Showing NP-Card for Rhizopodin (NP0022991)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-06 08:07:41 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:40:32 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0022991 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Rhizopodin | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Rhizopodin is found in Myxococcus stipitatus. Rhizopodin was first documented in 1993 (PMID: 8514628). | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0022991 (Rhizopodin)
Mrv1652307042108123D
228230 0 0 0 0 999 V2000
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103228 1 0 0 0 0
M END
3D MOL for NP0022991 (Rhizopodin)
RDKit 3D
228230 0 0 0 0 0 0 0 0999 V2000
1.5686 2.7723 2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
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20126 1 0
20127 1 0
21128 1 6
23129 1 0
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99226 1 0
99227 1 0
103228 1 0
M END
3D SDF for NP0022991 (Rhizopodin)
Mrv1652307042108123D
228230 0 0 0 0 999 V2000
1.5686 2.7723 2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 3.4688 0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
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3.7762 0.1062 3.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
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4.1588 3.9398 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
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4110 1 0 0 0 0
5111 1 0 0 0 0
6112 1 0 0 0 0
7113 1 0 0 0 0
8114 1 0 0 0 0
9115 1 6 0 0 0
11116 1 0 0 0 0
11117 1 0 0 0 0
11118 1 0 0 0 0
12119 1 0 0 0 0
12120 1 0 0 0 0
13121 1 1 0 0 0
14122 1 0 0 0 0
15123 1 0 0 0 0
15124 1 0 0 0 0
19125 1 1 0 0 0
20126 1 0 0 0 0
20127 1 0 0 0 0
21128 1 6 0 0 0
23129 1 0 0 0 0
23130 1 0 0 0 0
23131 1 0 0 0 0
24132 1 1 0 0 0
25133 1 0 0 0 0
25134 1 0 0 0 0
25135 1 0 0 0 0
26136 1 0 0 0 0
26137 1 0 0 0 0
27138 1 0 0 0 0
27139 1 0 0 0 0
30140 1 6 0 0 0
31141 1 0 0 0 0
31142 1 0 0 0 0
31143 1 0 0 0 0
32144 1 6 0 0 0
33145 1 0 0 0 0
33146 1 0 0 0 0
34147 1 0 0 0 0
35148 1 0 0 0 0
37149 1 0 0 0 0
37150 1 0 0 0 0
37151 1 0 0 0 0
38152 1 0 0 0 0
41153 1 0 0 0 0
41154 1 0 0 0 0
41155 1 0 0 0 0
43156 1 0 0 0 0
43157 1 0 0 0 0
43158 1 0 0 0 0
44159 1 0 0 0 0
44160 1 0 0 0 0
44161 1 0 0 0 0
45162 1 6 0 0 0
46163 1 0 0 0 0
47164 1 0 0 0 0
47165 1 0 0 0 0
51166 1 0 0 0 0
53167 1 1 0 0 0
55168 1 0 0 0 0
55169 1 0 0 0 0
55170 1 0 0 0 0
56171 1 0 0 0 0
56172 1 0 0 0 0
57173 1 0 0 0 0
58174 1 0 0 0 0
59175 1 0 0 0 0
60176 1 0 0 0 0
61177 1 6 0 0 0
63178 1 0 0 0 0
63179 1 0 0 0 0
63180 1 0 0 0 0
64181 1 0 0 0 0
64182 1 0 0 0 0
65183 1 1 0 0 0
66184 1 0 0 0 0
67185 1 0 0 0 0
67186 1 0 0 0 0
71187 1 1 0 0 0
72188 1 0 0 0 0
72189 1 0 0 0 0
73190 1 6 0 0 0
75191 1 0 0 0 0
75192 1 0 0 0 0
75193 1 0 0 0 0
76194 1 6 0 0 0
77195 1 0 0 0 0
77196 1 0 0 0 0
77197 1 0 0 0 0
78198 1 0 0 0 0
78199 1 0 0 0 0
79200 1 0 0 0 0
79201 1 0 0 0 0
82202 1 1 0 0 0
83203 1 0 0 0 0
83204 1 0 0 0 0
83205 1 0 0 0 0
84206 1 6 0 0 0
85207 1 0 0 0 0
85208 1 0 0 0 0
86209 1 0 0 0 0
87210 1 0 0 0 0
89211 1 0 0 0 0
89212 1 0 0 0 0
89213 1 0 0 0 0
90214 1 0 0 0 0
93215 1 0 0 0 0
93216 1 0 0 0 0
93217 1 0 0 0 0
95218 1 0 0 0 0
95219 1 0 0 0 0
95220 1 0 0 0 0
96221 1 0 0 0 0
96222 1 0 0 0 0
96223 1 0 0 0 0
97224 1 6 0 0 0
98225 1 0 0 0 0
99226 1 0 0 0 0
99227 1 0 0 0 0
103228 1 0 0 0 0
M END
> <DATABASE_ID>
NP0022991
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]O[C@]1([H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2=NC(=C([H])O2)[C@@]([H])(OC([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C2=NC(=C([H])O2)[C@@]([H])(OC([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])C1([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C78H124N4O22/c1-51(33-35-61(87)53(3)63(95-13)31-25-37-81(9)49-83)67(99-17)43-71-77(5,6)69(89)45-73-79-59(47-101-73)65(97-15)29-23-20-22-28-58(94-12)40-56(86)42-76(92)104-72(44-68(100-18)52(2)34-36-62(88)54(4)64(96-14)32-26-38-82(10)50-84)78(7,8)70(90)46-74-80-60(48-102-74)66(98-16)30-24-19-21-27-57(93-11)39-55(85)41-75(91)103-71/h19-28,37-38,47-58,63-72,85-86,89-90H,29-36,39-46H2,1-18H3/b23-20-,24-19-,27-21-,28-22-,37-25+,38-26+/t51-,52-,53-,54-,55-,56-,57-,58-,63+,64+,65-,66-,67-,68-,69-,70+,71-,72-/m0/s1
