Showing NP-Card for clematomandshurica saponin A (NP0032496)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-06-19 23:16:59 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-06-30 00:01:43 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0032496 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | clematomandshurica saponin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | JEOL Database | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | clematomandshurica saponin A is found in Clematis mandshurica. clematomandshurica saponin A was first documented in 2006 (Shi, S., et al.). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0032496 (clematomandshurica saponin A)
Mrv1652306202101173D
280294 0 0 0 0 999 V2000
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M END
3D MOL for NP0032496 (clematomandshurica saponin A)
RDKit 3D
280294 0 0 0 0 0 0 0 0999 V2000
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0.7556 8.1300 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2350 3.5227 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 1.7465 4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 2.6953 4.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 1.1178 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3096 1.5817 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2336 2.9712 4.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5481 2.1295 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4573 4.2246 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0101 1.6437 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.2132 6.7016 -3.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
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97 95 1 0
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134277 1 6
12146 1 6
M END
3D SDF for NP0032496 (clematomandshurica saponin A)
Mrv1652306202101173D
280294 0 0 0 0 999 V2000
-5.5916 1.1315 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 2.4771 -2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 3.0805 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 2.4754 -3.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 3.1638 -4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 4.4708 -4.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 5.1793 -4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 4.7839 -4.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 5.5903 -5.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 6.4434 -6.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 5.2264 -4.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 6.0321 -4.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2822 5.5058 -6.0634 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2941 6.4676 -6.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 4.1508 -5.7875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0414 2.9435 -5.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 4.2001 -4.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 4.5765 -3.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8113 4.6757 -2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5274 3.4724 -1.9587 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0386 3.5814 -0.5134 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9802 3.1928 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 3.4761 1.7481 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3270 3.0705 2.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 3.6091 2.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8712 5.1288 2.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0471 5.8768 1.6960 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6797 5.8465 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 5.3646 4.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 4.8519 4.3255 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0426 5.7334 3.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 6.7149 4.7394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5170 6.0876 5.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8511 6.1732 5.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.3591 3.3129 4.9330 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3983 2.2752 5.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 0.9534 5.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
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-4.1383 -1.1538 4.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5755 -4.8724 -5.3638 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3882 -5.5328 -6.7432 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1485 -4.9717 -7.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 -5.2261 -7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -7.0546 -6.5483 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1777 -7.4563 -5.5765 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2640 -6.7814 -4.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8942 -7.1256 -3.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -8.2785 -3.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 -6.0507 -3.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 -6.3351 -2.7762 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6424 -5.1694 -2.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9614 -5.3148 -1.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3006 -4.0787 -0.6776 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2663 -2.8895 -1.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 -2.0190 -1.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2854 -1.4717 0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 -0.5813 0.3342 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1500 -1.2438 1.2524 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2423 -0.2980 1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 0.0145 -0.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8244 1.2132 -0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 1.4287 -1.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6378 2.8067 -1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 3.6955 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5269 5.1236 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 3.4233 -0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2435 4.3271 0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 1.9694 0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3380 1.6642 0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 1.0037 -0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
