Showing NP-Card for grandibracteoside A (NP0028193)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 20:08:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-29 23:54:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0028193 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | grandibracteoside A | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | grandibracteoside A is found in Albizia grandibracteata. grandibracteoside A was first documented in 2005 (Krief, S., et al.). Based on a literature review very few articles have been published on GRANDIBRACTEOSIDE A. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0028193 (grandibracteoside A)
Mrv1652306192122083D
219230 0 0 0 0 999 V2000
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69177 1 6 0 0 0
70178 1 0 0 0 0
49158 1 0 0 0 0
48157 1 1 0 0 0
43152 1 6 0 0 0
46154 1 0 0 0 0
46155 1 0 0 0 0
45153 1 6 0 0 0
52161 1 1 0 0 0
50159 1 6 0 0 0
51160 1 0 0 0 0
32144 1 0 0 0 0
35147 1 0 0 0 0
34146 1 0 0 0 0
33145 1 0 0 0 0
37148 1 0 0 0 0
37149 1 0 0 0 0
9115 1 0 0 0 0
9116 1 0 0 0 0
8114 1 6 0 0 0
10117 1 0 0 0 0
10118 1 0 0 0 0
13122 1 6 0 0 0
14123 1 0 0 0 0
14124 1 0 0 0 0
15125 1 0 0 0 0
15126 1 0 0 0 0
18130 1 6 0 0 0
20133 1 0 0 0 0
19131 1 0 0 0 0
19132 1 0 0 0 0
75183 1 0 0 0 0
75184 1 0 0 0 0
73181 1 6 0 0 0
22134 1 1 0 0 0
38150 1 0 0 0 0
38151 1 0 0 0 0
27143 1 6 0 0 0
23135 1 0 0 0 0
23136 1 0 0 0 0
79188 1 0 0 0 0
79189 1 0 0 0 0
79190 1 0 0 0 0
12119 1 0 0 0 0
12120 1 0 0 0 0
12121 1 0 0 0 0
17127 1 0 0 0 0
17128 1 0 0 0 0
17129 1 0 0 0 0
25137 1 0 0 0 0
25138 1 0 0 0 0
25139 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
80193 1 0 0 0 0
77185 1 0 0 0 0
77186 1 0 0 0 0
77187 1 0 0 0 0
26140 1 0 0 0 0
26141 1 0 0 0 0
26142 1 0 0 0 0
74182 1 0 0 0 0
47156 1 0 0 0 0
90203 1 0 0 0 0
85197 1 1 0 0 0
89202 1 1 0 0 0
91204 1 1 0 0 0
92205 1 0 0 0 0
93206 1 6 0 0 0
88199 1 0 0 0 0
88200 1 0 0 0 0
88201 1 0 0 0 0
87198 1 1 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
M END
3D MOL for NP0028193 (grandibracteoside A)
RDKit 3D
219230 0 0 0 0 0 0 0 0999 V2000
-9.1505 5.7166 1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1270 4.9125 2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9847 -2.4990 1.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.6440 -0.1900 -0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 1.1970 -0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0514 1.6190 1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 2.9937 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 3.8693 0.6789 C 0 0 1 0 0 0 0 0 0 0 0 0
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25139 1 0
80191 1 0
80192 1 0
80193 1 0
77185 1 0
77186 1 0
77187 1 0
26140 1 0
26141 1 0
26142 1 0
74182 1 0
47156 1 0
90203 1 0
85197 1 1
89202 1 1
91204 1 1
92205 1 0
93206 1 6
88199 1 0
88200 1 0
88201 1 0
87198 1 1
1108 1 0
1109 1 0
1110 1 0
M END
3D SDF for NP0028193 (grandibracteoside A)
Mrv1652306192122083D
219230 0 0 0 0 999 V2000
-9.1505 5.7166 1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
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79190 1 0 0 0 0
12119 1 0 0 0 0
12120 1 0 0 0 0
12121 1 0 0 0 0
17127 1 0 0 0 0
17128 1 0 0 0 0
17129 1 0 0 0 0
25137 1 0 0 0 0
25138 1 0 0 0 0
25139 1 0 0 0 0
80191 1 0 0 0 0
80192 1 0 0 0 0
80193 1 0 0 0 0
77185 1 0 0 0 0
77186 1 0 0 0 0
77187 1 0 0 0 0
26140 1 0 0 0 0
26141 1 0 0 0 0
26142 1 0 0 0 0
74182 1 0 0 0 0
47156 1 0 0 0 0
90203 1 0 0 0 0
85197 1 1 0 0 0
89202 1 1 0 0 0
91204 1 1 0 0 0
92205 1 0 0 0 0
93206 1 6 0 0 0
88199 1 0 0 0 0
88200 1 0 0 0 0
88201 1 0 0 0 0
87198 1 1 0 0 0
1108 1 0 0 0 0
1109 1 0 0 0 0
1110 1 0 0 0 0
M END
> <DATABASE_ID>
NP0028193