> <INCHI_KEY>
MWDPPGCTEBRUNT-IKSDEXEQSA-N
> <FORMULA>
C78H124N4O22
> <MOLECULAR_WEIGHT>
1469.856
> <EXACT_MASS>
1468.870721649
> <JCHEM_ACCEPTOR_COUNT>
20
> <JCHEM_ATOM_COUNT>
228
> <JCHEM_AVERAGE_POLARIZABILITY>
163.93003814320699
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
N-[(1E,4R,5R,9S,10S)-11-[(3R,5S,9S,11R,12Z,14Z,17S,23S,25S,29S,31R,32Z,34Z,37S)-25-[(2S,3S,7R,8R,10E)-2,8-dimethoxy-3,7-dimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.1^{18,21}]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide
> <JCHEM_LOGP>
5.841152677333332
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
14.278738859304998
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.774452734979235
> <JCHEM_PKA_STRONGEST_BASIC>
0.3229824221444858
> <JCHEM_POLAR_SURFACE_AREA>
334.17999999999995
> <JCHEM_REFRACTIVITY>
396.8501999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
30
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,4R,5R,9S,10S)-11-[(3R,5S,9S,11R,12Z,14Z,17S,23S,25S,29S,31R,32Z,34Z,37S)-25-[(2S,3S,7R,8R,10E)-2,8-dimethoxy-3,7-dimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.1^{18,21}]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0022991 (Rhizopodin)
RDKit 3D
228230 0 0 0 0 0 0 0 0999 V2000
1.5686 2.7723 2.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7462 3.4688 0.9805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 2.6340 -0.0896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8566 2.8191 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0642 4.0439 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1410 4.2324 -1.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0700 3.1563 -1.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3006 2.2604 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5023 2.5933 0.8866 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5210 3.3855 1.4373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 4.5904 1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6723 1.3650 1.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8920 0.5553 1.4825 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8455 -0.1487 0.2913 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1940 1.2649 1.5653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9093 1.2463 0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5039 2.2246 -0.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7978 0.2920 -0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9597 0.0170 -0.6833 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0206 1.0865 -0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4746 1.2471 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.3876 1.5623 1.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4138 2.7829 2.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1867 0.0529 1.4352 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.5883 0.3146 2.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4943 -0.2098 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.4375 0.9351 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7028 0.6191 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7131 -0.4138 -0.5594 O 0 0 0 0 0 0 0 0 0 0 0 0
-14.8159 1.5634 0.0328 C 0 0 2 0 0 0 0 0 0 0 0 0
-15.2130 1.7175 1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.9857 1.2154 -0.7668 C 0 0 1 0 0 0 0 0 0 0 0 0
-16.7798 0.0134 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2190 -1.3134 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-16.2171 -2.0961 0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-15.6911 -3.4041 0.5220 N 0 0 0 0 0 0 0 0 0 0 0 0
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-15.7245 -4.1843 1.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
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-17.0606 2.7931 -2.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7888 -0.2732 -2.1487 C 0 0 1 0 0 0 0 0 0 0 0 0