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3.6982 0.3529 -1.8729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2645 1.0815 -3.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4187 -0.9242 -2.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7755 -0.5685 -2.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 -5.5274 -2.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2960 -5.7202 -2.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 -6.7645 -3.4510 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4932 -6.9072 -4.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -6.6727 -3.9501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8616 -7.9119 -4.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -7.4637 -3.3020 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3831 -6.5442 -2.6256 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8944 -5.1613 -2.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1159 -4.2082 -2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -1.6943 1.9674 C 0 0 1 0 0 0 0 0 0 0 0 0
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-3.3853 -0.5874 6.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
NP0032496
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC1=C([H])C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])C([H])([H])O[C@@]([H])(O[C@@]6([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[C@@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]%10(C([H])([H])[H])[C@@]9([H])C([H])([H])C([H])=C9[C@]%11([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%11(C(=O)O[C@]%11([H])O[C@]([H])(C([H])([H])O[C@]%12([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%13([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%13([H])O[H])[C@]([H])(O[H])[C@@]%12([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%11([H])O[H])C([H])([H])C([H])([H])[C@@]%109C([H])([H])[H])C8(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]7([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])O[H])O[C@]4([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])=C([H])C([H])=C1OC([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C92H142O46/c1-34-52(98)59(105)65(111)80(125-34)134-72-43(28-93)127-77(68(114)62(72)108)121-31-46-57(103)61(107)67(113)83(131-46)138-86(118)92-24-22-87(4,5)27-39(92)38-14-16-49-89(8)20-19-50(88(6,7)48(89)18-21-91(49,10)90(38,9)23-25-92)132-85-76(55(101)41(96)30-120-85)137-84-71(117)75(54(100)36(3)126-84)136-78-64(110)58(104)47(33-122-78)129-81-69(115)63(109)73(44(29-94)128-81)135-82-66(112)60(106)56(102)45(130-82)32-123-79-70(116)74(53(99)35(2)124-79)133-51(97)17-13-37-12-15-42(119-11)40(95)26-37/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48+,49-,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78-,79+,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1
> <INCHI_KEY>
BVZMKQRBCHEFPH-DBBAPTEASA-N
> <FORMULA>
C92H142O46
> <MOLECULAR_WEIGHT>
1984.102
> <EXACT_MASS>
1982.877227092
> <JCHEM_ACCEPTOR_COUNT>
44
> <JCHEM_ATOM_COUNT>
280
> <JCHEM_AVERAGE_POLARIZABILITY>
197.50677985747086
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,10S,12aR,12bS,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-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
> <JCHEM_LOGP>
-2.865865910666665
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
15
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.523118609393247
> <JCHEM_PKA_STRONGEST_ACIDIC>
9.814280259426441
> <JCHEM_PKA_STRONGEST_BASIC>
-3.947547886230983
> <JCHEM_POLAR_SURFACE_AREA>
704.2600000000003
> <JCHEM_REFRACTIVITY>
456.8177999999996
> <JCHEM_ROTATABLE_BOND_COUNT>
28
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,10S,12aR,12bS,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-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 NP0032496 (clematomandshurica saponin A)
RDKit 3D
280294 0 0 0 0 0 0 0 0999 V2000
-5.5916 1.1315 -2.4233 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 2.4771 -2.1120 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3002 3.0805 -2.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6310 2.4754 -3.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6244 3.1638 -4.6442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2856 4.4708 -4.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1833 5.1793 -4.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0861 4.7839 -4.7595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2041 5.5903 -5.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 6.4434 -6.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3218 5.2264 -4.6083 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4969 6.0321 -4.8483 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2822 5.5058 -6.0634 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2941 6.4676 -6.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9732 4.1508 -5.7875 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0414 2.9435 -5.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7406 4.2001 -4.5722 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 4.5765 -3.4227 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8113 4.6757 -2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5274 3.4724 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0386 3.5814 -0.5134 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9802 3.1928 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3408 3.4761 1.7481 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3270 3.0705 2.6824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0035 3.6091 2.4726 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8712 5.1288 2.7614 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0471 5.8768 1.