CONECT 84 77 CONECT 85 61 68 CONECT 86 72 87 88 CONECT 87 86 CONECT 88 86 89 CONECT 89 88 90 CONECT 90 89 91 95 CONECT 91 90 92 187 CONECT 92 91 93 116 CONECT 93 92 94 117 CONECT 94 93 95 120 CONECT 95 90 94 CONECT 96 97 101 108 CONECT 97 96 98 109 CONECT 98 97 99 110 CONECT 99 98 100 102 CONECT 100 99 101 114 CONECT 101 96 100 CONECT 102 99 103 107 CONECT 103 102 104 111 CONECT 104 103 105 112 CONECT 105 104 106 113 CONECT 106 105 107 CONECT 107 102 106 118 CONECT 108 96 CONECT 109 97 CONECT 110 98 CONECT 111 103 CONECT 112 104 CONECT 113 105 CONECT 114 100 115 116 CONECT 115 114 CONECT 116 92 114 CONECT 117 93 118 CONECT 118 107 117 119 CONECT 119 118 CONECT 120 94 121 CONECT 121 120 122 124 CONECT 122 121 CONECT 123 124 128 CONECT 124 121 123 125 CONECT 125 124 126 149 CONECT 126 125 127 131 CONECT 127 126 128 130 CONECT 128 123 127 129 CONECT 129 128 CONECT 130 127 CONECT 131 126 CONECT 132 133 137 149 CONECT 133 132 134 144 CONECT 134 133 135 145 CONECT 135 134 136 138 CONECT 136 135 137 150 CONECT 137 132 136 CONECT 138 135 139 143 CONECT 139 138 140 146 CONECT 140 139 141 147 CONECT 141 140 142 148 CONECT 142 141 143 CONECT 143 138 142 188 CONECT 144 133 CONECT 145 134 CONECT 146 139 CONECT 147 140 CONECT 148 141 CONECT 149 125 132 CONECT 150 136 151 152 CONECT 151 150 CONECT 152 150 153 CONECT 153 152 154 CONECT 154 153 155 159 CONECT 155 154 156 190 CONECT 156 155 157 180 CONECT 157 156 158 181 CONECT 158 157 159 184 CONECT 159 154 158 CONECT 160 161 165 172 CONECT 161 160 162 173 CONECT 162 161 163 174 CONECT 163 162 164 166 CONECT 164 163 165 178 CONECT 165 160 164 CONECT 166 163 167 171 CONECT 167 166 168 175 CONECT 168 167 169 176 CONECT 169 168 170 177 CONECT 170 169 171 CONECT 171 166 170 182 CONECT 172 160 CONECT 173 161 CONECT 174 162 CONECT 175 167 CONECT 176 168 CONECT 177 169 CONECT 178 164 179 180 CONECT 179 178 CONECT 180 156 178 CONECT 181 157 182 CONECT 182 171 181 183 CONECT 183 182 CONECT 184 158 CONECT 185 79 186 187 CONECT 186 185 CONECT 187 91 185 CONECT 188 143 189 190 CONECT 189 188 CONECT 190 155 188 MASTER 0 0 0 0 0 0 0 0 190 0 422 0 END 3D PDB for HMDB0033025 (Heterophylliin G)COMPND HMDB0033025 HETATM 1 O1 UNL 1 -5.643 3.040 -6.335 1.00 0.00 O HETATM 2 C1 UNL 1 -5.107 3.472 -5.295 1.00 0.00 C HETATM 3 O2 UNL 1 -4.225 2.769 -4.578 1.00 0.00 O HETATM 4 C2 UNL 1 -3.780 1.429 -4.878 1.00 0.00 C HETATM 5 C3 UNL 1 -2.332 1.293 -4.593 1.00 0.00 C HETATM 6 O3 UNL 1 -1.726 2.484 -4.393 1.00 0.00 O HETATM 7 C4 UNL 1 -0.507 3.005 -4.091 1.00 0.00 C HETATM 8 O4 UNL 1 0.386 2.214 -3.812 1.00 0.00 O HETATM 9 C5 UNL 1 -0.385 4.493 -4.117 1.00 0.00 C HETATM 10 C6 UNL 1 -1.087 5.155 -5.141 1.00 0.00 C HETATM 11 C7 UNL 1 -0.950 6.458 -5.474 1.00 0.00 C HETATM 12 O5 UNL 1 -1.677 7.012 -6.498 1.00 0.00 O HETATM 13 C8 UNL 1 -0.040 7.213 -4.744 1.00 0.00 C HETATM 14 O6 UNL 1 0.069 8.539 -5.116 1.00 0.00 O HETATM 15 C9 UNL 1 0.649 6.632 -3.760 1.00 0.00 C HETATM 16 O7 UNL 1 1.564 7.364 -3.008 1.00 0.00 O HETATM 17 C10 UNL 1 0.500 5.219 -3.400 1.00 0.00 C HETATM 18 O8 UNL 1 1.220 4.825 -2.445 1.00 0.00 O HETATM 19 C11 UNL 1 2.011 4.448 -1.531 1.00 0.00 C HETATM 20 C12 UNL 1 1.903 4.929 -0.226 1.00 0.00 C HETATM 21 C13 UNL 1 2.704 4.609 0.880 1.00 0.00 C HETATM 22 C14 UNL 1 3.721 3.700 