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-7.6594 0.9756 -2.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7611 -1.3237 -2.4110 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1315 -1.5864 -1.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
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-4.3104 -1.2670 -2.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0351 -2.2998 -2.1377 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7284 -2.2995 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 -1.2143 -2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1860 -0.6286 -3.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
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-0.5188 -3.7931 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 -3.6511 2.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 -2.3969 2.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -1.6295 2.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9087 -2.2022 2.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4582 -2.8906 3.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6992 -4.2191 3.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8631 -1.1454 1.8625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 -0.9501 2.7654 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7762 0.1062 3.6534 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2932 -0.5772 2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8839 -1.7226 1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8736 -2.8144 1.9264 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3710 -1.5400 0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3311 -0.5360 -0.4074 C 0 0 1 0 0 0 0 0 0 0 0 0
8.5964 -0.9418 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8624 -0.0837 -0.0760 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8134 -0.7960 0.7101 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5724 -1.6422 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6205 1.2744 0.3274 C 0 0 1 0 0 0 0 0 0 0 0 0
9.2749 1.3778 1.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5308 2.3612 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9214 2.4233 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9164 1.4545 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9680 1.0694 -1.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
13.8872 0.9332 0.9527 C 0 0 2 0 0 0 0 0 0 0 0 0
14.6116 2.1136 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8927 -0.0292 0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0
15.8064 0.4951 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
16.7503 -0.5736 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
18.0290 -0.4059 -0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0265 -1.3266 -1.1972 N 0 0 0 0 0 0 0 0 0 0 0 0
20.0726 -0.9548 -2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0752 -2.6366 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
18.1887 -3.0331 0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0
15.6365 -0.4749 1.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
15.3585 -1.8041 1.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2299 -0.5273 -1.8821 C 0 0 2 0 0 0 0 0 0 0 0 0
7.1170 -2.0043 -2.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2762 0.0881 -2.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8825 0.0873 -2.3193 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9156 -0.1494 -1.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9934 1.5272 -2.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 2.3648 -1.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 1.9054 -1.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3063 2.8580 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1588 3.9398 -0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2016 3.5994 -1.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5040 2.1803 2.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7750 2.0004 2.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4059 3.4219 3.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 1.6027 0.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2509 2.9344 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 1.9518 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4603 4.7876 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 5.2557 -1.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