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 5.8465 0.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3485 5.3646 4.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0327 4.8519 4.3255 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0426 5.7334 3.8052 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5598 6.7149 4.7394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5170 6.0876 5.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 6.1732 5.1198 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8732 6.0275 3.7038 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2070 5.9288 3.2010 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8264 4.6573 3.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7365 4.3336 2.2655 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9190 4.1801 1.0929 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5260 3.0460 2.5502 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5744 2.7808 1.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2193 3.1027 3.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 3.3129 4.9330 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3983 2.2752 5.1098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9537 0.9534 5.3127 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7875 -0.0710 5.1816 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1383 -1.1538 4.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7415 -0.9231 2.9428 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2556 -1.2986 2.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 -2.0605 1.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7015 -3.3754 1.3681 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0790 -4.3871 2.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2060 -3.1827 1.7781 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1843 -4.0408 0.9584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6063 -5.3571 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4046 -5.2120 -0.5172 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5413 -6.4963 -0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 -3.9822 -0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2912 -2.9316 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 -3.5532 -2.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 -4.6109 -2.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4976 -5.2545 -4.3232 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5755 -4.8724 -5.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 -5.5328 -6.7432 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1485 -4.9717 -7.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6199 -5.2261 -7.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2831 -7.0546 -6.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 -7.4563 -5.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 -6.7814 -4.1761 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8942 -7.1256 -3.5498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 -8.2785 -3.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1125 -6.0507 -3.2997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1962 -6.3351 -2.7762 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6424 -5.1694 -2.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9614 -5.3148 -1.5243 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3006 -4.0787 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2663 -2.8895 -1.4775 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3707 -2.0190 -1.2180 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2854 -1.4717 0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1860 -0.5813 0.3342 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1500 -1.2438 1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 -0.2980 1.8076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5414 0.0145 -0.9333 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8244 1.2132 -0.5987 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 1.4287 -1.4192 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6378 2.8067 -1.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4162 3.6955 -0.7097 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5269 5.1236 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9583 3.4233 -0.0895 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2435 4.3271 0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 1.9694 0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3380 1.6642 0.8646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 1.0037 -0.7260 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7136 0.9683 -1.6797 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 0.3529 -1.8729 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2645 1.0815 -3.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4187 -0.9242 -2.3141 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7755 -0.5685 -2.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 -5.5274 -2.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2960 -5.7202 -2.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5899 -6.7645 -3.4510 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4932 -6.9072 -4.5598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 -6.6727 -3.9501 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8616 -7.9119 -4.6249 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3544 -7.4637 -3.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3831 -6.5442 -2.