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4N([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C73H112N2O32/c1-28-45(81)51(87)58(105-63-55(91)47(83)36(79)26-96-63)65(98-28)97-27-38-49(85)50(86)44(75-30(3)77)61(101-38)103-42-18-19-70(8)39(69(42,6)7)17-20-71(9)40(70)16-15-32-33-21-68(4,5)43(102-60(93)31-13-11-12-14-34(31)74)23-73(33,41(80)22-72(32,71)10)67(94)107-66-59(52(88)48(84)37(24-76)100-66)106-64-56(92)53(89)57(29(2)99-64)104-62-54(90)46(82)35(78)25-95-62/h11-15,28-29,33,35-59,61-66,76,78-92H,16-27,74H2,1-10H3,(H,75,77)/t28-,29+,33+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-,57+,58-,59-,61+,62+,63+,64+,65-,66+,70+,71-,72-,73-/m1/s1
> <INCHI_KEY>
ITCLZCQAYVLWPY-LDTNTTFZSA-N
> <FORMULA>
C73H112N2O32
> <MOLECULAR_WEIGHT>
1529.681
> <EXACT_MASS>
1528.719819454
> <JCHEM_ACCEPTOR_COUNT>
31
> <JCHEM_ATOM_COUNT>
219
> <JCHEM_AVERAGE_POLARIZABILITY>
157.45221695518052
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
18
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-(2-aminobenzoyloxy)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate
> <ALOGPS_LOGP>
1.14
> <JCHEM_LOGP>
-1.6062065040000002
> <ALOGPS_LOGS>
-3.16
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
12
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.10174462219255
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.701427402546255
> <JCHEM_PKA_STRONGEST_BASIC>
2.1041485430226774
> <JCHEM_POLAR_SURFACE_AREA>
532.9300000000002
> <JCHEM_REFRACTIVITY>
361.76449999999977
> <JCHEM_ROTATABLE_BOND_COUNT>
19
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.06e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-(2-aminobenzoyloxy)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0028193 (grandibracteoside A)
RDKit 3D
219230 0 0 0 0 0 0 0 0999 V2000
-9.1505 5.7166 1.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1270 4.9125 2.7300 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9584 3.7159 2.5315 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3791 5.6554 3.6074 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3227 5.0791 4.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0972 4.5262 3.6636 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6208 3.3433 4.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8586 2.4971 3.4531 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3848 2.5510 3.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 1.6887 2.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 0.2040 2.7994 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.3753 -1.8370 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2680 -0.4246 1.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.0421 -6.1595 -9.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.9458 -5.3630 -7.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -5.1975 -6.1750 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.7098 -5.5809 1.0959 C 0 0 2 0 0 0 0 0 0 0 0 0
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1.7371 -6.4730 3.8358 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0780 -7.5094 4.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9476 -4.7308 1.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.9847 -2.4990 1.9367 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6845 -1.2541 1.9223 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5647 -1.0971 3.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 -1.0425 0.5837 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6440 -0.1900 -0.2813 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 1.1970 -0.2004 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0514 1.6190 1.1622 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3999 2.9937 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3149 3.8693 0.6789 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6665 5.2457 0.8039 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1196 3.5025 -0.7915 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9928 4.2202 -1.3300 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9255 1.9948 -0.9824 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9796 1.6999 -2.3888 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5653 -2.3658 -0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5926 -2.2238 -1.1840 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9217 -3.5114 0.7534 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1914 -3.2232 1.3643 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9063 -3.9859 -2.2801 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3440 -3.2892 -3.