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-3.4519 3.2033 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6967 4.4129 2.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3345 5.2476 1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0509 5.0397 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4196 -0.9423 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
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-10.1766 2.1370 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2631 2.9068 3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4899 2.8235 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0022991 (Rhizopodin)HEADER PROTEIN 04-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 04-JUL-21 0 HETATM 1 C UNK 0 1.569 2.772 2.163 0.00 0.00 C+0 HETATM 2 O UNK 0 1.746 3.469 0.981 0.00 0.00 O+0 HETATM 3 C UNK 0 1.966 2.634 -0.090 0.00 0.00 C+0 HETATM 4 C UNK 0 0.857 2.819 -1.075 0.00 0.00 C+0 HETATM 5 C UNK 0 0.064 4.044 -0.720 0.00 0.00 C+0 HETATM 6 C UNK 0 -1.141 4.232 -1.228 0.00 0.00 C+0 HETATM 7 C UNK 0 -2.070 3.156 -1.477 0.00 0.00 C+0 HETATM 8 C UNK 0 -2.301 2.260 -0.536 0.00 0.00 C+0 HETATM 9 C UNK 0 -2.502 2.593 0.887 0.00 0.00 C+0 HETATM 10 O UNK 0 -1.521 3.385 1.437 0.00 0.00 O+0 HETATM 11 C UNK 0 -1.946 4.590 1.950 0.00 0.00 C+0 HETATM 12 C UNK 0 -2.672 1.365 1.744 0.00 0.00 C+0 HETATM 13 C UNK 0 -3.892 0.555 1.482 0.00 0.00 C+0 HETATM 14 O UNK 0 -3.845 -0.149 0.291 0.00 0.00 O+0 HETATM 15 C UNK 0 -5.194 1.265 1.565 0.00 0.00 C+0 HETATM 16 C UNK 0 -5.909 1.246 0.220 0.00 0.00 C+0 HETATM 17 O UNK 0 -5.504 2.225 -0.501 0.00 0.00 O+0 HETATM 18 O UNK 0 -6.798 0.292 -0.025 0.00 0.00 O+0 HETATM 19 C UNK 0 -7.960 0.017 -0.683 0.00 0.00 C+0 HETATM 20 C UNK 0 -9.021 1.087 -0.523 0.00 0.00 C+0 HETATM 21 C UNK 0 -9.475 1.247 0.917 0.00 0.00 C+0 HETATM 22 O UNK 0 -8.388 1.562 1.689 0.00 0.00 O+0 HETATM 23 C UNK 0 -8.414 2.783 2.311 0.00 0.00 C+0 HETATM 24 C UNK 0 -10.187 0.053 1.435 0.00 0.00 C+0 HETATM 25 C UNK 0 -10.588 0.315 2.879 0.00 0.00 C+0 HETATM 26 C UNK 0 -11.494 -0.210 0.696 0.00 0.00 C+0 HETATM 27 C UNK 0 -12.438 0.935 0.819 0.00 0.00 C+0 HETATM 28 C UNK 0 -13.703 0.619 0.033 0.00 0.00 C+0 HETATM 29 O UNK 0 -13.713 -0.414 -0.559 0.00 0.00 O+0 HETATM 30 C UNK 0 -14.816 1.563 0.033 0.00 0.00 C+0 HETATM 31 C UNK 0 -15.213 1.718 1.531 0.00 0.00 C+0 HETATM 32 C UNK 0 -15.986 1.215 -0.767 0.00 0.00 C+0 HETATM 33 C UNK 0 -16.780 0.013 -0.487 0.00 0.00 C+0 HETATM 34 C UNK 0 -16.219 -1.313 -0.568 0.00 0.00 C+0 HETATM 35 C UNK 0 -16.217 -2.096 0.516 0.00 0.00 C+0 HETATM 36 N UNK 0 -15.691 -3.404 0.522 0.00 0.00 N+0 HETATM 37 C UNK 0 -15.108 -3.967 -0.677 0.00 0.00 C+0 HETATM 38 C UNK 0 -15.725 -4.184 1.698 0.00 0.00 C+0 HETATM 39 O UNK 0 -15.253 -5.361 1.725 0.00 0.00 O+0 HETATM 40 O UNK 0 -16.905 2.287 -0.860 0.00 0.00 O+0 HETATM 41 C UNK 0 -17.061 2.793 -2.117 0.00 0.00 C+0 HETATM 42 C UNK 0 -7.789 -0.273 -2.149 0.00 0.00 C+0 HETATM 43 C UNK 0 -9.144 -0.899 -2.571 0.00 0.00 C+0 HETATM 44 C UNK 0 -7.659 0.976 -2.913 0.00 0.00 C+0 HETATM 45 C UNK 0 -6.761 -1.324 -2.411 0.00 0.00 C+0 HETATM 46 O UNK 0 -6.131 -1.586 -1.195 0.00 0.00 O+0 HETATM 47 C UNK 0 -5.721 -1.005 -3.409 0.00 0.00 C+0 HETATM 48 C UNK 0 -4.310 -1.267 -2.925 0.00 0.00 C+0 HETATM 49 N UNK 0 -4.035 -2.300 -2.138 0.00 0.00 N+0 HETATM 50 C UNK 0 -2.728 -2.300 -1.858 0.00 0.00 C+0 HETATM 51 C UNK 0 -2.199 -1.214 -2.511 0.00 0.00 C+0 HETATM 52 O UNK 0 -3.186 -0.629 -3.136 0.00 0.00 O+0 HETATM 53 C UNK 0 -2.127 -3.362 -0.974 0.00 0.00 C+0 HETATM 54 O UNK 0 -1.758 -4.493 -1.646 0.00 0.00 O+0 HETATM 55 C UNK 0 -2.448 -5.635 -1.279 0.00 0.00 C+0 HETATM 56 C UNK 0 -1.024 -2.784 -0.090 0.00 0.00 C+0 HETATM 57 C UNK 0 -0.519 -3.793 0.862 0.00 0.00 C+0 HETATM 58 C UNK 0 -0.662 -3.651 2.160 0.00 0.00 C+0 HETATM 59 C UNK 0 -0.476 -2.397 2.863 0.00 0.00 C+0 HETATM 60 C UNK 0 0.577 -1.630 2.676 0.00 0.00 C+0 HETATM 61 C UNK 0 1.909 -2.202 2.380 0.00 0.00 C+0 HETATM 62 O UNK 0 2.458 -2.891 3.459 0.00 0.00 O+0 HETATM 63 C UNK 0 2.699 -4.219 3.255 0.00 0.00 C+0 HETATM 64 C UNK 0 2.863 -1.145 1.863 0.00 0.00 C+0 HETATM 65 C UNK 0 4.037 -0.950 2.765 0.00 0.00 C+0 HETATM 66 O UNK 0 3.776 0.106 3.653 0.00 0.00 O+0 HETATM 67 C UNK 0 5.293 -0.577 2.013 0.00 0.00 C+0 HETATM 68 C UNK 0 5.884 -1.723 1.282 0.00 0.00 C+0 HETATM 69 O UNK 0 5.874 -2.814 1.926 0.00 0.00 O+0 HETATM 70 O UNK 0 6.371 -1.540 0.035 0.00 0.00 O+0 HETATM 71 C UNK 0 7.331 -0.536 -0.407 0.00 0.00 C+0 HETATM 72 C UNK 0 8.596 -0.942 0.184 0.00 0.00 C+0 HETATM 73 C UNK 0 9.862 -0.084 -0.076 0.00 0.00 C+0 HETATM 74 O UNK 0 10.813 -0.796 0.710 0.00 0.00 O+0 HETATM 75 C UNK 0 11.572 -1.642 -0.043 0.00 0.00 C+0 HETATM 76 C UNK 0 9.620 1.274 0.327 0.00 0.00 C+0 HETATM 77 C UNK 0 9.275 1.378 1.844 0.00 0.00 C+0 HETATM 78 C UNK 0 10.531 2.361 -0.048 0.00 0.00 C+0 HETATM 79 C UNK 0 11.921 2.423 0.375 0.00 0.00 C+0 HETATM 80 C UNK 0 12.916 1.454 -0.056 0.00 0.00 C+0 HETATM 81 O UNK 0 12.968 1.069 -1.197 0.00 0.00 O+0 HETATM 82 C UNK 0 13.887 0.933 0.953 0.00 0.00 C+0 HETATM 83 C UNK 0 14.612 2.114 1.614 0.00 0.00 C+0 HETATM 84 C UNK 0 14.893 -0.029 0.423 0.00 0.00 C+0 HETATM 85 C UNK 0 15.806 0.495 -0.636 0.00 0.00 C+0 HETATM 86 C UNK 0 16.750 -0.574 -1.048 0.00 0.00 C+0 HETATM 87 C UNK 0 18.029 -0.406 -0.859 0.00 0.00 C+0 HETATM 88 N UNK 0 19.026 -1.327 -1.197 0.00 0.00 N+0 HETATM 89 C UNK 0 20.073 -0.955 -2.128 0.00 0.00 C+0 HETATM 90 C UNK 0 19.075 -2.637 -0.658 0.00 0.00 C+0 HETATM 91 O UNK 0 18.189 -3.033 0.176 0.00 0.00 O+0 HETATM 92 O UNK 0 15.636 -0.475 1.537 0.00 0.00 O+0 HETATM 93 C UNK 0 15.358 -1.804 1.795 0.00 0.00 C+0 HETATM 94 C UNK 0 7.230 -0.527 -1.882 0.00 0.00 C+0 HETATM 95 C UNK 0 7.117 -2.004 -2.347 0.00 0.00 C+0 HETATM 96 C UNK 0 8.276 0.088 -2.713 0.00 0.00 C+0 HETATM 97 C UNK 0 5.883 0.087 -2.319 0.00 0.00 C+0 HETATM 98 O UNK 0 4.916 -0.149 -1.353 0.00 0.00 O+0 HETATM 99 C UNK 0 5.993 1.527 -2.697 0.00 0.00 C+0 HETATM 100 C UNK 0 5.075 2.365 -1.857 0.00 0.00 C+0 HETATM 101 N UNK 0 3.906 1.905 -1.432 0.00 0.00 N+0 HETATM 102 C UNK 0 3.306 2.858 -0.712 0.00 0.00 C+0 HETATM 103 C UNK 0 4.159 3.940 -0.708 0.00 0.00 C+0 HETATM 104 O UNK 0 5.202 3.599 -1.404 0.00 0.00 O+0 HETATM 105 H UNK 0 2.504 2.180 2.362 0.00 0.00 H+0 HETATM 106 H UNK 0 0.775 2.000 2.050 0.00 0.00 H+0 HETATM 107 H UNK 0 1.406 3.422 3.027 0.00 0.00 H+0 HETATM 108 H UNK 0 1.943 1.603 0.285 0.00 0.00 H+0 HETATM 109 H UNK 0 1.251 2.934 -2.127 0.00 0.00 H+0 HETATM 110 H UNK 0 0.173 1.952 -1.010 0.00 0.00 H+0 HETATM 111 H UNK 0 0.460 4.788 -0.047 0.00 0.00 H+0 HETATM 112 H UNK 0 -1.414 5.256 -1.474 0.00 0.00 H+0 HETATM 113 H UNK 0 -2.600 3.087 -2.456 0.00 0.00 H+0 HETATM 114 H UNK 0 -2.352 1.214 -0.833 0.00 0.00 H+0 HETATM 115 H UNK 0 -3.452 3.203 0.959 0.00 0.00 H+0 HETATM 116 H UNK 0 -2.697 4.413 2.774 0.00 0.00 H+0 HETATM 117 H UNK 0 -2.334 5.248 1.176 0.00 0.00 H+0 HETATM 118 H UNK 0 -1.051 5.040 2.454 0.00 0.00 H+0 HETATM 119 H UNK 0 -1.751 0.764 1.632 0.00 0.00 H+0 HETATM 120 H UNK 0 -2.690 1.710 2.813 0.00 0.00 H+0 HETATM 121 H UNK 0 -3.897 -0.246 2.293 0.00 0.00 H+0 HETATM 122 H UNK 0 -3.990 -1.124 0.430 0.00 0.00 H+0 HETATM 123 H UNK 0 -5.859 0.746 2.284 0.00 0.00 H+0 HETATM 124 H UNK 0 -5.114 2.310 1.932 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.420 -0.942 -0.199 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.855 1.005 -1.222 0.00 0.00 H+0 HETATM 127 H UNK 0 -8.525 2.086 -0.746 0.00 0.00 H+0 HETATM 128 H UNK 0 -10.177 2.137 0.991 0.00 0.00 H+0 HETATM 129 H UNK 0 -9.263 2.907 3.011 0.00 0.00 H+0 HETATM 130 H UNK 0 -7.490 2.824 2.962 0.00 0.00 H+0 HETATM 131 H UNK 0 -8.293 3.640 1.617 0.00 0.00 H+0 HETATM 132 H UNK 0 -9.615 -0.872 1.432 0.00 0.00 H+0 HETATM 133 H UNK 0 -11.364 -0.412 3.232 0.00 0.00 H+0 HETATM 134 H UNK 0 -11.041 1.315 3.021 0.00 0.00 H+0 HETATM 135 H UNK 0 -9.727 0.151 3.580 0.00 0.00 H+0 HETATM 136 H UNK 0 -11.305 -0.535 -0.353 0.00 0.00 H+0 HETATM 137 H UNK 0 -11.956 -1.087 1.204 0.00 0.00 H+0 HETATM 138 H UNK 0 -12.092 1.882 0.407 0.00 