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8944 -5.1613 -2.0791 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1159 -4.2082 -2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6963 -1.6943 1.9674 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1363 -1.6948 2.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8006 -0.9025 0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3853 -0.5874 6.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4050 -1.3466 7.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 -0.6532 7.0852 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6671 -1.2562 6.1324 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6254 0.8196 6.6969 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9423 1.3995 6.6758 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6451 4.6734 4.7669 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6205 5.7357 4.7454 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2258 7.2677 3.0365 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6775 6.9707 1.7284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1074 7.8370 3.9305 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8571 8.5324 3.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8008 3.4584 3.7046 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0033 2.6501 4.5856 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1480 2.8017 3.4729 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9717 1.4522 2.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5822 2.6446 2.1535 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0310 3.0029 3.4724 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7358 2.8337 1.1757 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3091 4.1456 1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2688 2.6911 -0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0
9.3461 3.0592 -1.1405 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3926 5.9835 -3.6055 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6964 6.3840 -2.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9823 5.0983 -3.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 4.4013 -2.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6162 5.0024 -1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3589 0.8073 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.8533 1.4593 -4.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1057 2.6665 -5.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 6.0805 -5.4933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3468 3.9180 -4.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1971 7.0779 -4.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 5.4095 -6.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 6.2427 -5.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 3.9913 -6.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2724 2.9811 -5.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6126 2.0256 -5.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 2.8592 -6.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2035 3.8432 -3.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8667 2.6080 -2.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3535 3.3954 -2.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2884 4.6354 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5338 4.5462 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 3.3643 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8694 5.5765 2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 5.4402 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9201 6.9228 1.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1094 6.3887 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 4.7768 5.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4097 7.0988 5.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3139 5.0329 5.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 6.6208 6.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3329 5.1169 3.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0501 3.8819 3.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
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-4.5076 4.2359 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8440 2.1892 2.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1459 1.8774 1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2955 3.6036 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1191 2.6469 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9331 -1.8634 3.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
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-2.6075 -5.3408 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0277 -4.5929 2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 -4.0030 3.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -3.6011 2.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5946 -3.4703 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.0269 1.7465 4.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 2.6953 4.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8903 1.1178 2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3096 1.5817 2.