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6565 -3.4648 -1.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 -2.0505 -0.5293 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8493 -0.9994 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4281 1.0439 3.4682 C 0 0 1 0 0 0 0 0 0 0 0 0
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-5.8750 1.1110 2.9072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0081 5.4612 3.6197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4719 6.7948 3.3937 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3110 7.7061 2.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6891 7.1903 1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 6.5208 2.0917 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4497 7.5111 2.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8210 6.9539 2.6195 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7806 8.1160 2.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3265 5.9893 1.5345 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6664 6.6829 0.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2704 4.9255 1.2270 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7171 4.1387 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1019 5.5573 0.9461 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0330 4.4647 0.9075 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9592 4.5071 -0.1758 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2843 4.5551 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.1591 3.1739 -2.5131 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7972 3.0833 -2.0638 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6418 1.8181 -2.7219 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 3.2053 -0.9703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4199 3.1595 -1.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1332 7.3078 4.6906 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1049 8.3071 4.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 6.1533 5.4555 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9403 5.6103 6.4410 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5666 6.5074 2.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9663 5.0617 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6788 6.1651 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5269 6.6614 3.6441 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7862 4.2493 5.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4098 4.2845 2.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.7459 -2.8582 0.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8375 -3.9162 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.5338 0.2925 0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6542 -0.8896 2.4567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6301 0.6102 1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0028193 (grandibracteoside A)HEADER PROTEIN 19-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 19-JUN-21 0 HETATM 1 C UNK 0 -9.150 5.717 1.976 0.00 0.00 C+0 HETATM 2 C UNK 0 -8.127 4.912 2.730 0.00 0.00 C+0 HETATM 3 O UNK 0 -7.958 3.716 2.531 0.00 0.00 O+0 HETATM 4 N UNK 0 -7.379 5.655 3.607 0.00 0.00 N+0 HETATM 5 C UNK 0 -6.323 5.079 4.466 0.00 