0.00 H+0 HETATM 139 H UNK 0 -12.698 1.080 1.873 0.00 0.00 H+0 HETATM 140 H UNK 0 -14.366 2.560 -0.261 0.00 0.00 H+0 HETATM 141 H UNK 0 -16.094 2.367 1.632 0.00 0.00 H+0 HETATM 142 H UNK 0 -15.409 0.706 1.926 0.00 0.00 H+0 HETATM 143 H UNK 0 -14.380 2.215 2.044 0.00 0.00 H+0 HETATM 144 H UNK 0 -15.641 1.111 -1.862 0.00 0.00 H+0 HETATM 145 H UNK 0 -17.637 0.029 -1.257 0.00 0.00 H+0 HETATM 146 H UNK 0 -17.378 0.105 0.477 0.00 0.00 H+0 HETATM 147 H UNK 0 -15.794 -1.779 -1.451 0.00 0.00 H+0 HETATM 148 H UNK 0 -16.644 -1.692 1.432 0.00 0.00 H+0 HETATM 149 H UNK 0 -14.269 -3.347 -1.009 0.00 0.00 H+0 HETATM 150 H UNK 0 -14.794 -5.009 -0.516 0.00 0.00 H+0 HETATM 151 H UNK 0 -15.886 -3.989 -1.474 0.00 0.00 H+0 HETATM 152 H UNK 0 -16.157 -3.788 2.601 0.00 0.00 H+0 HETATM 153 H UNK 0 -16.125 3.197 -2.578 0.00 0.00 H+0 HETATM 154 H UNK 0 -17.637 2.143 -2.815 0.00 0.00 H+0 HETATM 155 H UNK 0 -17.705 3.716 -1.999 0.00 0.00 H+0 HETATM 156 H UNK 0 -9.576 -1.504 -1.767 0.00 0.00 H+0 HETATM 157 H UNK 0 -8.982 -1.581 -3.445 0.00 0.00 H+0 HETATM 158 H UNK 0 -9.845 -0.114 -2.932 0.00 0.00 H+0 HETATM 159 H UNK 0 -6.686 1.497 -2.789 0.00 0.00 H+0 HETATM 160 H UNK 0 -8.448 1.717 -2.678 0.00 0.00 H+0 HETATM 161 H UNK 0 -7.757 0.841 -4.025 0.00 0.00 H+0 HETATM 162 H UNK 0 -7.235 -2.309 -2.696 0.00 0.00 H+0 HETATM 163 H UNK 0 -6.106 -2.547 -0.969 0.00 0.00 H+0 HETATM 164 H UNK 0 -5.786 0.017 -3.854 0.00 0.00 H+0 HETATM 165 H UNK 0 -5.840 -1.692 -4.276 0.00 0.00 H+0 HETATM 166 H UNK 0 -1.143 -0.916 -2.495 0.00 0.00 H+0 HETATM 167 H UNK 0 -2.941 -3.653 -0.258 0.00 0.00 H+0 HETATM 168 H UNK 0 -2.040 -6.465 -1.902 0.00 0.00 H+0 HETATM 169 H UNK 0 -3.523 -5.614 -1.417 0.00 0.00 H+0 HETATM 170 H UNK 0 -2.281 -5.850 -0.181 0.00 0.00 H+0 HETATM 171 H UNK 0 -0.229 -2.442 -0.792 0.00 0.00 H+0 HETATM 172 H UNK 0 -1.405 -1.880 0.423 0.00 0.00 H+0 HETATM 173 H UNK 0 -0.022 -4.671 0.494 0.00 0.00 H+0 HETATM 174 H UNK 0 -0.954 -4.551 2.724 0.00 0.00 H+0 HETATM 175 H UNK 0 -1.213 -2.056 3.578 0.00 0.00 H+0 HETATM 176 H UNK 0 0.465 -0.571 2.742 0.00 0.00 H+0 HETATM 177 H UNK 0 1.773 -2.943 1.573 0.00 0.00 H+0 HETATM 178 H UNK 0 1.820 -4.840 2.999 0.00 0.00 H+0 HETATM 179 H UNK 0 3.570 -4.431 2.588 0.00 0.00 H+0 HETATM 180 H UNK 0 3.044 -4.628 4.255 0.00 0.00 H+0 HETATM 181 H UNK 0 2.344 -0.148 1.809 0.00 0.00 H+0 HETATM 182 H UNK 0 3.168 -1.406 0.856 0.00 0.00 H+0 HETATM 183 H UNK 0 4.207 -1.843 3.407 0.00 0.00 H+0 HETATM 184 H UNK 0 4.529 0.749 3.707 0.00 0.00 H+0 HETATM 185 H UNK 0 5.039 0.273 1.360 0.00 0.00 H+0 HETATM 186 H UNK 0 6.084 -0.198 2.706 0.00 0.00 H+0 HETATM 187 H UNK 0 7.012 0.450 0.006 0.00 0.00 H+0 HETATM 188 H UNK 0 8.894 -2.011 -0.072 0.00 0.00 H+0 HETATM 189 H UNK 0 8.554 -1.000 1.316 0.00 0.00 H+0 HETATM 190 H UNK 0 10.176 -0.256 -1.103 0.00 0.00 H+0 HETATM 191 H UNK 0 12.349 -2.180 0.568 0.00 0.00 H+0 HETATM 192 H UNK 0 10.865 -2.516 -0.296 0.00 0.00 H+0 HETATM 193 H UNK 0 12.017 -1.296 -0.959 0.00 0.00 H+0 HETATM 194 H UNK 0 8.590 1.573 -0.123 0.00 0.00 H+0 HETATM 195 H UNK 0 9.143 2.467 2.000 0.00 0.00 H+0 HETATM 196 H UNK 0 10.042 0.930 2.465 0.00 0.00 H+0 HETATM 197 H UNK 0 8.322 0.886 1.983 0.00 0.00 H+0 HETATM 198 H UNK 0 10.015 3.371 0.191 0.00 0.00 H+0 HETATM 199 H UNK 0 10.543 2.448 -1.203 0.00 0.00 H+0 HETATM 200 H UNK 0 12.045 2.585 1.491 0.00 0.00 H+0 HETATM 201 H UNK 0 12.321 3.441 -0.015 0.00 0.00 H+0 HETATM 202 H UNK 0 13.299 0.442 1.750 0.00 0.00 H+0 HETATM 203 H UNK 0 15.541 1.700 2.052 0.00 0.00 H+0 HETATM 204 H UNK 0 14.809 2.910 0.874 0.00 0.00 H+0 HETATM 205 H UNK 0 13.994 2.477 2.473 0.00 0.00 H+0 HETATM 206 H UNK 0 14.319 -0.919 0.062 0.00 0.00 H+0 HETATM 207 H UNK 0 15.225 0.751 -1.544 0.00 0.00 H+0 HETATM 208 H UNK 0 16.358 1.408 -0.312 0.00 0.00 H+0 HETATM 209 H UNK 0 16.375 -1.467 -1.497 0.00 0.00 H+0 HETATM 210 H UNK 0 18.357 0.529 -0.397 0.00 0.00 H+0 HETATM 211 H UNK 0 21.058 -0.844 -1.591 0.00 0.00 H+0 HETATM 212 H UNK 0 19.891 -0.016 -2.655 0.00 0.00 H+0 HETATM 213 H UNK 0 20.130 -1.775 -2.878 0.00 0.00 H+0 HETATM 214 H UNK 0 19.834 -3.354 -0.908 0.00 0.00 H+0 HETATM 215 H UNK 0 15.959 -2.125 2.667 0.00 0.00 H+0 HETATM 216 