0.632 1.00 0.00 C HETATM 23 C15 UNL 1 3.887 3.195 -0.690 1.00 0.00 C HETATM 24 O9 UNL 1 4.917 2.348 -1.049 1.00 0.00 O HETATM 25 C16 UNL 1 3.057 3.552 -1.716 1.00 0.00 C HETATM 26 O10 UNL 1 3.218 3.040 -2.988 1.00 0.00 O HETATM 27 C17 UNL 1 4.629 3.110 1.656 1.00 0.00 C HETATM 28 C18 UNL 1 5.165 3.780 2.718 1.00 0.00 C HETATM 29 C19 UNL 1 6.290 3.315 3.405 1.00 0.00 C HETATM 30 C20 UNL 1 6.910 2.141 3.079 1.00 0.00 C HETATM 31 O11 UNL 1 8.038 1.687 3.764 1.00 0.00 O HETATM 32 C21 UNL 1 6.388 1.426 2.053 1.00 0.00 C HETATM 33 O12 UNL 1 6.958 0.212 1.666 1.00 0.00 O HETATM 34 C22 UNL 1 5.258 1.904 1.355 1.00 0.00 C HETATM 35 O13 UNL 1 4.765 1.080 0.360 1.00 0.00 O HETATM 36 C23 UNL 1 4.438 4.752 3.593 1.00 0.00 C HETATM 37 O14 UNL 1 4.957 5.840 3.821 1.00 0.00 O HETATM 38 O15 UNL 1 3.175 4.454 4.174 1.00 0.00 O HETATM 39 C24 UNL 1 2.496 3.213 4.086 1.00 0.00 C HETATM 40 C25 UNL 1 1.049 3.489 3.797 1.00 0.00 C HETATM 41 C26 UNL 1 0.778 4.992 3.815 1.00 0.00 C HETATM 42 O16 UNL 1 1.938 5.543 3.222 1.00 0.00 O HETATM 43 C27 UNL 1 2.397 5.496 1.970 1.00 0.00 C HETATM 44 O17 UNL 1 2.668 6.785 1.602 1.00 0.00 O HETATM 45 O18 UNL 1 0.092 2.837 4.504 1.00 0.00 O HETATM 46 C28 UNL 1 0.663 1.430 4.397 1.00 0.00 C HETATM 47 O19 UNL 1 -0.393 0.581 4.268 1.00 0.00 O HETATM 48 C29 UNL 1 -1.110 0.463 3.089 1.00 0.00 C HETATM 49 O20 UNL 1 -0.860 1.184 2.103 1.00 0.00 O HETATM 50 C30 UNL 1 -2.210 -0.542 3.022 1.00 0.00 C HETATM 51 C31 UNL 1 -3.286 -0.209 2.243 1.00 0.00 C HETATM 52 C32 UNL 1 -4.402 -1.043 2.373 1.00 0.00 C HETATM 53 O21 UNL 1 -5.541 -0.772 1.614 1.00 0.00 O HETATM 54 C33 UNL 1 -4.434 -2.128 3.220 1.00 0.00 C HETATM 55 O22 UNL 1 -5.579 -2.883 3.277 1.00 0.00 O HETATM 56 C34 UNL 1 -3.318 -2.403 3.963 1.00 0.00 C HETATM 57 O23 UNL 1 -3.285 -3.474 4.822 1.00 0.00 O HETATM 58 C35 UNL 1 -2.204 -1.621 3.872 1.00 0.00 C HETATM 59 O24 UNL 1 -1.010 -1.820 4.573 1.00 0.00 O HETATM 60 C36 UNL 1 0.029 -2.553 3.962 1.00 0.00 C HETATM 61 C37 UNL 1 -0.114 -3.081 2.667 1.00 0.00 C HETATM 62 C38 UNL 1 0.876 -3.799 2.036 1.00 0.00 C HETATM 63 C39 UNL 1 2.089 -4.039 2.672 1.00 0.00 C HETATM 64 C40 UNL 1 2.239 -3.522 3.949 1.00 0.00 C HETATM 65 O25 UNL 1 3.401 -3.689 4.678 1.00 0.00 O HETATM 66 C41 UNL 1 1.231 -2.799 4.572 1.00 0.00 C HETATM 67 O26 UNL 1 1.422 -2.299 5.853 1.00 0.00 O HETATM 68 C42 UNL 1 3.240 -4.778 2.126 1.00 0.00 C HETATM 69 C43 UNL 1 3.966 -4.512 0.986 1.00 0.00 C HETATM 70 C44 UNL 1 5.140 -5.262 0.776 1.00 0.00 C HETATM 71 C45 UNL 1 5.601 -6.241 1.620 1.00 0.00 C HETATM 72 O27 UNL 1 6.785 -6.940 1.329 1.00 0.00 O HETATM 73 C46 UNL 1 4.867 -6.501 2.741 1.00 0.00 C HETATM 74 O28 UNL 1 5.348 -7.495 3.580 1.00 0.00 O HETATM 75 C47 UNL 1 3.712 -5.784 2.984 1.00 0.00 C HETATM 76 O29 UNL 1 3.031 -6.141 4.141 1.00 0.00 O HETATM 77 C48 UNL 1 3.681 -3.605 -0.109 1.00 0.00 C HETATM 78 O30 UNL 1 4.505 -2.612 -0.156 1.00 0.00 O HETATM 79 O31 UNL 1 2.702 -3.624 -1.078 1.00 0.00 O HETATM 80 C49 UNL 1 2.534 -4.377 -2.237 1.00 0.00 C HETATM 81 C50 UNL 1 2.194 -5.827 -2.071 1.00 0.00 C HETATM 82 C51 UNL 1 1.769 -6.139 -0.635 1.00 0.00 C HETATM 83 O32 UNL 1 1.315 -5.015 -0.095 1.00 0.00 O HETATM 84 C52 UNL 1 0.581 -4.276 0.686 1.00 0.00 C HETATM 85 O33 UNL 1 -0.568 -3.895 0.236 1.00 0.00 O HETATM 86 O34 UNL 1 