0.00 C+0 HETATM 6 C UNK 0 -5.097 4.526 3.664 0.00 0.00 C+0 HETATM 7 O UNK 0 -4.621 3.343 4.327 0.00 0.00 O+0 HETATM 8 C UNK 0 -3.859 2.497 3.453 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.385 2.551 3.852 0.00 0.00 C+0 HETATM 10 C UNK 0 -1.519 1.689 2.931 0.00 0.00 C+0 HETATM 11 C UNK 0 -1.980 0.204 2.799 0.00 0.00 C+0 HETATM 12 C UNK 0 -1.583 -0.506 4.116 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.528 0.177 2.518 0.00 0.00 C+0 HETATM 14 C UNK 0 -4.012 -1.268 2.286 0.00 0.00 C+0 HETATM 15 C UNK 0 -3.375 -1.837 1.017 0.00 0.00 C+0 HETATM 16 C UNK 0 -1.821 -1.816 0.995 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.345 -2.967 1.935 0.00 0.00 C+0 HETATM 18 C UNK 0 -1.276 -0.428 1.515 0.00 0.00 C+0 HETATM 19 C UNK 0 0.268 -0.425 1.546 0.00 0.00 C+0 HETATM 20 C UNK 0 0.910 -1.136 0.391 0.00 0.00 C+0 HETATM 21 C UNK 0 0.278 -1.869 -0.549 0.00 0.00 C+0 HETATM 22 C UNK 0 1.126 -2.532 -1.648 0.00 0.00 C+0 HETATM 23 C UNK 0 1.361 -1.523 -2.799 0.00 0.00 C+0 HETATM 24 C UNK 0 2.211 -2.062 -3.967 0.00 0.00 C+0 HETATM 25 C UNK 0 2.228 -1.003 -5.092 0.00 0.00 C+0 HETATM 26 C UNK 0 3.671 -2.289 -3.536 0.00 0.00 C+0 HETATM 27 C UNK 0 1.539 -3.351 -4.485 0.00 0.00 C+0 HETATM 28 O UNK 0 2.337 -3.924 -5.544 0.00 0.00 O+0 HETATM 29 C UNK 0 1.659 -4.674 -6.453 0.00 0.00 C+0 HETATM 30 O UNK 0 0.454 -4.888 -6.433 0.00 0.00 O+0 HETATM 31 C UNK 0 2.557 -5.168 -7.533 0.00 0.00 C+0 HETATM 32 C UNK 0 1.936 -5.460 -8.762 0.00 0.00 C+0 HETATM 33 C UNK 0 2.677 -5.946 -9.838 0.00 0.00 C+0 HETATM 34 C UNK 0 4.042 -6.160 -9.690 0.00 0.00 C+0 HETATM 35 C UNK 0 4.665 -5.882 -8.470 0.00 0.00 C+0 HETATM 36 C UNK 0 3.946 -5.363 -7.382 0.00 0.00 C+0 HETATM 37 N UNK 0 4.618 -5.197 -6.175 0.00 0.00 N+0 HETATM 38 C UNK 0 1.368 -4.402 -3.382 0.00 0.00 C+0 HETATM 39 C UNK 0 0.628 -3.938 -2.096 0.00 0.00 C+0 HETATM 40 C UNK 0 0.940 -5.050 -1.070 0.00 0.00 C+0 HETATM 41 O UNK 0 0.766 -6.241 -1.313 0.00 0.00 O+0 HETATM 42 O UNK 0 1.406 -4.582 0.109 0.00 0.00 O+0 HETATM 43 C UNK 0 1.710 -5.581 1.096 0.00 0.00 C+0 HETATM 44 O UNK 0 0.513 -5.925 1.798 0.00 0.00 O+0 HETATM 45 C UNK 0 0.733 -6.945 2.772 0.00 0.00 C+0 HETATM 46 C UNK 0 -0.625 -7.294 3.397 0.00 0.00 C+0 HETATM 47 O UNK 0 -0.480 -8.267 4.429 0.00 0.00 O+0 HETATM 48 C UNK 0 1.737 -6.473 3.836 0.00 0.00 C+0 HETATM 49 O UNK 0 2.078 -7.509 4.767 0.00 0.00 O+0 HETATM 50 C UNK 0 3.039 -6.000 3.176 0.00 0.00 C+0 HETATM 51 O UNK 0 3.876 -5.435 4.198 0.00 0.00 O+0 HETATM 52 C UNK 0 2.763 -4.988 2.057 0.00 0.00 C+0 HETATM 53 O UNK 0 3.948 -4.731 1.279 0.00 0.00 O+0 HETATM 54 C UNK 0 4.782 -3.680 1.791 0.00 0.00 C+0 HETATM 55 O UNK 0 3.985 -2.499 1.937 0.00 0.00 O+0 HETATM 56 C UNK 0 4.684 -1.254 1.922 0.00 0.00 C+0 HETATM 57 C UNK 0 5.565 -1.097 3.160 0.00 0.00 C+0 HETATM 58 C UNK 0 5.427 -1.042 0.584 0.00 0.00 C+0 HETATM 59 O UNK 0 4.644 -0.190 -0.281 0.00 0.00 O+0 HETATM 60 C UNK 0 4.995 1.197 -0.200 0.00 0.00 C+0 HETATM 61 O UNK 0 5.051 1.619 1.162 0.00 0.00 O+0 HETATM 62 C UNK 0 5.400 2.994 1.290 0.00 0.00 C+0 HETATM 63 C UNK 0 4.315 3.869 0.679 0.00 0.00 C+0 HETATM 64 O UNK 0 4.667 5.246 0.804 0.00 0.00 O+0 HETATM 65 C UNK 0 4.120 3.502 -0.792 0.00 0.00 C+0 HETATM 66 O UNK 0 2.993 4.220 -1.330 0.00 0.00 O+0 HETATM 67 C UNK 0 3.926 1.995 -0.982 0.00 0.00 C+0 HETATM 68 O UNK 0 3.980 1.700 -2.389 0.00 0.00 O+0 HETATM 69 C UNK 0 5.565 -2.366 -0.184 0.00 0.00 C+0 HETATM 70 O UNK 0 6.593 -2.224 -1.184 0.00 0.00 O+0 HETATM 71 C UNK 0 5.922 -3.511 0.753 0.00 0.00 C+0 HETATM 72 O UNK 0 7.191 -3.223 1.364 0.00 0.00 O+0 HETATM 73 C UNK 0 -0.906 -3.986 -2.280 0.00 0.00 C+0 HETATM 74 O UNK 0 -1.344 -3.289 -3.442 0.00 0.00 O+0 HETATM 75 C UNK 0 -1.657 -3.465 -1.045 0.00 0.00 C+0 HETATM 76 C UNK 0 -1.251 -2.050 -0.529 0.00 0.00 C+0 HETATM 77 C UNK 0 -1.849 -0.999 -1.515 0.00 0.00 C+0 HETATM 78 C UNK 0 -4.428 1.044 3.468 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.559 