H UNK 0 14.284 -1.932 2.085 0.00 0.00 H+0 HETATM 217 H UNK 0 15.628 -2.456 0.942 0.00 0.00 H+0 HETATM 218 H UNK 0 6.064 -2.343 -2.183 0.00 0.00 H+0 HETATM 219 H UNK 0 7.769 -2.662 -1.777 0.00 0.00 H+0 HETATM 220 H UNK 0 7.248 -2.049 -3.455 0.00 0.00 H+0 HETATM 221 H UNK 0 9.046 -0.630 -3.091 0.00 0.00 H+0 HETATM 222 H UNK 0 8.737 1.015 -2.390 0.00 0.00 H+0 HETATM 223 H UNK 0 7.763 0.384 -3.700 0.00 0.00 H+0 HETATM 224 H UNK 0 5.572 -0.485 -3.216 0.00 0.00 H+0 HETATM 225 H UNK 0 4.269 -0.857 -1.585 0.00 0.00 H+0 HETATM 226 H UNK 0 5.609 1.675 -3.748 0.00 0.00 H+0 HETATM 227 H UNK 0 7.008 1.949 -2.713 0.00 0.00 H+0 HETATM 228 H UNK 0 3.941 4.877 -0.196 0.00 0.00 H+0 CONECT 1 2 105 106 107 CONECT 2 1 3 CONECT 3 2 4 102 108 CONECT 4 3 5 109 110 CONECT 5 4 6 111 CONECT 6 5 7 112 CONECT 7 6 8 113 CONECT 8 7 9 114 CONECT 9 8 10 12 115 CONECT 10 9 11 CONECT 11 10 116 117 118 CONECT 12 9 13 119 120 CONECT 13 12 14 15 121 CONECT 14 13 122 CONECT 15 13 16 123 124 CONECT 16 15 17 18 CONECT 17 16 CONECT 18 16 19 CONECT 19 18 20 42 125 CONECT 20 19 21 126 127 CONECT 21 20 22 24 128 CONECT 22 21 23 CONECT 23 22 129 130 131 CONECT 24 21 25 26 132 CONECT 25 24 133 134 135 CONECT 26 24 27 136 137 CONECT 27 26 28 138 139 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 140 CONECT 31 30 141 142 143 CONECT 32 30 33 40 144 CONECT 33 32 34 145 146 CONECT 34 33 35 147 CONECT 35 34 36 148 CONECT 36 35 37 38 CONECT 37 36 149 150 151 CONECT 38 36 39 152 CONECT 39 38 CONECT 40 32 41 CONECT 41 40 153 154 155 CONECT 42 19 43 44 45 CONECT 43 42 156 157 158 CONECT 44 42 159 160 161 CONECT 45 42 46 47 162 CONECT 46 45 163 CONECT 47 45 48 164 165 CONECT 48 47 49 52 CONECT 49 48 50 CONECT 50 49 51 53 CONECT 51 50 52 166 CONECT 52 51 48 CONECT 53 50 54 56 167 CONECT 54 53 55 CONECT 55 54 168 169 170 CONECT 56 53 57 171 172 CONECT 57 56 58 173 CONECT 58 57 59 174 CONECT 59 58 60 175 CONECT 60 59 61 176 CONECT 61 60 62 64 177 CONECT 62 61 63 CONECT 63 62 178 179 180 CONECT 64 61 65 181 182 CONECT 65 64 66 67 183 CONECT 66 65 184 CONECT 67 65 68 185 186 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 CONECT 71 70 72 94 187 CONECT 72 71 73 188 189 CONECT 73 72 74 76 190 CONECT 74 73 75 CONECT 75 74 191 192 193 CONECT 76 73 77 78 194 CONECT 77 76 195 196 197 CONECT 78 76 79 198 199 CONECT 79 78 80 200 201 CONECT 80 79 81 82 CONECT 81 80 CONECT 82 80 83 84 202 CONECT 83 82 203 204 205 CONECT 84 82 85 92 206 CONECT 85 84 86 207 208 CONECT 86 85 87 209 CONECT 87 86 88 210 CONECT 88 87 89 90 CONECT 89 88 211 212 213 CONECT 90 88 91 214 CONECT 91 90 CONECT 92 84 93 CONECT 93 92 215 216 217 CONECT 94 71 95 96 97 CONECT 95 94 218 219 220 CONECT 96 94 221 222 223 CONECT 97 94 98 99 224 CONECT 98 97 225 CONECT 99 97 100 226 227 CONECT 100 99 101 104 CONECT 101 100 102 CONECT 102 101 103 3 CONECT 103 102 104 228 CONECT 104 103 100 CONECT 105 1 CONECT 106 1 CONECT 107 1 CONECT 108 3 CONECT 109 4 CONECT 110 4 CONECT 111 5 CONECT 112 6 CONECT 113 7 CONECT 114 8 CONECT 115 9 CONECT 116 11 CONECT 117 11 CONECT 118 11 CONECT 119 12 CONECT 120 12 CONECT 121 13 CONECT 122 14 CONECT 123 15 CONECT 124 15 CONECT 125 19 CONECT 126 20 CONECT 127 20 CONECT 128 21 CONECT 129 23 CONECT 130 23 CONECT 131 23 CONECT 132 24 CONECT 133 25 CONECT 134 25 CONECT 135 25 CONECT 136 26 CONECT 137 26 CONECT 138 27 CONECT 139 27 CONECT 140 30 CONECT 141 31 CONECT 142 31 CONECT 143 31 CONECT 144 32 CONECT 145 33 CONECT 146 33 CONECT 147 34 CONECT 148 35 CONECT 149 37 CONECT 150 37 CONECT 151 37 CONECT 152 38 CONECT 153 41 CONECT 154 41 CONECT 155 41 CONECT 156 43 CONECT 157 43 CONECT 158 43 CONECT 159 44 CONECT 160 44 CONECT 161 44 CONECT 162 45 CONECT 163 46 CONECT 164 47 CONECT 165 47 CONECT 166 51 CONECT 167 53 CONECT 168 55 CONECT 169 55 CONECT 170 55 CONECT 171 56 CONECT 172 56 CONECT 173 57 CONECT 174 58 CONECT 175 59 CONECT 176 60 CONECT 177 61 CONECT 178 63 CONECT 179 63 CONECT 180 63 CONECT 181 64 CONECT 182 64 CONECT 183 65 CONECT 184 66 CONECT 185 67 CONECT 186 67 CONECT 187 71 CONECT 188 72 CONECT 189 72 CONECT 190 73 CONECT 191 75 CONECT 192 75 CONECT 193 75 CONECT 194 76 CONECT 195 77 