3.230 -6.667 -2.466 1.00 0.00 O HETATM 87 C53 UNL 1 3.420 -6.625 -3.849 1.00 0.00 C HETATM 88 O35 UNL 1 4.431 -7.537 -4.143 1.00 0.00 O HETATM 89 C54 UNL 1 3.621 -5.250 -4.294 1.00 0.00 C HETATM 90 O36 UNL 1 4.792 -4.990 -5.038 1.00 0.00 O HETATM 91 C55 UNL 1 6.041 -4.646 -4.599 1.00 0.00 C HETATM 92 O37 UNL 1 6.914 -5.601 -4.763 1.00 0.00 O HETATM 93 C56 UNL 1 6.585 -3.469 -4.003 1.00 0.00 C HETATM 94 C57 UNL 1 7.329 -3.680 -2.842 1.00 0.00 C HETATM 95 C58 UNL 1 7.989 -2.678 -2.151 1.00 0.00 C HETATM 96 O38 UNL 1 8.718 -2.986 -0.989 1.00 0.00 O HETATM 97 C59 UNL 1 7.898 -1.401 -2.651 1.00 0.00 C HETATM 98 O39 UNL 1 8.552 -0.353 -1.978 1.00 0.00 O HETATM 99 C60 UNL 1 7.181 -1.117 -3.794 1.00 0.00 C HETATM 100 O40 UNL 1 7.102 0.168 -4.287 1.00 0.00 O HETATM 101 C61 UNL 1 6.507 -2.154 -4.492 1.00 0.00 C HETATM 102 C62 UNL 1 5.809 -1.713 -5.694 1.00 0.00 C HETATM 103 C63 UNL 1 4.425 -1.875 -5.983 1.00 0.00 C HETATM 104 C64 UNL 1 3.994 -1.438 -7.232 1.00 0.00 C HETATM 105 C65 UNL 1 4.769 -0.863 -8.203 1.00 0.00 C HETATM 106 O41 UNL 1 4.313 -0.440 -9.440 1.00 0.00 O HETATM 107 C66 UNL 1 6.103 -0.699 -7.921 1.00 0.00 C HETATM 108 O42 UNL 1 7.022 -0.121 -8.808 1.00 0.00 O HETATM 109 C67 UNL 1 6.582 -1.127 -6.678 1.00 0.00 C HETATM 110 O43 UNL 1 7.958 -0.944 -6.396 1.00 0.00 O HETATM 111 C68 UNL 1 3.436 -2.319 -5.007 1.00 0.00 C HETATM 112 O44 UNL 1 2.196 -2.002 -5.331 1.00 0.00 O HETATM 113 O45 UNL 1 3.562 -2.966 -3.865 1.00 0.00 O HETATM 114 C69 UNL 1 3.656 -4.169 -3.233 1.00 0.00 C HETATM 115 C70 UNL 1 1.518 1.453 5.561 1.00 0.00 C HETATM 116 O46 UNL 1 0.924 2.259 6.645 1.00 0.00 O HETATM 117 C71 UNL 1 0.323 1.657 7.758 1.00 0.00 C HETATM 118 O47 UNL 1 -0.920 1.846 7.991 1.00 0.00 O HETATM 119 C72 UNL 1 1.009 0.787 8.724 1.00 0.00 C HETATM 120 C73 UNL 1 0.473 -0.528 8.733 1.00 0.00 C HETATM 121 C74 UNL 1 1.066 -1.540 9.444 1.00 0.00 C HETATM 122 O48 UNL 1 0.536 -2.835 9.459 1.00 0.00 O HETATM 123 C75 UNL 1 2.189 -1.284 10.149 1.00 0.00 C HETATM 124 O49 UNL 1 2.855 -2.264 10.893 1.00 0.00 O HETATM 125 C76 UNL 1 2.732 0.008 10.153 1.00 0.00 C HETATM 126 O50 UNL 1 3.900 0.241 10.863 1.00 0.00 O HETATM 127 C77 UNL 1 2.136 1.073 9.441 1.00 0.00 C HETATM 128 C78 UNL 1 2.719 2.408 9.755 1.00 0.00 C HETATM 129 C79 UNL 1 3.114 3.380 8.874 1.00 0.00 C HETATM 130 C80 UNL 1 3.737 4.524 9.442 1.00 0.00 C HETATM 131 C81 UNL 1 3.966 4.722 10.773 1.00 0.00 C HETATM 132 O51 UNL 1 4.599 5.880 11.238 1.00 0.00 O HETATM 133 C82 UNL 1 3.549 3.731 11.610 1.00 0.00 C HETATM 134 O52 UNL 1 3.771 3.917 12.987 1.00 0.00 O HETATM 135 C83 UNL 1 2.930 2.580 11.164 1.00 0.00 C HETATM 136 O53 UNL 1 2.564 1.734 12.122 1.00 0.00 O HETATM 137 C84 UNL 1 2.917 3.534 7.435 1.00 0.00 C HETATM 138 O54 UNL 1 2.238 4.675 7.239 1.00 0.00 O HETATM 139 O55 UNL 1 3.238 2.857 6.343 1.00 0.00 O HETATM 140 C85 UNL 1 2.765 2.278 5.220 1.00 0.00 C HETATM 141 O56 UNL 1 -2.280 0.472 -3.305 1.00 0.00 O HETATM 142 C86 UNL 1 -2.627 -0.829 -3.779 1.00 0.00 C HETATM 143 C87 UNL 1 -2.044 -1.906 -2.901 1.00 0.00 C HETATM 144 O57 UNL 1 -3.031 -2.607 -2.363 1.00 0.00 O HETATM 145 C88 UNL 1 -3.695 -3.199 -1.412 1.00 0.00 C HETATM 146 O58 UNL 1 -3.896 -2.479 -0.309 1.00 0.00 O HETATM 147 C89 UNL 1 -4.309 -4.516 -1.241 1.00 0.00 C HETATM 148 C90 UNL 1 -4.083 -5.043 