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0032496 (clematomandshurica saponin A)HEADER PROTEIN 20-JUN-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 20-JUN-21 0 HETATM 1 C UNK 0 -5.592 1.131 -2.423 0.00 0.00 C+0 HETATM 2 O UNK 0 -5.254 2.477 -2.112 0.00 0.00 O+0 HETATM 3 C UNK 0 -4.300 3.080 -2.887 0.00 0.00 C+0 HETATM 4 C UNK 0 -3.631 2.475 -3.955 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.624 3.164 -4.644 0.00 0.00 C+0 HETATM 6 C UNK 0 -2.286 4.471 -4.284 0.00 0.00 C+0 HETATM 7 C UNK 0 -1.183 5.179 -4.937 0.00 0.00 C+0 HETATM 8 C UNK 0 0.086 4.784 -4.760 0.00 0.00 C+0 HETATM 9 C UNK 0 1.204 5.590 -5.284 0.00 0.00 C+0 HETATM 10 O UNK 0 1.115 6.443 -6.148 0.00 0.00 O+0 HETATM 11 O UNK 0 2.322 5.226 -4.608 0.00 0.00 O+0 HETATM 12 C UNK 0 3.497 6.032 -4.848 0.00 0.00 C+0 HETATM 13 C UNK 0 4.282 5.506 -6.063 0.00 0.00 C+0 HETATM 14 O UNK 0 5.294 6.468 -6.410 0.00 0.00 O+0 HETATM 15 C UNK 0 4.973 4.151 -5.787 0.00 0.00 C+0 HETATM 16 C UNK 0 4.041 2.943 -5.816 0.00 0.00 C+0 HETATM 17 O UNK 0 5.741 4.200 -4.572 0.00 0.00 O+0 HETATM 18 C UNK 0 4.987 4.577 -3.423 0.00 0.00 C+0 HETATM 19 O UNK 0 5.811 4.676 -2.255 0.00 0.00 O+0 HETATM 20 C UNK 0 6.527 3.472 -1.959 0.00 0.00 C+0 HETATM 21 C UNK 0 7.039 3.581 -0.513 0.00 0.00 C+0 HETATM 22 O UNK 0 5.980 3.193 0.398 0.00 0.00 O+0 HETATM 23 C UNK 0 6.341 3.476 1.748 0.00 0.00 C+0 HETATM 24 O UNK 0 5.327 3.071 2.682 0.00 0.00 O+0 HETATM 25 C UNK 0 4.003 3.609 2.473 0.00 0.00 C+0 HETATM 26 C UNK 0 3.871 5.129 2.761 0.00 0.00 C+0 HETATM 27 C UNK 0 3.047 5.877 1.696 0.00 0.00 C+0 HETATM 28 O UNK 0 3.680 5.846 0.422 0.00 0.00 O+0 HETATM 29 O UNK 0 3.349 5.365 4.082 0.00 0.00 O+0 HETATM 30 C UNK 0 2.033 4.852 4.325 0.00 0.00 C+0 HETATM 31 O UNK 0 1.043 5.733 3.805 0.00 0.00 O+0 HETATM 32 C UNK 0 0.560 6.715 4.739 0.00 0.00 C+0 HETATM 33 C UNK 0 -0.517 6.088 5.653 0.00 0.00 C+0 HETATM 34 O UNK 0 -1.851 6.173 5.120 0.00 0.00 O+0 HETATM 35 C UNK 0 -1.873 6.027 3.704 0.00 0.00 C+0 HETATM 36 O UNK 0 -3.207 5.929 3.201 0.00 0.00 O+0 HETATM 37 C UNK 0 -3.826 4.657 3.464 0.00 0.00 C+0 HETATM 38 C UNK 0 -4.737 4.334 2.265 0.00 0.00 C+0 HETATM 39 O UNK 0 -3.919 4.180 1.093 0.00 0.00 O+0 HETATM 40 C UNK 0 -5.526 3.046 2.550 0.00 0.00 C+0 HETATM 41 C UNK 0 -6.574 2.781 1.475 0.00 0.00 C+0 HETATM 42 O UNK 0 -6.219 3.103 3.802 0.00 0.00 O+0 HETATM 43 C UNK 0 -5.359 3.313 4.933 0.00 0.00 C+0 HETATM 44 O UNK 0 -4.398 2.275 5.110 0.00 0.00 O+0 HETATM 45 C UNK 0 -4.954 0.953 5.313 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.788 -0.071 5.182 0.00 0.00 C+0 HETATM 47 O UNK 0 -4.138 -1.154 4.308 0.00 0.00 O+0 HETATM 48 C UNK 0 -3.741 -0.923 2.943 0.00 0.00 C+0 HETATM 49 C UNK 0 -2.256 -1.299 2.832 0.00 0.00 C+0 HETATM 50 C UNK 0 -1.896 -2.061 1.567 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.701 -3.375 1.368 0.00 0.00 C+0 HETATM 52 C UNK 0 -2.079 -4.387 2.393 0.00 0.00 C+0 HETATM 53 C UNK 0 -4.206 -3.183 1.778 0.00 0.00 C+0 HETATM 54 C UNK 0 -5.184 -4.041 0.958 0.00 0.00 C+0 HETATM 55 C UNK 0 -4.606 -5.357 0.459 0.00 0.00 C+0 HETATM 56 C UNK 0 -3.405 -5.212 -0.517 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.541 -6.496 -0.310 0.00 0.00 C+0 HETATM 58 C UNK 0 -2.471 -3.982 -0.094 0.00 0.00 C+0 HETATM 59 C UNK 0 -2.291 -2.932 -1.212 0.00 0.00 C+0 HETATM 60 C UNK 0 -2.073 -3.553 -2.553 0.00 0.00 C+0 HETATM 61 C UNK 0 -2.786 -4.611 -2.973 0.00 0.00 C+0 HETATM 62 C UNK 0 -2.498 -5.255 -4.323 0.00 0.00 C+0 HETATM 63 C UNK 0 -3.575 -4.872 -5.364 0.00 0.00 C+0 HETATM 64 C UNK 0 -3.388 -5.533 -6.743 0.00 0.00 C+0 HETATM 65 C UNK 0 -2.148 -4.972 -7.464 0.00 0.00 C+0 HETATM 66 C UNK 0 -4.620 -5.226 -7.618 0.00 0.00 C+0 HETATM 67 C UNK 0 -3.283 -7.055 -6.548 0.00 0.00 C+0 HETATM 68 C UNK 0 -2.178 -7.456 -5.577 0.00 0.00 C+0 HETATM 69 C UNK 0 -2.264 -6.781 -4.176 0.00 0.00 C+0 HETATM 70 C UNK 0 -0.894 -7.126 -3.550 0.00 0.00 C+0 HETATM 71 O UNK 0 -0.511 -8.278 -3.358 0.00 0.00 O+0 HETATM 72 O UNK 0 -0.113 -6.051 -3.300 0.00 0.00 O+0 HETATM 73 C UNK 0 1.196 -6.335 -2.776 0.00 0.00 C+0 HETATM 74 O UNK 0 1.642 -5.169 -2.073 0.00 0.00 O+0 HETATM 75 C UNK 0 2.961 -5.315 -1.524 0.00 0.00 C+0 HETATM 76 C UNK 0 3.301 -4.079 -0.678 0.00 0.00 C+0 HETATM 77 O UNK 0 3.266 -2.890 -1.478 0.00 0.00 O+0 HETATM 78 C UNK 0 4.371 -2.019 -1.218 0.00 0.00 C+0 HETATM 79 O UNK 0 4.285 -1.472 0.098 0.00 0.00 O+0 HETATM 80 C UNK 0 3.186 -0.581 0.334 0.00 0.00 C+0 HETATM 81 C UNK 0 2.150 -1.244 1.252 0.00 0.00 C+0 HETATM 82 O UNK 0 1.242 -0.298 1.808 0.00 0.00 O+0 HETATM 83 C UNK 0 2.541 0.015 -0.933 0.00 0.00 C+0 HETATM 84 O UNK 0 1.824 1.213 -0.599 0.00 0.00 O+0 HETATM 85 C UNK 0 0.681 1.429 -1.419 0.00 0.00 C+0 HETATM 86 O UNK 0 0.638 2.807 -1.817 0.00 0.00 O+0 HETATM 87 C UNK 0 0.416 3.696 -0.710 0.00 0.00 C+0 HETATM 88 C UNK 0 0.527 5.124 -1.225 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.958 3.423 -0.090 0.00 0.00 C+0 HETATM 90 O UNK 0 -1.244 4.327 0.980 0.00 0.00 O+0 HETATM 91 C UNK 0 -1.011 1.969 0.402 0.00 0.00 C+0 HETATM 92 O UNK 0 -2.338 1.664 0.865 0.00 0.00 O+0 HETATM 93 C UNK 0 -0.628 1.004 -0.726 0.00 0.00 C+0 HETATM 94 O UNK 0 -1.714 0.968 -1.680 0.00 0.00 O+0 HETATM 95 C UNK 0 3.698 0.353 -1.873 0.00 0.00 C+0 HETATM 96 O UNK 0 3.264 1.081 -3.030 0.00 0.00 O+0 HETATM 97 C UNK 0 4.419 -0.924 -2.314 0.00 0.00 C+0 HETATM 98 O UNK 0 5.776 -0.569 -2.639 0.00 0.00 O+0 HETATM 99 C UNK 0 3.982 -5.527 -2.647 0.00 0.00 C+0 HETATM 100 O UNK 0 5.296 -5.720 -2.115 0.00 0.00 O+0 HETATM 101 C UNK 0 3.590 -6.765 -3.451 0.00 0.00 C+0 HETATM 102 O UNK 0 4.493 -6.907 -4.560 0.00 0.00 O+0 HETATM 103 C UNK 0 2.149 -6.673 -3.950 0.00 0.00 C+0 HETATM 104 O UNK 0 1.862 -7.912 -4.625 0.00 0.00 O+0 HETATM 105 C UNK 0 -3.354 -7.464 -3.302 0.00 0.00 C+0 HETATM 106 C UNK 0 -4.383 -6.544 -2.626 0.00 0.00 C+0 HETATM 107 C UNK 0 -3.894 -5.161 -2.079 0.00 0.00 C+0 HETATM 108 C UNK 0 -5.116 -4.208 -2.258 0.00 0.00 C+0 HETATM 109 C UNK 0 -4.696 -1.694 1.967 0.00 0.00 C+0 HETATM 110 C UNK 0 -6.136 -1.695 2.554 0.00 0.00 C+0 HETATM 111 C UNK 0 -4.801 -0.903 0.642 0.00 0.00 C+0 HETATM 112 O UNK 0 -3.385 -0.587 6.455 0.00 0.00 O+0 HETATM 113 C UNK 0 -4.405 -1.347 7.102 0.00 0.00 C+0 HETATM 114 C UNK 0 -5.770 -0.653 7.085 0.00 0.00 C+0 HETATM 115 O UNK 0 -6.667 -1.256 6.132 0.00 0.00 O+0 HETATM 116 C UNK 0 -5.625 0.820 6.697 0.00 0.00 C+0 HETATM 117 O UNK 0 -6.942 1.399 6.676 0.00 0.00 O+0 HETATM 118 C UNK 0 -4.645 4.673 4.767 0.00 0.00 C+0 HETATM 119 O UNK 0 -5.620 5.736 4.745 0.00 0.00 O+0 HETATM 120 C UNK 0 -1.226 7.268 3.037 0.00 0.00 C+0 HETATM 121 O UNK 0 -0.678 6.971 1.728 0.00 0.00 O+0 HETATM 122 C UNK 0 -0.107 7.837 3.930 0.00 0.00 C+0 HETATM 123 O UNK 0 0.857 8.532 3.128 0.00 0.00 O+0 HETATM 124 C UNK 0 1.801 3.458 3.705 0.00 0.00 C+0 HETATM 125 O UNK 0 1.003 2.650 4.586 0.00 0.00 O+0 HETATM 126 C UNK 0 3.148 2.802 3.473 0.00 0.00 C+0 HETATM 127 O UNK 0 2.972 1.452 2.999 