0.484 4.897 0.00 0.00 C+0 HETATM 80 C UNK 0 -5.875 1.111 2.907 0.00 0.00 C+0 HETATM 81 O UNK 0 -4.008 5.461 3.620 0.00 0.00 O+0 HETATM 82 C UNK 0 -4.472 6.795 3.394 0.00 0.00 C+0 HETATM 83 C UNK 0 -3.311 7.706 2.970 0.00 0.00 C+0 HETATM 84 O UNK 0 -2.689 7.190 1.785 0.00 0.00 O+0 HETATM 85 C UNK 0 -1.461 6.521 2.092 0.00 0.00 C+0 HETATM 86 O UNK 0 -0.450 7.511 2.271 0.00 0.00 O+0 HETATM 87 C UNK 0 0.821 6.954 2.619 0.00 0.00 C+0 HETATM 88 C UNK 0 1.781 8.116 2.846 0.00 0.00 C+0 HETATM 89 C UNK 0 1.327 5.989 1.535 0.00 0.00 C+0 HETATM 90 O UNK 0 1.666 6.683 0.326 0.00 0.00 O+0 HETATM 91 C UNK 0 0.270 4.926 1.227 0.00 0.00 C+0 HETATM 92 O UNK 0 0.717 4.139 0.096 0.00 0.00 O+0 HETATM 93 C UNK 0 -1.102 5.557 0.946 0.00 0.00 C+0 HETATM 94 O UNK 0 -2.033 4.465 0.908 0.00 0.00 O+0 HETATM 95 C UNK 0 -2.959 4.507 -0.176 0.00 0.00 C+0 HETATM 96 O UNK 0 -4.284 4.555 0.355 0.00 0.00 O+0 HETATM 97 C UNK 0 -5.286 4.502 -0.656 0.00 0.00 C+0 HETATM 98 C UNK 0 -5.197 3.204 -1.458 0.00 0.00 C+0 HETATM 99 O UNK 0 -6.159 3.174 -2.513 0.00 0.00 O+0 HETATM 100 C UNK 0 -3.797 3.083 -2.064 0.00 0.00 C+0 HETATM 101 O UNK 0 -3.642 1.818 -2.722 0.00 0.00 O+0 HETATM 102 C UNK 0 -2.740 3.205 -0.970 0.00 0.00 C+0 HETATM 103 O UNK 0 -1.420 3.159 -1.545 0.00 0.00 O+0 HETATM 104 C UNK 0 -5.133 7.308 4.691 0.00 0.00 C+0 HETATM 105 O UNK 0 -6.105 8.307 4.348 0.00 0.00 O+0 HETATM 106 C UNK 0 -5.825 6.153 5.455 0.00 0.00 C+0 HETATM 107 O UNK 0 -4.940 5.610 6.441 0.00 0.00 O+0 HETATM 108 H UNK 0 -9.567 6.507 2.607 0.00 0.00 H+0 HETATM 109 H UNK 0 -9.966 5.062 1.658 0.00 0.00 H+0 HETATM 110 H UNK 0 -8.679 6.165 1.098 0.00 0.00 H+0 HETATM 111 H UNK 0 -7.527 6.661 3.644 0.00 0.00 H+0 HETATM 112 H UNK 0 -6.786 4.249 5.014 0.00 0.00 H+0 HETATM 113 H UNK 0 -5.410 4.285 2.643 0.00 0.00 H+0 HETATM 114 H UNK 0 -3.924 2.864 2.421 0.00 0.00 H+0 HETATM 115 H UNK 0 -2.031 3.588 3.802 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.257 2.268 4.902 0.00 0.00 H+0 HETATM 117 H UNK 0 -0.481 1.735 3.285 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.520 2.154 1.939 0.00 0.00 H+0 HETATM 119 H UNK 0 -2.223 -1.354 4.363 0.00 0.00 H+0 HETATM 120 H UNK 0 -1.626 0.164 4.979 0.00 0.00 H+0 HETATM 121 H UNK 0 -0.553 -0.869 4.103 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.648 0.673 1.540 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.095 -1.299 2.132 0.00 0.00 H+0 HETATM 124 H UNK 0 -3.816 -1.917 3.142 0.00 0.00 H+0 HETATM 125 H UNK 0 -3.784 -1.249 0.192 0.00 0.00 H+0 HETATM 126 H UNK 0 -3.746 -2.858 0.864 0.00 0.00 H+0 HETATM 127 H UNK 0 -0.267 -3.136 1.884 0.00 0.00 H+0 HETATM 128 H UNK 0 -1.837 -3.916 1.702 0.00 0.00 H+0 HETATM 129 H UNK 0 -1.587 -2.782 2.979 0.00 0.00 H+0 HETATM 130 H UNK 0 -1.534 0.293 0.730 0.00 0.00 H+0 HETATM 131 H UNK 0 0.654 -0.890 2.457 0.00 0.00 H+0 HETATM 132 H UNK 0 0.630 0.610 1.543 0.00 0.00 H+0 HETATM 133 H UNK 0 1.995 -1.042 0.350 0.00 0.00 H+0 HETATM 134 H UNK 0 2.125 -2.691 -1.216 0.00 0.00 H+0 HETATM 135 H UNK 0 0.405 -1.190 -3.208 0.00 0.00 H+0 HETATM 136 H UNK 0 1.838 -0.619 -2.395 0.00 0.00 H+0 HETATM 137 H UNK 0 2.829 -1.334 -5.947 0.00 0.00 H+0 HETATM 138 H UNK 0 2.652 -0.057 -4.736 0.00 0.00 H+0 HETATM 139 H UNK 0 1.217 -0.795 -5.458 0.00 0.00 H+0 HETATM 140 H UNK 0 4.303 -2.559 -4.389 0.00 0.00 H+0 HETATM 141 H UNK 0 3.768 -3.086 -2.796 0.00 0.00 H+0 HETATM 142 H UNK 0 4.093 -1.378 -3.096 0.00 0.00 H+0 HETATM 143 H UNK 0 0.564 -3.071 -4.899 0.00 0.00 H+0 HETATM 144 H UNK 0 0.864 -5.311 -8.882 0.00 0.00 H+0 HETATM 145 H UNK 0 2.186 -6.168 -10.782 0.00 0.00 H+0 HETATM 146 H UNK 0 4.625 -6.554 -10.519 0.00 0.00 H+0 HETATM 147 H UNK 0 5.729 -6.081 -8.373 0.00 0.00 H+0 HETATM 148 H UNK 0 5.628 -5.222 -6.146 0.00 0.00 H+0 HETATM 149 H UNK 0 4.143 -4.684 -5.438 0.00 0.00 H+0 HETATM 150 H UNK 0 0.855 -5.278 -3.803 0.00 0.00 H+0 HETATM 151 H UNK 