0.040 1.00 0.00 C HETATM 149 C91 UNL 1 -4.620 -6.230 0.496 1.00 0.00 C HETATM 150 O59 UNL 1 -4.362 -6.710 1.781 1.00 0.00 O HETATM 151 C92 UNL 1 -5.423 -6.906 -0.395 1.00 0.00 C HETATM 152 O60 UNL 1 -5.971 -8.093 0.037 1.00 0.00 O HETATM 153 C93 UNL 1 -5.676 -6.432 -1.657 1.00 0.00 C HETATM 154 O61 UNL 1 -6.501 -7.197 -2.432 1.00 0.00 O HETATM 155 C94 UNL 1 -5.108 -5.207 -2.115 1.00 0.00 C HETATM 156 C95 UNL 1 -5.470 -4.842 -3.506 1.00 0.00 C HETATM 157 C96 UNL 1 -5.983 -3.635 -3.944 1.00 0.00 C HETATM 158 C97 UNL 1 -6.477 -3.586 -5.267 1.00 0.00 C HETATM 159 C98 UNL 1 -6.469 -4.633 -6.135 1.00 0.00 C HETATM 160 O62 UNL 1 -6.977 -4.507 -7.437 1.00 0.00 O HETATM 161 C99 UNL 1 -5.946 -5.829 -5.706 1.00 0.00 C HETATM 162 O63 UNL 1 -5.923 -6.905 -6.578 1.00 0.00 O HETATM 163 CA0 UNL 1 -5.460 -5.908 -4.410 1.00 0.00 C HETATM 164 O64 UNL 1 -4.912 -7.126 -3.975 1.00 0.00 O HETATM 165 CA1 UNL 1 -5.985 -2.346 -3.285 1.00 0.00 C HETATM 166 O65 UNL 1 -7.165 -1.924 -2.978 1.00 0.00 O HETATM 167 O66 UNL 1 -4.884 -1.529 -2.959 1.00 0.00 O HETATM 168 CA2 UNL 1 -4.129 -0.809 -3.864 1.00 0.00 C HETATM 169 CA3 UNL 1 -4.572 0.645 -3.804 1.00 0.00 C HETATM 170 O67 UNL 1 -5.913 0.871 -3.822 1.00 0.00 O HETATM 171 CA4 UNL 1 -6.614 1.392 -2.725 1.00 0.00 C HETATM 172 O68 UNL 1 -5.866 1.617 -1.703 1.00 0.00 O HETATM 173 CA5 UNL 1 -8.024 1.666 -2.675 1.00 0.00 C HETATM 174 CA6 UNL 1 -8.911 1.539 -3.701 1.00 0.00 C HETATM 175 CA7 UNL 1 -10.265 1.822 -3.554 1.00 0.00 C HETATM 176 O69 UNL 1 -11.149 1.690 -4.615 1.00 0.00 O HETATM 177 CA8 UNL 1 -10.765 2.241 -2.362 1.00 0.00 C HETATM 178 O70 UNL 1 -12.132 2.521 -2.217 1.00 0.00 O HETATM 179 CA9 UNL 1 -9.888 2.379 -1.305 1.00 0.00 C HETATM 180 O71 UNL 1 -10.432 2.815 -0.088 1.00 0.00 O HETATM 181 CB0 UNL 1 -8.554 2.100 -1.455 1.00 0.00 C HETATM 182 CB1 UNL 1 -5.472 4.831 -4.814 1.00 0.00 C HETATM 183 CB2 UNL 1 -4.793 5.329 -3.708 1.00 0.00 C HETATM 184 CB3 UNL 1 -5.116 6.581 -3.153 1.00 0.00 C HETATM 185 O72 UNL 1 -4.405 7.026 -2.053 1.00 0.00 O HETATM 186 CB4 UNL 1 -6.123 7.319 -3.723 1.00 0.00 C HETATM 187 O73 UNL 1 -6.486 8.555 -3.229 1.00 0.00 O HETATM 188 CB5 UNL 1 -6.807 6.817 -4.836 1.00 0.00 C HETATM 189 O74 UNL 1 -7.823 7.597 -5.384 1.00 0.00 O HETATM 190 CB6 UNL 1 -6.459 5.585 -5.350 1.00 0.00 C HETATM 191 H1 UNL 1 -4.188 1.121 -5.814 1.00 0.00 H HETATM 192 H2 UNL 1 -1.731 0.584 -5.129 1.00 0.00 H HETATM 193 H3 UNL 1 -1.808 4.551 -5.726 1.00 0.00 H HETATM 194 H4 UNL 1 -2.337 6.572 -7.089 1.00 0.00 H HETATM 195 H5 UNL 1 0.685 9.164 -4.672 1.00 0.00 H HETATM 196 H6 UNL 1 1.718 8.322 -3.187 1.00 0.00 H HETATM 197 H7 UNL 1 1.066 5.659 -0.158 1.00 0.00 H HETATM 198 H8 UNL 1 5.055 1.877 -1.895 1.00 0.00 H HETATM 199 H9 UNL 1 3.921 2.405 -3.229 1.00 0.00 H HETATM 200 H10 UNL 1 6.760 3.881 4.226 1.00 0.00 H HETATM 201 H11 UNL 1 8.428 2.209 4.514 1.00 0.00 H HETATM 202 H12 UNL 1 7.789 -0.138 2.165 1.00 0.00 H HETATM 203 H13 UNL 1 5.218 0.171 0.210 1.00 0.00 H HETATM 204 H14 UNL 1 2.872 2.671 3.172 1.00 0.00 H HETATM 205 H15 UNL 1 0.821 3.221 2.700 1.00 0.00 H HETATM 206 H16 UNL 1 0.709 5.363 4.844 1.00 0.00 H HETATM 207 H17 UNL 1 -0.146 5.196 3.281 1.00 0.00 H HETATM 208 H18 UNL 1 1.170 1.580 3.401 1.00 0.00 H HETATM 209 H19 UNL 1 -3.268 0.634 1.578 1.00 0.00 H HETATM 