0.00 0.00 O+0 HETATM 128 C UNK 0 7.582 2.645 2.154 0.00 0.00 C+0 HETATM 129 O UNK 0 8.031 3.003 3.472 0.00 0.00 O+0 HETATM 130 C UNK 0 8.736 2.834 1.176 0.00 0.00 C+0 HETATM 131 O UNK 0 9.309 4.146 1.350 0.00 0.00 O+0 HETATM 132 C UNK 0 8.269 2.691 -0.276 0.00 0.00 C+0 HETATM 133 O UNK 0 9.346 3.059 -1.141 0.00 0.00 O+0 HETATM 134 C UNK 0 4.393 5.984 -3.606 0.00 0.00 C+0 HETATM 135 O UNK 0 3.696 6.384 -2.414 0.00 0.00 O+0 HETATM 136 C UNK 0 -2.982 5.098 -3.245 0.00 0.00 C+0 HETATM 137 C UNK 0 -3.974 4.401 -2.551 0.00 0.00 C+0 HETATM 138 O UNK 0 -4.616 5.002 -1.497 0.00 0.00 O+0 HETATM 139 H UNK 0 -6.359 0.807 -1.714 0.00 0.00 H+0 HETATM 140 H UNK 0 -6.016 1.053 -3.430 0.00 0.00 H+0 HETATM 141 H UNK 0 -4.727 0.470 -2.304 0.00 0.00 H+0 HETATM 142 H UNK 0 -3.853 1.459 -4.266 0.00 0.00 H+0 HETATM 143 H UNK 0 -2.106 2.667 -5.462 0.00 0.00 H+0 HETATM 144 H UNK 0 -1.431 6.080 -5.493 0.00 0.00 H+0 HETATM 145 H UNK 0 0.347 3.918 -4.164 0.00 0.00 H+0 HETATM 146 H UNK 0 3.197 7.078 -4.997 0.00 0.00 H+0 HETATM 147 H UNK 0 3.624 5.410 -6.933 0.00 0.00 H+0 HETATM 148 H UNK 0 6.109 6.243 -5.922 0.00 0.00 H+0 HETATM 149 H UNK 0 5.717 3.991 -6.578 0.00 0.00 H+0 HETATM 150 H UNK 0 3.272 2.981 -5.042 0.00 0.00 H+0 HETATM 151 H UNK 0 4.613 2.026 -5.638 0.00 0.00 H+0 HETATM 152 H UNK 0 3.543 2.859 -6.786 0.00 0.00 H+0 HETATM 153 H UNK 0 4.204 3.843 -3.203 0.00 0.00 H+0 HETATM 154 H UNK 0 5.867 2.608 -2.069 0.00 0.00 H+0 HETATM 155 H UNK 0 7.354 3.395 -2.672 0.00 0.00 H+0 HETATM 156 H UNK 0 7.288 4.635 -0.328 0.00 0.00 H+0 HETATM 157 H UNK 0 6.534 4.546 1.881 0.00 0.00 H+0 HETATM 158 H UNK 0 3.707 3.364 1.446 0.00 0.00 H+0 HETATM 159 H UNK 0 4.869 5.577 2.765 0.00 0.00 H+0 HETATM 160 H UNK 0 2.053 5.440 1.577 0.00 0.00 H+0 HETATM 161 H UNK 0 2.920 6.923 1.993 0.00 0.00 H+0 HETATM 162 H UNK 0 3.109 6.389 -0.161 0.00 0.00 H+0 HETATM 163 H UNK 0 1.929 4.777 5.414 0.00 0.00 H+0 HETATM 164 H UNK 0 1.410 7.099 5.315 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.314 5.033 5.862 0.00 0.00 H+0 HETATM 166 H UNK 0 -0.540 6.621 6.609 0.00 0.00 H+0 HETATM 167 H UNK 0 -1.333 5.117 3.421 0.00 0.00 H+0 HETATM 168 H UNK 0 -3.050 3.882 3.517 0.00 0.00 H+0 HETATM 169 H UNK 0 -5.410 5.181 2.084 0.00 0.00 H+0 HETATM 170 H UNK 0 -4.508 4.236 0.309 0.00 0.00 H+0 HETATM 171 H UNK 0 -4.844 2.189 2.555 0.00 0.00 H+0 HETATM 172 H UNK 0 -7.146 1.877 1.715 0.00 0.00 H+0 HETATM 173 H UNK 0 -7.295 3.604 1.420 0.00 0.00 H+0 HETATM 174 H UNK 0 -6.119 2.647 0.491 0.00 0.00 H+0 HETATM 175 H UNK 0 -6.000 3.392 5.815 0.00 0.00 H+0 HETATM 176 H UNK 0 -5.682 0.777 4.514 0.00 0.00 H+0 HETATM 177 H UNK 0 -2.897 0.439 4.795 0.00 0.00 H+0 HETATM 178 H UNK 0 -3.852 0.148 2.736 0.00 0.00 H+0 HETATM 179 H UNK 0 -1.660 -0.377 2.861 0.00 0.00 H+0 HETATM 180 H UNK 0 -1.933 -1.863 3.714 0.00 0.00 H+0 HETATM 181 H UNK 0 -0.822 -2.283 1.577 0.00 0.00 H+0 HETATM 182 H UNK 0 -2.036 -1.370 0.738 0.00 0.00 H+0 HETATM 183 H UNK 0 -2.607 -5.341 2.419 0.00 0.00 H+0 HETATM 184 H UNK 0 -1.028 -4.593 2.161 0.00 0.00 H+0 HETATM 185 H UNK 0 -2.111 -4.003 3.418 0.00 0.00 H+0 HETATM 186 H UNK 0 -4.287 -3.601 2.795 0.00 0.00 H+0 HETATM 187 H UNK 0 -5.595 -3.470 0.130 0.00 0.00 H+0 HETATM 188 H UNK 0 -6.050 -4.284 1.589 0.00 0.00 H+0 HETATM 189 H UNK 0 -4.325 -5.952 1.336 0.00 0.00 H+0 HETATM 190 H UNK 0 -5.409 -5.940 -0.007 0.00 0.00 H+0 HETATM 191 H UNK 0 -2.099 -6.540 0.689 0.00 0.00 H+0 HETATM 192 H UNK 0 -3.135 -7.409 -0.409 0.00 0.00 H+0 HETATM 193 H UNK 0 -1.709 -6.536 -1.016 0.00 0.00 H+0 HETATM 194 H UNK 0 -1.451 -4.401 -0.039 0.00 0.00 H+0 HETATM 195 H UNK 0 -1.391 -2.340 -1.008 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.125 -2.231 -1.264 0.00 0.00 H+0 HETATM 197 H UNK 0 -1.291 -3.124 -3.175 0.00 0.00 H+0 HETATM 198 H UNK 0 -1.568 -4.813 -4.708 0.00 0.00 H+0 HETATM 199 H UNK 0 -4.569 -5.148 -5.001 0.00 0.00 H+0 HETATM 200 H UNK 0 -3.594 -3.780 -5.478 0.00 0.00 H+0 HETATM 201 H UNK 0 -2.242 -3.891 -7.618 0.00 0.00 H+0 HETATM 202 H UNK 0 -2.026 -5.436 -8.449 0.00 0.00 H+0 HETATM 203 H UNK 0 -1.222 -5.140 -6.908 0.00 0.00 H+0 HETATM 204 H UNK 0 -5.540 -5.606 -7.160 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.527 -5.689 -8.607 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.743 -4.147 -7.763 0.00 0.00 H+0 HETATM 207 H UNK 0 -4.239 -7.448 -6.179 0.00 0.00 H+0 HETATM 208 H UNK 0 -3.104 -7.546 -7.513 0.00 0.00 H+0 HETATM 209 H UNK 0 -2.191 -8.550 -5.467 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.206 -7.230 -6.037 0.00 0.00 H+0 HETATM 211 H UNK 0 1.137 -7.162 -2.056 0.00 0.00 H+0 HETATM 212 H UNK 0 2.965 -6.177 -0.844 0.00 0.00 H+0 HETATM 213 H UNK 0 4.271 -4.214 -0.185 0.00 0.00 H+0 HETATM 214 H UNK 0 2.540 -3.963 0.101 0.00 0.00 H+0 HETATM 215 H UNK 0 5.299 -2.600 -1.274 0.00 0.00 H+0 HETATM 216 H UNK 0 3.620 0.254 0.894 0.00 0.00 H+0 HETATM 217 H UNK 0 2.644 -1.771 2.075 0.00 0.00 H+0 HETATM 218 H UNK 0 1.563 -1.986 0.704 0.00 0.00 H+0 HETATM 219 H UNK 0 1.787 0.370 2.280 0.00 0.00 H+0 HETATM 220 H UNK 0 1.862 -0.713 -1.396 0.00 0.00 H+0 HETATM 221 H UNK 0 0.764 0.875 -2.362 0.00 0.00 H+0 HETATM 222 H UNK 0 1.210 3.558 0.035 0.00 0.00 H+0 HETATM 223 H UNK 0 0.526 5.848 -0.408 0.00 0.00 H+0 HETATM 224 H UNK 0 1.449 5.248 -1.797 0.00 0.00 H+0 HETATM 225 H UNK 0 -0.300 5.368 -1.895 0.00 0.00 H+0 HETATM 226 H UNK 0 -1.738 3.575 -0.843 0.00 0.00 H+0 HETATM 227 H UNK 0 -2.189 4.132 1.203 0.00 0.00 H+0 HETATM 228 H UNK 0 -0.343 1.851 1.262 0.00 0.00 H+0 HETATM 229 H UNK 0 -2.869 1.516 0.056 0.00 0.00 H+0 HETATM 230 H UNK 0 -0.537 -0.009 -0.327 0.00 0.00 H+0 HETATM 231 H UNK 0 -1.613 1.745 -2.264 0.00 0.00 H+0 HETATM 232 H UNK 0 4.399 1.023 -1.360 0.00 0.00 H+0 HETATM 233 H UNK 0 2.866 1.907 -2.687 0.00 0.00 H+0 HETATM 234 H UNK 0 3.981 -1.316 -3.241 0.00 0.00 H+0 HETATM 235 H UNK 0 5.713 0.082 -3.364 0.00 0.00 H+0 HETATM 236 H UNK 0 4.022 -4.658 -3.314 0.00 0.00 H+0 HETATM 237 H UNK 0 5.838 -6.013 -2.876 0.00 0.00 H+0 HETATM 238 H UNK 0 3.726 -7.670 -2.846 0.00 0.00 H+0 HETATM 239 H UNK 0 