0 2.361 -4.792 -3.119 0.00 0.00 H+0 HETATM 152 H UNK 0 2.131 -6.470 0.606 0.00 0.00 H+0 HETATM 153 H UNK 0 1.118 -7.851 2.285 0.00 0.00 H+0 HETATM 154 H UNK 0 -1.300 -7.687 2.629 0.00 0.00 H+0 HETATM 155 H UNK 0 -1.097 -6.400 3.821 0.00 0.00 H+0 HETATM 156 H UNK 0 -1.383 -8.524 4.694 0.00 0.00 H+0 HETATM 157 H UNK 0 1.312 -5.646 4.418 0.00 0.00 H+0 HETATM 158 H UNK 0 1.239 -7.977 4.979 0.00 0.00 H+0 HETATM 159 H UNK 0 3.599 -6.855 2.777 0.00 0.00 H+0 HETATM 160 H UNK 0 3.870 -6.095 4.921 0.00 0.00 H+0 HETATM 161 H UNK 0 2.368 -4.058 2.482 0.00 0.00 H+0 HETATM 162 H UNK 0 5.194 -3.968 2.762 0.00 0.00 H+0 HETATM 163 H UNK 0 3.897 -0.497 2.012 0.00 0.00 H+0 HETATM 164 H UNK 0 4.965 -1.240 4.066 0.00 0.00 H+0 HETATM 165 H UNK 0 6.369 -1.833 3.205 0.00 0.00 H+0 HETATM 166 H UNK 0 6.014 -0.100 3.198 0.00 0.00 H+0 HETATM 167 H UNK 0 6.413 -0.584 0.732 0.00 0.00 H+0 HETATM 168 H UNK 0 5.980 1.315 -0.671 0.00 0.00 H+0 HETATM 169 H UNK 0 6.380 3.182 0.835 0.00 0.00 H+0 HETATM 170 H UNK 0 5.505 3.221 2.356 0.00 0.00 H+0 HETATM 171 H UNK 0 3.376 3.710 1.219 0.00 0.00 H+0 HETATM 172 H UNK 0 4.051 5.751 0.235 0.00 0.00 H+0 HETATM 173 H UNK 0 4.981 3.845 -1.378 0.00 0.00 H+0 HETATM 174 H UNK 0 2.189 3.945 -0.831 0.00 0.00 H+0 HETATM 175 H UNK 0 2.925 1.699 -0.643 0.00 0.00 H+0 HETATM 176 H UNK 0 3.371 2.332 -2.818 0.00 0.00 H+0 HETATM 177 H UNK 0 4.638 -2.604 -0.717 0.00 0.00 H+0 HETATM 178 H UNK 0 6.278 -1.508 -1.771 0.00 0.00 H+0 HETATM 179 H UNK 0 6.073 -4.438 0.187 0.00 0.00 H+0 HETATM 180 H UNK 0 7.792 -3.047 0.612 0.00 0.00 H+0 HETATM 181 H UNK 0 -1.232 -5.026 -2.423 0.00 0.00 H+0 HETATM 182 H UNK 0 -1.345 -3.921 -4.186 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.732 -3.469 -1.264 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.505 -4.215 -0.266 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.936 -1.076 -1.598 0.00 0.00 H+0 HETATM 186 H UNK 0 -1.601 0.030 -1.246 0.00 0.00 H+0 HETATM 187 H UNK 0 -1.488 -1.122 -2.535 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.868 -0.567 4.886 0.00 0.00 H+0 HETATM 189 H UNK 0 -3.637 0.556 5.473 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.317 1.033 5.467 0.00 0.00 H+0 HETATM 191 H UNK 0 -6.495 1.794 3.496 0.00 0.00 H+0 HETATM 192 H UNK 0 -5.885 1.462 1.869 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.379 0.140 2.944 0.00 0.00 H+0 HETATM 194 H UNK 0 -5.178 6.783 2.552 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.580 7.827 3.779 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.699 8.701 2.725 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.580 5.945 3.019 0.00 0.00 H+0 HETATM 198 H UNK 0 0.706 6.410 3.566 0.00 0.00 H+0 HETATM 199 H UNK 0 1.851 8.755 1.959 0.00 0.00 H+0 HETATM 200 H UNK 0 1.416 8.754 3.658 0.00 0.00 H+0 HETATM 201 H UNK 0 2.782 7.760 3.106 0.00 0.00 H+0 HETATM 202 H UNK 0 2.244 5.510 1.883 0.00 0.00 H+0 HETATM 203 H UNK 0 1.684 6.013 -0.387 0.00 0.00 H+0 HETATM 204 H UNK 0 0.191 4.231 2.072 0.00 0.00 H+0 HETATM 205 H UNK 0 -0.093 3.709 -0.273 0.00 0.00 H+0 HETATM 206 H UNK 0 -1.063 6.084 -0.015 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.797 5.383 -0.815 0.00 0.00 H+0 HETATM 208 H UNK 0 -5.206 5.381 -1.307 0.00 0.00 H+0 HETATM 209 H UNK 0 -6.265 4.570 -0.169 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.385 2.337 -0.812 0.00 0.00 H+0 HETATM 211 H UNK 0 -7.040 3.116 -2.099 0.00 0.00 H+0 HETATM 212 H UNK 0 -3.640 3.844 -2.839 0.00 0.00 H+0 HETATM 213 H UNK 0 -4.433 1.722 -3.290 0.00 0.00 H+0 HETATM 214 H UNK 0 -2.805 2.341 -0.297 0.00 0.00 H+0 HETATM 215 H UNK 0 -1.457 2.405 -2.172 0.00 0.00 H+0 HETATM 216 H UNK 0 -4.383 7.777 5.339 0.00 0.00 H+0 HETATM 217 H UNK 0 -6.289 8.808 5.165 0.00 0.00 H+0 HETATM 218 H UNK 0 -6.683 6.554 6.009 0.00 0.00 H+0 HETATM 219 H UNK 0 -4.333 4.985 5.994 0.00 0.00 H+0 CONECT 1 2 108 109 110 CONECT 2 4 1 3 CONECT 3 2 