210 H20 UNL 1 -5.615 -0.006 0.972 1.00 0.00 H HETATM 211 H21 UNL 1 -6.385 -2.658 2.707 1.00 0.00 H HETATM 212 H22 UNL 1 -4.087 -4.070 4.917 1.00 0.00 H HETATM 213 H23 UNL 1 -1.093 -2.864 2.206 1.00 0.00 H HETATM 214 H24 UNL 1 3.520 -3.329 5.603 1.00 0.00 H HETATM 215 H25 UNL 1 0.675 -1.774 6.296 1.00 0.00 H HETATM 216 H26 UNL 1 5.808 -5.067 -0.083 1.00 0.00 H HETATM 217 H27 UNL 1 7.061 -7.649 1.986 1.00 0.00 H HETATM 218 H28 UNL 1 4.856 -7.746 4.424 1.00 0.00 H HETATM 219 H29 UNL 1 2.180 -5.870 4.512 1.00 0.00 H HETATM 220 H30 UNL 1 1.631 -3.906 -2.741 1.00 0.00 H HETATM 221 H31 UNL 1 1.319 -6.095 -2.700 1.00 0.00 H HETATM 222 H32 UNL 1 0.962 -6.935 -0.663 1.00 0.00 H HETATM 223 H33 UNL 1 2.596 -6.708 -0.121 1.00 0.00 H HETATM 224 H34 UNL 1 2.481 -7.037 -4.292 1.00 0.00 H HETATM 225 H35 UNL 1 4.144 -8.158 -4.828 1.00 0.00 H HETATM 226 H36 UNL 1 2.796 -4.961 -4.984 1.00 0.00 H HETATM 227 H37 UNL 1 7.461 -4.688 -2.391 1.00 0.00 H HETATM 228 H38 UNL 1 9.179 -2.224 -0.515 1.00 0.00 H HETATM 229 H39 UNL 1 8.514 0.573 -2.290 1.00 0.00 H HETATM 230 H40 UNL 1 7.488 0.991 -3.945 1.00 0.00 H HETATM 231 H41 UNL 1 2.921 -1.552 -7.509 1.00 0.00 H HETATM 232 H42 UNL 1 3.342 -0.540 -9.699 1.00 0.00 H HETATM 233 H43 UNL 1 6.742 0.224 -9.719 1.00 0.00 H HETATM 234 H44 UNL 1 8.546 -0.527 -7.081 1.00 0.00 H HETATM 235 H45 UNL 1 4.580 -4.279 -2.595 1.00 0.00 H HETATM 236 H46 UNL 1 1.762 0.448 5.925 1.00 0.00 H HETATM 237 H47 UNL 1 -0.446 -0.768 8.199 1.00 0.00 H HETATM 238 H48 UNL 1 -0.295 -3.006 8.926 1.00 0.00 H HETATM 239 H49 UNL 1 2.416 -3.203 10.874 1.00 0.00 H HETATM 240 H50 UNL 1 4.325 -0.513 11.358 1.00 0.00 H HETATM 241 H51 UNL 1 4.069 5.358 8.794 1.00 0.00 H HETATM 242 H52 UNL 1 4.752 5.953 12.229 1.00 0.00 H HETATM 243 H53 UNL 1 3.492 3.230 13.671 1.00 0.00 H HETATM 244 H54 UNL 1 2.103 0.952 12.399 1.00 0.00 H HETATM 245 H55 UNL 1 3.507 1.492 4.889 1.00 0.00 H HETATM 246 H56 UNL 1 -2.166 -0.902 -4.801 1.00 0.00 H HETATM 247 H57 UNL 1 -1.360 -1.342 -2.196 1.00 0.00 H HETATM 248 H58 UNL 1 -1.273 -2.509 -3.485 1.00 0.00 H HETATM 249 H59 UNL 1 -3.459 -4.523 0.775 1.00 0.00 H HETATM 250 H60 UNL 1 -3.781 -6.182 2.398 1.00 0.00 H HETATM 251 H61 UNL 1 -5.818 -8.474 0.942 1.00 0.00 H HETATM 252 H62 UNL 1 -6.888 -8.045 -2.096 1.00 0.00 H HETATM 253 H63 UNL 1 -6.956 -2.654 -5.646 1.00 0.00 H HETATM 254 H64 UNL 1 -6.960 -5.291 -8.068 1.00 0.00 H HETATM 255 H65 UNL 1 -5.563 -7.789 -6.307 1.00 0.00 H HETATM 256 H66 UNL 1 -4.844 -7.960 -4.505 1.00 0.00 H HETATM 257 H67 UNL 1 -4.348 -1.107 -4.938 1.00 0.00 H HETATM 258 H68 UNL 1 -4.148 1.008 -2.801 1.00 0.00 H HETATM 259 H69 UNL 1 -8.538 1.214 -4.661 1.00 0.00 H HETATM 260 H70 UNL 1 -12.127 1.883 -4.547 1.00 0.00 H HETATM 261 H71 UNL 1 -12.530 2.828 -1.345 1.00 0.00 H HETATM 262 H72 UNL 1 -9.839 2.941 0.728 1.00 0.00 H HETATM 263 H73 UNL 1 -7.905 2.218 -0.599 1.00 0.00 H HETATM 264 H74 UNL 1 -4.012 4.787 -3.233 1.00 0.00 H HETATM 265 H75 UNL 1 -4.567 7.890 -1.597 1.00 0.00 H HETATM 266 H76 UNL 1 -6.029 8.954 -2.429 1.00 0.00 H HETATM 267 H77 UNL 1 -8.316 7.238 -6.179 1.00 0.00 H HETATM 268 H78 UNL 1 -7.008 5.223 -6.211 1.00 0.00 H CONECT 1 2 2 CONECT 2 3 182 CONECT 3 4 CONECT 4 5 169 191 CONECT 5 6 141 192 CONECT 6 7 CONECT 7 8 8 9 CONECT 9 10 10 17 CONECT 10 11 193 CONECT 