4.076 -7.575 -5.144 0.00 0.00 H+0 HETATM 240 H UNK 0 2.075 -5.893 -4.718 0.00 0.00 H+0 HETATM 241 H UNK 0 1.123 -8.364 -4.163 0.00 0.00 H+0 HETATM 242 H UNK 0 -3.923 -8.182 -3.907 0.00 0.00 H+0 HETATM 243 H UNK 0 -2.891 -8.086 -2.529 0.00 0.00 H+0 HETATM 244 H UNK 0 -4.893 -7.110 -1.837 0.00 0.00 H+0 HETATM 245 H UNK 0 -5.176 -6.383 -3.368 0.00 0.00 H+0 HETATM 246 H UNK 0 -5.379 -4.068 -3.312 0.00 0.00 H+0 HETATM 247 H UNK 0 -4.937 -3.205 -1.867 0.00 0.00 H+0 HETATM 248 H UNK 0 -6.014 -4.611 -1.779 0.00 0.00 H+0 HETATM 249 H UNK 0 -6.452 -0.681 2.824 0.00 0.00 H+0 HETATM 250 H UNK 0 -6.869 -2.070 1.830 0.00 0.00 H+0 HETATM 251 H UNK 0 -6.209 -2.322 3.449 0.00 0.00 H+0 HETATM 252 H UNK 0 -5.465 -1.384 -0.081 0.00 0.00 H+0 HETATM 253 H UNK 0 -3.843 -0.740 0.153 0.00 0.00 H+0 HETATM 254 H UNK 0 -5.218 0.095 0.825 0.00 0.00 H+0 HETATM 255 H UNK 0 -4.443 -2.347 6.658 0.00 0.00 H+0 HETATM 256 H UNK 0 -4.075 -1.464 8.140 0.00 0.00 H+0 HETATM 257 H UNK 0 -6.266 -0.759 8.056 0.00 0.00 H+0 HETATM 258 H UNK 0 -6.582 -2.223 6.209 0.00 0.00 H+0 HETATM 259 H UNK 0 -5.050 1.367 7.452 0.00 0.00 H+0 HETATM 260 H UNK 0 -7.495 0.760 6.180 0.00 0.00 H+0 HETATM 261 H UNK 0 -3.986 4.861 5.619 0.00 0.00 H+0 HETATM 262 H UNK 0 -6.419 5.387 4.308 0.00 0.00 H+0 HETATM 263 H UNK 0 -1.975 8.049 2.865 0.00 0.00 H+0 HETATM 264 H UNK 0 -1.059 6.110 1.443 0.00 0.00 H+0 HETATM 265 H UNK 0 -0.531 8.568 4.631 0.00 0.00 H+0 HETATM 266 H UNK 0 0.756 8.130 2.238 0.00 0.00 H+0 HETATM 267 H UNK 0 1.235 3.523 2.768 0.00 0.00 H+0 HETATM 268 H UNK 0 1.027 1.746 4.215 0.00 0.00 H+0 HETATM 269 H UNK 0 3.670 2.695 4.434 0.00 0.00 H+0 HETATM 270 H UNK 0 3.890 1.118 2.923 0.00 0.00 H+0 HETATM 271 H UNK 0 7.310 1.582 2.179 0.00 0.00 H+0 HETATM 272 H UNK 0 7.234 2.971 4.037 0.00 0.00 H+0 HETATM 273 H UNK 0 9.548 2.130 1.389 0.00 0.00 H+0 HETATM 274 H UNK 0 9.457 4.225 2.317 0.00 0.00 H+0 HETATM 275 H UNK 0 8.010 1.644 -0.472 0.00 0.00 H+0 HETATM 276 H UNK 0 9.781 3.824 -0.707 0.00 0.00 H+0 HETATM 277 H UNK 0 5.213 6.702 -3.731 0.00 0.00 H+0 HETATM 278 H UNK 0 4.313 6.127 -1.691 0.00 0.00 H+0 HETATM 279 H UNK 0 -2.720 6.114 -2.959 0.00 0.00 H+0 HETATM 280 H UNK 0 -4.353 5.939 -1.467 0.00 0.00 H+0 CONECT 1 2 139 140 141 CONECT 2 3 1 CONECT 3 4 137 2 CONECT 4 5 3 142 CONECT 5 4 6 143 CONECT 6 136 5 7 CONECT 7 6 8 144 CONECT 8 7 9 145 CONECT 9 10 11 8 CONECT 10 9 CONECT 11 9 12 CONECT 12 13 134 11 146 CONECT 13 12 15 14 147 CONECT 14 13 148 CONECT 15 17 13 16 149 CONECT 16 15 150 151 152 CONECT 17 18 15 CONECT 18 134 17 19 153 CONECT 19 18 20 CONECT 20 19 21 154 155 CONECT 21 132 22 20 156 CONECT 22 21 23 CONECT 23 128 22 24 157 CONECT 24 25 23 CONECT 25 126 26 24 158 CONECT 26 25 29 27 159 CONECT 27 28 26 160 161 CONECT 28 27 162 CONECT 29 26 30 CONECT 30 124 29 31 163 CONECT 31 32 30 CONECT 32 122 33 31 164 CONECT 33 32 34 165 166 CONECT 34 33 35 CONECT 35 120 34 36 167 CONECT 36 37 35 CONECT 37 38 118 36 168 CONECT 38 37 40 39 169 CONECT 39 38 170 CONECT 40 42 38 41 171 CONECT 41 40 172 173 174 CONECT 42 43 40 CONECT 43 118 42 44 175 CONECT 44 43 45 CONECT 45 116 46 44 176 CONECT 46 112 45 47 177 CONECT 47 48 46 CONECT 48 49 109 47 178 CONECT 49 48 50 179 180 CONECT 50 49 51 181 182 CONECT 51 50 53 58 52 CONECT 52 51 183 184 185 CONECT 53 109 51 54 186 CONECT 54 53 55 187 188 CONECT 55 54 56 189 190 CONECT 56 55 58 107 57 CONECT 57 56 191 192 193 CONECT 58 51 56 59 194 CONECT 59 58 60 195 196 CONECT 60 61 59 197 CONECT 61 60 107 62 CONECT 62 61 69 63 198 CONECT 63 62 64 199 200 CONECT 64 67 63 65 66 CONECT 65 64 201 202 203 CONECT 66 64 204 205 206 CONECT 67 68 64 207 208 CONECT 68 69 67 209 210 CONECT 69 105 62 68 70 CONECT 70 69 72 71 CONECT 71 70 CONECT 72 70 73 CONECT 73 103 74 72 211 CONECT 74 75 73 CONECT 75 99 74 76 212 CONECT 76 77 75 213 214 CONECT 77 76 78 CONECT 78 79 97 77 215 CONECT 79 80 78 CONECT 80 83 79 81 216 CONECT 81 82 80 217 218 CONECT 82 81 219 CONECT 83 95 80 84 220 CONECT 84 83 85 CONECT 85 84 93 86 221 CONECT 86 85 87 CONECT 87 86 89 88 222 CONECT 88 87 223 224 225 CONECT 89 91 87 90 226 CONECT 90 89 227 CONECT 91 92 89 93 228 CONECT 92 91 229 CONECT 93 91 85 94 230 CONECT 94 93 231 CONECT 95 97 83 96 232 CONECT 96 95 233 CONECT 97 95 98 78 234 CONECT 98 97 235 CONECT 99 101 75 100 236 CONECT 100 99 237 CONECT 101 103 99 102 238 CONECT 102 101 239 CONECT 103 73 101 104 240 CONECT 104 103 241 CONECT 105 106 69 242 243 CONECT 106 107 105 244 245 CONECT 107 56 61 106 108 CONECT 108 107 246 247 248 CONECT 109 48 53 110 111 CONECT 110 109 249 250 251 CONECT 111 109 252 253 254 CONECT 112 113 46 CONECT 113 114 112 255 256 CONECT 114 116 113 115 257 CONECT 115 114 258 CONECT 116 114 117 45 259 CONECT 117 116 260 CONECT 118 37 43 119 261 CONECT 119 118 262 CONECT 120 35 122 121 263 CONECT 121 120 264 CONECT 122 120 32 123 265 CONECT 123 122 266 CONECT 124 30 126 125 267 CONECT 125 124 268 CONECT 126 124 25 127 269 CONECT 127 126 270 CONECT 128 23 130 129 271 CONECT 129 128 272 CONECT 130 128 132 131 273 CONECT 131 130 274 CONECT 132 130 21 133 275 CONECT 133 132 276 CONECT 134 12 18 135 277 CONECT 135 134 278 CONECT 136 137 6 279 CONECT 137 3 136 138 CONECT 138 137 280 CONECT 139 1 CONECT 140 1 CONECT 141 1 CONECT 142 4 CONECT 143 5 CONECT 144 7 CONECT 145 8 CONECT 146 12 CONECT 147 13 CONECT 148 14 CONECT 149 15 CONECT 150 16 CONECT 151 16 CONECT 152 16 CONECT 153 18 CONECT 154 20 CONECT 155 20 CONECT 156 21 CONECT 157 23 CONECT 158 25 CONECT 159 26 CONECT 160 27 CONECT 161 27 CONECT 162 28 CONECT 163 30 CONECT 164 32 CONECT 165 33 CONECT 166 33 CONECT 167 35 CONECT 168 37 CONECT 169 38 CONECT 170 39 CONECT 171 40 CONECT 172 41 CONECT 173 41 CONECT 174 41 CONECT 175 43 CONECT 176 45 CONECT 177 46 CONECT 178 48 CONECT 179 49 CONECT 180 49 CONECT 181 50 CONECT 182 50 CONECT 183 52 CONECT 184 52 CONECT 185 52 CONECT 186 53 CONECT 187 54 CONECT 188 54 CONECT 189 55 CONECT 190 55 CONECT 191 57 CONECT 192 57 CONECT 193 57 CONECT 194 58 CONECT 195 59 CONECT 196 59 CONECT 197 60 CONECT 