CONECT 4 5 2 111 CONECT 5 6 106 4 112 CONECT 6 5 81 7 113 CONECT 7 8 6 CONECT 8 9 78 7 114 CONECT 9 8 10 115 116 CONECT 10 11 9 117 118 CONECT 11 10 13 12 18 CONECT 12 11 119 120 121 CONECT 13 14 78 11 122 CONECT 14 13 15 123 124 CONECT 15 14 16 125 126 CONECT 16 15 18 17 76 CONECT 17 16 127 128 129 CONECT 18 16 19 11 130 CONECT 19 18 20 131 132 CONECT 20 21 19 133 CONECT 21 22 20 76 CONECT 22 21 39 23 134 CONECT 23 22 24 135 136 CONECT 24 27 23 25 26 CONECT 25 24 137 138 139 CONECT 26 24 140 141 142 CONECT 27 38 24 28 143 CONECT 28 27 29 CONECT 29 31 28 30 CONECT 30 29 CONECT 31 32 36 29 CONECT 32 31 33 144 CONECT 33 34 32 145 CONECT 34 35 33 146 CONECT 35 36 34 147 CONECT 36 31 35 37 CONECT 37 36 148 149 CONECT 38 39 27 150 151 CONECT 39 73 22 38 40 CONECT 40 39 42 41 CONECT 41 40 CONECT 42 40 43 CONECT 43 52 44 42 152 CONECT 44 43 45 CONECT 45 44 48 46 153 CONECT 46 47 45 154 155 CONECT 47 46 156 CONECT 48 50 45 49 157 CONECT 49 48 158 CONECT 50 48 52 51 159 CONECT 51 50 160 CONECT 52 50 43 53 161 CONECT 53 54 52 CONECT 54 55 71 53 162 CONECT 55 56 54 CONECT 56 58 55 57 163 CONECT 57 56 164 165 166 CONECT 58 69 56 59 167 CONECT 59 60 58 CONECT 60 67 61 59 168 CONECT 61 60 62 CONECT 62 61 63 169 170 CONECT 63 65 62 64 171 CONECT 64 63 172 CONECT 65 63 67 66 173 CONECT 66 65 174 CONECT 67 65 60 68 175 CONECT 68 67 176 CONECT 69 71 58 70 177 CONECT 70 69 178 CONECT 71 69 54 72 179 CONECT 72 71 180 CONECT 73 75 39 74 181 CONECT 74 73 182 CONECT 75 76 73 183 184 CONECT 76 75 16 21 77 CONECT 77 76 185 186 187 CONECT 78 13 79 80 8 CONECT 79 78 188 189 190 CONECT 80 78 191 192 193 CONECT 81 82 6 CONECT 82 104 81 83 194 CONECT 83 84 82 195 196 CONECT 84 83 85 CONECT 85 93 86 84 197 CONECT 86 87 85 CONECT 87 89 86 88 198 CONECT 88 87 199 200 201 CONECT 89 91 87 90 202 CONECT 90 89 203 CONECT 91 93 89 92 204 CONECT 92 91 205 CONECT 93 85 91 94 206 CONECT 94 93 95 CONECT 95 102 96 94 207 CONECT 96 97 95 CONECT 97 98 96 208 209 CONECT 98 99 100 97 210 CONECT 99 98 211 CONECT 100 101 102 98 212 CONECT 101 100 213 CONECT 102 103 95 100 214 CONECT 103 102 215 CONECT 104 106 82 105 216 CONECT 105 104 217 CONECT 106 5 104 107 218 CONECT 107 106 219 CONECT 108 1 CONECT 109 1 CONECT 110 1 CONECT 111 4 CONECT 112 5 CONECT 113 6 CONECT 114 8 CONECT 115 9 CONECT 116 9 CONECT 117 10 CONECT 118 10 CONECT 119 12 CONECT 120 12 CONECT 121 12 CONECT 122 13 CONECT 123 14 CONECT 124 14 CONECT 125 15 CONECT 126 15 CONECT 127 17 CONECT 128 17 CONECT 129 17 CONECT 130 18 CONECT 131 19 CONECT 132 19 CONECT 133 20 CONECT 134 22 CONECT 135 23 CONECT 136 23 CONECT 137 25 CONECT 138 25 CONECT 139 25 CONECT 140 26 CONECT 141 26 CONECT 142 26 CONECT 143 27 CONECT 144 32 CONECT 145 33 CONECT 146 34 CONECT 147 35 CONECT 148 37 CONECT 149 37 CONECT 150 38 CONECT 151 38 CONECT 152 43 CONECT 153 45 CONECT 154 46 CONECT 155 46 CONECT 156 47 CONECT 157 48 CONECT 158 49 CONECT 159 50 CONECT 160 51 CONECT 161 52 CONECT 162 54 CONECT 163 56 CONECT 164 57 CONECT 165 57 CONECT 166 57 CONECT 167 58 CONECT 168 60 CONECT 169 62 CONECT 170 62 CONECT 171 63 CONECT 172 64 CONECT 173 65 CONECT 174 66 CONECT 175 67 CONECT 176 68 CONECT 177 69 CONECT 178 70 CONECT 179 71 CONECT 180 72 CONECT 181 73 CONECT 182 74 CONECT 183 75 CONECT 184 75 CONECT 185 77 CONECT 186 77 CONECT 187 77 CONECT 188 79 CONECT 189 79 CONECT 190 79 CONECT 191 80 CONECT 192 80 CONECT 193 80 CONECT 194 82 CONECT 195 83 CONECT 196 83 CONECT 197 85 CONECT 198 87 CONECT 199 88 CONECT 200 88 CONECT 201 88 CONECT 202 89 CONECT 203 90 CONECT 204 91 CONECT 205 92 CONECT 206 93 CONECT 207 95 CONECT 208 97 CONECT 209 97 CONECT 210 98 CONECT 211 99 CONECT 212 100 CONECT 213 101 CONECT 214 102 CONECT 215 103 CONECT 216 104 CONECT 217 105 CONECT 218 106 CONECT 219 107 MASTER 0 0 0 0 0 0 0 0 219 0 460 0 END SMILES for NP0028193 (grandibracteoside