11 12 13 13 CONECT 12 194 CONECT 13 14 15 CONECT 14 195 CONECT 15 16 17 17 CONECT 16 196 CONECT 17 18 CONECT 18 19 CONECT 19 20 20 25 CONECT 20 21 197 CONECT 21 22 22 43 CONECT 22 23 27 CONECT 23 24 25 25 CONECT 24 198 CONECT 25 26 CONECT 26 199 CONECT 27 28 28 34 CONECT 28 29 36 CONECT 29 30 30 200 CONECT 30 31 32 CONECT 31 201 CONECT 32 33 34 34 CONECT 33 202 CONECT 34 35 CONECT 35 203 CONECT 36 37 37 38 CONECT 38 39 CONECT 39 40 140 204 CONECT 40 41 45 205 CONECT 41 42 206 207 CONECT 42 43 CONECT 43 44 44 CONECT 45 46 CONECT 46 47 115 208 CONECT 47 48 CONECT 48 49 49 50 CONECT 50 51 51 58 CONECT 51 52 209 CONECT 52 53 54 54 CONECT 53 210 CONECT 54 55 56 CONECT 55 211 CONECT 56 57 58 58 CONECT 57 212 CONECT 58 59 CONECT 59 60 CONECT 60 61 61 66 CONECT 61 62 213 CONECT 62 63 63 84 CONECT 63 64 68 CONECT 64 65 66 66 CONECT 65 214 CONECT 66 67 CONECT 67 215 CONECT 68 69 69 75 CONECT 69 70 77 CONECT 70 71 71 216 CONECT 71 72 73 CONECT 72 217 CONECT 73 74 75 75 CONECT 74 218 CONECT 75 76 CONECT 76 219 CONECT 77 78 78 79 CONECT 79 80 CONECT 80 81 114 220 CONECT 81 82 86 221 CONECT 82 83 222 223 CONECT 83 84 CONECT 84 85 85 CONECT 86 87 CONECT 87 88 89 224 CONECT 88 225 CONECT 89 90 114 226 CONECT 90 91 CONECT 91 92 92 93 CONECT 93 94 94 101 CONECT 94 95 227 CONECT 95 96 97 97 CONECT 96 228 CONECT 97 98 99 CONECT 98 229 CONECT 99 100 101 101 CONECT 100 230 CONECT 101 102 CONECT 102 103 103 109 CONECT 103 104 111 CONECT 104 105 105 231 CONECT 105 106 107 CONECT 106 232 CONECT 107 108 109 109 CONECT 108 233 CONECT 109 110 CONECT 110 234 CONECT 111 112 112 113 CONECT 113 114 CONECT 114 235 CONECT 115 116 140 236 CONECT 116 117 CONECT 117 118 118 119 CONECT 119 120 120 127 CONECT 120 121 237 CONECT 121 122 123 123 CONECT 122 238 CONECT 123 124 125 CONECT 124 239 CONECT 125 126 127 127 CONECT 126 240 CONECT 127 128 CONECT 128 129 129 135 CONECT 129 130 137 CONECT 130 131 131 241 CONECT 131 132 133 CONECT 132 242 CONECT 133 134 135 135 CONECT 134 243 CONECT 135 136 CONECT 136 244 CONECT 137 138 138 139 CONECT 139 140 CONECT 140 245 CONECT 141 142 CONECT 142 143 168 246 CONECT 143 144 247 248 CONECT 144 145 CONECT 145 146 146 147 CONECT 147 148 148 155 CONECT 148 149 249 CONECT 149 150 151 151 CONECT 150 250 CONECT 151 152 153 CONECT 152 251 CONECT 153 154 155 155 CONECT 154 252 CONECT 155 156 CONECT 156 157 157 163 CONECT 157 158 165 CONECT 158 159 159 253 CONECT 159 160 161 CONECT 160 254 CONECT 161 162 163 163 CONECT 162 255 CONECT 163 164 CONECT 164 256 CONECT 165 166 166 167 CONECT 167 168 CONECT 168 169 257 CONECT 169 170 258 CONECT 170 171 CONECT 171 172 172 173 CONECT 173 174 174 181 CONECT 174 175 259 CONECT 175 176 177 177 CONECT 176 260 CONECT 177 178 179 CONECT 178 261 CONECT 179 180 181 181 CONECT 180 262 CONECT 181 263 CONECT 182 183 183 190 CONECT 183 184 264 CONECT 184 185 186 186 CONECT 185 265 CONECT 186 187 188 CONECT 187 266 CONECT 188 189 190 190 CONECT 189 267 CONECT 190 268 END SMILES for HMDB0033025 (Heterophylliin G)OC1OC2COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=CC(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC8C(OC(=O)C8=CC(O)=C(O)C(O)=C8)C7OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 INCHI for HMDB0033025 (Heterophylliin