198 62 CONECT 199 63 CONECT 200 63 CONECT 201 65 CONECT 202 65 CONECT 203 65 CONECT 204 66 CONECT 205 66 CONECT 206 66 CONECT 207 67 CONECT 208 67 CONECT 209 68 CONECT 210 68 CONECT 211 73 CONECT 212 75 CONECT 213 76 CONECT 214 76 CONECT 215 78 CONECT 216 80 CONECT 217 81 CONECT 218 81 CONECT 219 82 CONECT 220 83 CONECT 221 85 CONECT 222 87 CONECT 223 88 CONECT 224 88 CONECT 225 88 CONECT 226 89 CONECT 227 90 CONECT 228 91 CONECT 229 92 CONECT 230 93 CONECT 231 94 CONECT 232 95 CONECT 233 96 CONECT 234 97 CONECT 235 98 CONECT 236 99 CONECT 237 100 CONECT 238 101 CONECT 239 102 CONECT 240 103 CONECT 241 104 CONECT 242 105 CONECT 243 105 CONECT 244 106 CONECT 245 106 CONECT 246 108 CONECT 247 108 CONECT 248 108 CONECT 249 110 CONECT 250 110 CONECT 251 110 CONECT 252 111 CONECT 253 111 CONECT 254 111 CONECT 255 113 CONECT 256 113 CONECT 257 114 CONECT 258 115 CONECT 259 116 CONECT 260 117 CONECT 261 118 CONECT 262 119 CONECT 263 120 CONECT 264 121 CONECT 265 122 CONECT 266 123 CONECT 267 124 CONECT 268 125 CONECT 269 126 CONECT 270 127 CONECT 271 128 CONECT 272 129 CONECT 273 130 CONECT 274 131 CONECT 275 132 CONECT 276 133 CONECT 277 134 CONECT 278 135 CONECT 279 136 CONECT 280 138 MASTER 0 0 0 0 0 0 0 0 280 0 588 0 END SMILES for NP0032496 (clematomandshurica saponin A)[H]OC1=C([H])C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])C([H])([H])O[C@@]([H])(O[C@@]6([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[C@@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]%10(C([H])([H])[H])[C@@]9([H])C([H])([H])C([H])=C9[C@]%11([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%11(C(=O)O[C@]%11([H])O[C@]([H])(C([H])([H])O[C@]%12([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%13([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%13([H])O[H])[C@]([H])(O[H])[C@@]%12([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%11([H])O[H])C([H])([H])C([H])([H])[C@@]%109C([H])([H])[H])C8(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]7([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])O[H])O[C@]4([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])=C([H])C([H])=C1OC([H])([H])[H] INCHI for NP0032496 (clematomandshurica saponin A)InChI=1S/C92H142O46/c1-34-52(98)59(105)65(111)80(125-34)134-72-43(28-93)127-77(68(114)62(72)108)121-31-46-57(103)61(107)67(113)83(131-46)138-86(118)92-24-22-87(4,5)27-39(92)38-14-16-49-89(8)20-19-50(88(6,7)48(89)18-21-91(49,10)90(38,9)23-25-92)132-85-76(55(101)41(96)30-120-85)137-84-71(117)75(54(100)36(3)126-84)136-78-64(110)58(104)47(33-122-78)129-81-69(115)63(109)73(44(29-94)128-81)135-82-66(112)60(106)56(102)45(130-82)32-123-79-70(116)74(53(99)35(2)124-79)133-51(97)17-13-37-12-15-42(119-11)40(95)26-37/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48+,49-,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78-,79+,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1 3D Structure for NP0032496 (clematomandshurica saponin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C92H142O46 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1984.1020 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1982.87723 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,10S,12aR,12bS,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-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)-6-({[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aS,10S,12aR,12bS,14bS)-10-{[(2S,3R,4S,5S)-3-{[(2S,3R,4R,5S,6S)-4-{[(2S,3R,4S,5R)-5-{[(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-6-({[(2R,3R,4R,5S,6S)-3,5-dihydroxy-4-{[(2E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy}-6-methyloxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxyoxan-2-yl]oxy}-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxyoxan-2-yl]oxy}-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]OC1=C([H])C(\C([H])=C(/[H])C(=O)O[C@@]2([H])[C@@]([H])(O[H])[C@]([H])(OC([H])([H])[C@@]3([H])O[C@@]([H])(O[C@@]4([H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]([H])(O[C@]5([H])C([H])([H])O[C@@]([H])(O[C@@]6([H])[C@@]([H])(O[H])[C@]([H])(O[C@@]7([H])[C@]([H])(O[C@@]8([H])C([H])([H])C([H])([H])[C@@]9(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])[C@]%10(C([H])([H])[H])[C@@]9([H])C([H])([H])C([H])=C9[C@]%11([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@]%11(C(=O)O[C@]%11([H])O[C@]([H])(C([H])([H])O[C@]%12([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[C@]%13([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@@]%13([H])O[H])[C@]([H])(O[H])[C@@]%12([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]%11([H])O[H])C([H])([H])C([H])([H])[C@@]%109C([H])([H])[H])C8(C([H])([H])[H])C([H])([H])[H])OC([H])([H])[C@]([H])(O[H])[C@]7([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]6([H])O[H])[C@]([H])(O[H])[C@]5([H])O[H])O[C@]4([H])C([H])([H])O[H])[C@]([H])(O[H])[C@]([H])(O[H])[C@]3([H])O[H])O[C@@]([H])(C([H])([H])[H])[C@]2([H])O[H])=C([H])C([H])=C1OC([H])([H])[H] | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C92H142O46/c1-34-52(98)59(105)65(111)80(125-34)134-72-43(28-93)127-77(68(114)62(72)108)121-31-46-57(103)61(107)67(113)83(131-46)138-86(118)92-24-22-87(4,5)27-39(92)38-14-16-49-89(8)20-19-50(88(6,7)48(89)18-21-91(49,10)90(38,9)23-25-92)132-85-76(55(101)41(96)30-120-85)137-84-71(117)75(54(100)36(3)126-84)136-78-64(110)58(104)47(33-122-78)129-81-69(115)63(109)73(44(29-94)128-81)135-82-66(112)60(106)56(102)45(130-82)32-123-79-70(116)74(53(99)35(2)124-79)133-51(97)17-13-37-12-15-42(119-11)40(95)26-37/h12-15,17,26,34-36,39,41,43-50,52-85,93-96,98-117H,16,18-25,27-33H2,1-11H3/b17-13+/t34-,35-,36-,39-,41-,43+,44+,45+,46+,47+,48+,49-,50-,52-,53-,54-,55-,56+,57+,58+,59+,60+,61-,62+,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73+,74+,75+,76+,77+,78-,79+,80-,81-,82-,83-,84-,85-,89-,90+,91+,92-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | BVZMKQRBCHEFPH-DBBAPTEASA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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