A)[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4N([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] INCHI for NP0028193 (grandibracteoside A)InChI=1S/C73H112N2O32/c1-28-45(81)51(87)58(105-63-55(91)47(83)36(79)26-96-63)65(98-28)97-27-38-49(85)50(86)44(75-30(3)77)61(101-38)103-42-18-19-70(8)39(69(42,6)7)17-20-71(9)40(70)16-15-32-33-21-68(4,5)43(102-60(93)31-13-11-12-14-34(31)74)23-73(33,41(80)22-72(32,71)10)67(94)107-66-59(52(88)48(84)37(24-76)100-66)106-64-56(92)53(89)57(29(2)99-64)104-62-54(90)46(82)35(78)25-95-62/h11-15,28-29,33,35-59,61-66,76,78-92H,16-27,74H2,1-10H3,(H,75,77)/t28-,29+,33+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-,57+,58-,59-,61+,62+,63+,64+,65-,66+,70+,71-,72-,73-/m1/s1 3D Structure for NP0028193 (grandibracteoside A) | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C73H112N2O32 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1529.6810 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1528.71982 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-(2-aminobenzoyloxy)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (2S,3R,4S,5S,6R)-3-{[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl (3S,4aR,5R,6aS,6bR,8aR,10S,12aR,12bR,14bS)-3-(2-aminobenzoyloxy)-10-{[(2R,3R,4R,5S,6R)-6-({[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3-acetamido-4,5-dihydroxyoxan-2-yl]oxy}-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | [H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC(=O)[C@]23C([H])([H])[C@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4N([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2([H])C2=C([H])C([H])([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])O[C@]7([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[C@]7([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]7([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]6([H])N([H])C(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]2(C([H])([H])[H])C([H])([H])[C@@]3([H])O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]3([H])OC([H])([H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]3([H])O[H])[C@@]([H])(O[H])[C@@]2([H])O[H])[C@@]([H])(O[H])[C@]1([H])O[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C73H112N2O32/c1-28-45(81)51(87)58(105-63-55(91)47(83)36(79)26-96-63)65(98-28)97-27-38-49(85)50(86)44(75-30(3)77)61(101-38)103-42-18-19-70(8)39(69(42,6)7)17-20-71(9)40(70)16-15-32-33-21-68(4,5)43(102-60(93)31-13-11-12-14-34(31)74)23-73(33,41(80)22-72(32,71)10)67(94)107-66-59(52(88)48(84)37(24-76)100-66)106-64-56(92)53(89)57(29(2)99-64)104-62-54(90)46(82)35(78)25-95-62/h11-15,28-29,33,35-59,61-66,76,78-92H,16-27,74H2,1-10H3,(H,75,77)/t28-,29+,33+,35-,36-,37-,38-,39+,40-,41-,42+,43+,44-,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-,57+,58-,59-,61+,62+,63+,64+,65-,66+,70+,71-,72-,73-/m1/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | ITCLZCQAYVLWPY-LDTNTTFZSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Kingdom | Organic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Super Class | Lipids and lipid-like molecules | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Class | Prenol lipids | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Sub Class | Terpene glycosides | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Direct Parent | Triterpene saponins | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Alternative Parents |
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| Substituents |
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| Molecular Framework | Aromatic heteropolycyclic compounds | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Descriptors | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 24720420 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 44584017 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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