G)InChI=1S/C116H78O74/c117-34-1-20(2-35(118)63(34)131)100(157)183-95-92-51(18-173-102(159)22-5-38(121)65(133)77(145)53(22)54-23(106(163)181-92)6-39(122)66(134)78(54)146)178-115(98(95)187-101(158)21-3-36(119)64(132)37(120)4-21)189-112(169)32-13-46(129)73(141)87(155)89(32)176-49-16-31-62(86(154)76(49)144)60-25(8-41(124)72(140)84(60)152)107(164)182-93-52(19-174-104(31)161)179-116(99-96(93)185-109(166)27-10-43(126)68(136)80(148)56(27)58-29(111(168)188-99)12-45(128)70(138)82(58)150)190-113(170)33-14-47(130)74(142)88(156)90(33)175-48-15-30-61(85(153)75(48)143)59-24(7-40(123)71(139)83(59)151)105(162)180-91-50(17-172-103(30)160)177-114(171)97-94(91)184-108(165)26-9-42(125)67(135)79(147)55(26)57-28(110(167)186-97)11-44(127)69(137)81(57)149/h1-16,50-52,91-99,114-156,171H,17-19H2 3D Structure for HMDB0033025 (Heterophylliin G) | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
| ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C116H78O74 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Molecular Weight | 2655.8161 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Molecular Weight | 2654.234034524 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 28-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 28-[6-({[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis(3,4,5-trihydroxybenzoyloxy)-9,14,17-trioxatetracyclo[17.4.0.0²,⁷.0¹⁰,¹⁵]tricosa-1(19),2,4,6,20,22-hexaen-13-yl]oxy}carbonyl)-2,3,4-trihydroxyphenoxy]-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-20-yl 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32(37),33,35-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoate | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | 211190-41-9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | OC1OC2COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)OC4OC5COC(=O)C6=CC(OC7=C(O)C(O)=C(O)C=C7C(=O)OC7OC8COC(=O)C9=C(C(O)=C(O)C(O)=C9)C9=C(O)C(O)=C(O)C=C9C(=O)OC8C(OC(=O)C8=CC(O)=C(O)C(O)=C8)C7OC(=O)C7=CC(O)=C(O)C(O)=C7)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)OC5C5OC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(O)C(O)=C(O)C=C6C(=O)OC45)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)OC2C2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(O)C(O)=C(O)C=C3C(=O)OC12 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C116H78O74/c117-34-1-20(2-35(118)63(34)131)100(157)183-95-92-51(18-173-102(159)22-5-38(121)65(133)77(145)53(22)54-23(106(163)181-92)6-39(122)66(134)78(54)146)178-115(98(95)187-101(158)21-3-36(119)64(132)37(120)4-21)189-112(169)32-13-46(129)73(141)87(155)89(32)176-49-16-31-62(86(154)76(49)144)60-25(8-41(124)72(140)84(60)152)107(164)182-93-52(19-174-104(31)161)179-116(99-96(93)185-109(166)27-10-43(126)68(136)80(148)56(27)58-29(111(168)188-99)12-45(128)70(138)82(58)150)190-113(170)33-14-47(130)74(142)88(156)90(33)175-48-15-30-61(85(153)75(48)143)59-24(7-40(123)71(139)83(59)151)105(162)180-91-50(17-172-103(30)160)177-114(171)97-94(91)184-108(165)26-9-42(125)67(135)79(147)55(26)57-28(110(167)186-97)11-44(127)69(137)81(57)149/h1-16,50-52,91-99,114-156,171H,17-19H2 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | DPOQQDMKYYPGKM-UHFFFAOYSA-N | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Taxonomy | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit. | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Phenylpropanoids and polyketides | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Hydrolyzable tannins | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Ontology | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physiological effect | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disposition | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Process | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Role | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Molecular Properties |
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| Experimental Chromatographic Properties | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Molecular Properties |
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| Predicted Chromatographic Properties | Predicted Kovats Retention IndicesNot Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Spectra | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
MS/MS Spectra
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| Biological Properties | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Cellular Locations |
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| Biospecimen Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Tissue Locations | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Pathways |
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| Normal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Abnormal Concentrations | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated Disorders and Diseases | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Disease References | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Associated OMIM IDs | None | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FooDB ID | FDB011017 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 131751362 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Food Biomarker Ontology | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| VMH ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| MarkerDB ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synthesis Reference | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Material Safety Data Sheet (MSDS) | Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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Enzymes
- General function:
- Lipid transport and metabolism
- Specific function:
- Involved in the detoxification of xenobiotics and in the activation of ester and amide prodrugs. Hydrolyzes aromatic and aliphatic esters, but has no catalytic activity toward amides or a fatty acyl-CoA ester. Hydrolyzes the methyl ester group of cocaine to form benzoylecgonine. Catalyzes the transesterification of cocaine to form cocaethylene. Displays fatty acid ethyl ester synthase activity, catalyzing the ethyl esterification of oleic acid to ethyloleate.
- Gene Name:
- CES1
- Uniprot ID:
- P23141
- Molecular weight:
- 62520.62
Reactions
| Heterophylliin G → 2-({7,8,9,12,13,14,20,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.0²,¹⁹.0⁵,¹⁰.0¹¹,¹⁶.0²⁶,³¹.0³²,³⁷]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl}oxy)-3,4,5-trihydroxybenzoic acid | details |
| Heterophylliin G → Degalloylrugosin F | details |