CONECT 196 77 CONECT 197 77 CONECT 198 78 CONECT 199 78 CONECT 200 79 CONECT 201 79 CONECT 202 82 CONECT 203 83 CONECT 204 83 CONECT 205 83 CONECT 206 84 CONECT 207 85 CONECT 208 85 CONECT 209 86 CONECT 210 87 CONECT 211 89 CONECT 212 89 CONECT 213 89 CONECT 214 90 CONECT 215 93 CONECT 216 93 CONECT 217 93 CONECT 218 95 CONECT 219 95 CONECT 220 95 CONECT 221 96 CONECT 222 96 CONECT 223 96 CONECT 224 97 CONECT 225 98 CONECT 226 99 CONECT 227 99 CONECT 228 103 MASTER 0 0 0 0 0 0 0 0 228 0 460 0 END SMILES for NP0022991 (Rhizopodin)[H]O[C@]1([H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])C2=NC(=C([H])O2)[C@@]([H])(OC([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])C([H])([H])[C@]([H])(O[H])C([H])([H])C(=O)O[C@@]([H])(C([H])([H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C2=NC(=C([H])O2)[C@@]([H])(OC([H])([H])[H])C([H])([H])\C([H])=C(\[H])/C(/[H])=C([H])\[C@]([H])(OC([H])([H])[H])C1([H])[H] INCHI for NP0022991 (Rhizopodin)InChI=1S/C78H124N4O22/c1-51(33-35-61(87)53(3)63(95-13)31-25-37-81(9)49-83)67(99-17)43-71-77(5,6)69(89)45-73-79-59(47-101-73)65(97-15)29-23-20-22-28-58(94-12)40-56(86)42-76(92)104-72(44-68(100-18)52(2)34-36-62(88)54(4)64(96-14)32-26-38-82(10)50-84)78(7,8)70(90)46-74-80-60(48-102-74)66(98-16)30-24-19-21-27-57(93-11)39-55(85)41-75(91)103-71/h19-28,37-38,47-58,63-72,85-86,89-90H,29-36,39-46H2,1-18H3/b23-20-,24-19-,27-21-,28-22-,37-25+,38-26+/t51-,52-,53-,54-,55-,56-,57-,58-,63+,64+,65-,66-,67-,68-,69-,70+,71-,72-/m0/s1 3D Structure for NP0022991 (Rhizopodin) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C78H124N4O22 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1469.8560 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1468.87072 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | N-[(1E,4R,5R,9S,10S)-11-[(3R,5S,9S,11R,12Z,14Z,17S,23S,25S,29S,31R,32Z,34Z,37S)-25-[(2S,3S,7R,8R,10E)-2,8-dimethoxy-3,7-dimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.1^{18,21}]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | N-[(1E,4R,5R,9S,10S)-11-[(3R,5S,9S,11R,12Z,14Z,17S,23S,25S,29S,31R,32Z,34Z,37S)-25-[(2S,3S,7R,8R,10E)-2,8-dimethoxy-3,7-dimethyl-11-(N-methylformamido)-6-oxoundec-10-en-1-yl]-3,9,23,29-tetrahydroxy-11,17,31,37-tetramethoxy-4,4,24,24-tetramethyl-7,27-dioxo-6,20,26,40-tetraoxa-41,42-diazatricyclo[36.2.1.1^{18,21}]dotetraconta-1(41),12,14,18,21(42),32,34,38-octaen-5-yl]-4,10-dimethoxy-5,9-dimethyl-6-oxoundec-1-en-1-yl]-N-methylformamide | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CO[C@@H](C[C@@H]1OC(=O)C[C@@H](O)C[C@@H](OC)C=CC=CC[C@H](OC)C2=COC(CC(O)C(C)(C)[C@H](C[C@H](OC)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC)OC(=O)C[C@@H](O)C[C@@H](OC)C=CC=CC[C@H](OC)C3=COC(CC(O)C1(C)C)=N3)=N2)[C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=C\N(C)C=O)OC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C78H124N4O22/c1-51(33-35-61(87)53(3)63(95-13)31-25-37-81(9)49-83)67(99-17)43-71-77(5,6)69(89)45-73-79-59(47-101-73)65(97-15)29-23-20-22-28-58(94-12)40-56(86)42-76(92)104-72(44-68(100-18)52(2)34-36-62(88)54(4)64(96-14)32-26-38-82(10)50-84)78(7,8)70(90)46-74-80-60(48-102-74)66(98-16)30-24-19-21-27-57(93-11)39-55(85)41-75(91)103-71/h19-28,37-38,47-58,63-72,85-86,89-90H,29-36,39-46H2,1-18H3/b23-20-,24-19-,27-21-,28-22-,37-25+,38-26+/t51-,52-,53-,54-,55-,56-,57-,58-,63+,64+,65-,66-,67-,68-,69?,70?,71-,72-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | MWDPPGCTEBRUNT-IKSDEXEQSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Chemical Taxonomy | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Classification | Not classified | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Physical Properties | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| State | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Properties |
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| Predicted Properties |
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| External Links | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| External Links | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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