Showing NP-Card for Piricyclamide 7005E2 (NP0011056)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2021-01-05 20:52:04 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 17:07:50 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0011056 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Piricyclamide 7005E2 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Piricyclamide 7005E2 is found in Microcystis. Based on a literature review very few articles have been published on Piricyclamide 7005E2. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0011056 (Piricyclamide 7005E2)
Mrv1652307012121363D
221225 0 0 0 0 999 V2000
-11.4964 1.4820 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
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43149 1 1 0 0 0
44150 1 0 0 0 0
44151 1 0 0 0 0
45152 1 0 0 0 0
45153 1 0 0 0 0
46154 1 0 0 0 0
46155 1 0 0 0 0
47156 1 0 0 0 0
47157 1 0 0 0 0
48158 1 0 0 0 0
48159 1 0 0 0 0
49160 1 0 0 0 0
52161 1 1 0 0 0
53162 1 0 0 0 0
53163 1 0 0 0 0
54164 1 0 0 0 0
54165 1 0 0 0 0
55166 1 0 0 0 0
55167 1 0 0 0 0
59168 1 1 0 0 0
60169 1 0 0 0 0
60170 1 0 0 0 0
61171 1 0 0 0 0
61172 1 0 0 0 0
62173 1 0 0 0 0
62174 1 0 0 0 0
65175 1 0 0 0 0
65176 1 0 0 0 0
66177 1 0 0 0 0
66178 1 0 0 0 0
67179 1 0 0 0 0
70180 1 1 0 0 0
71181 1 6 0 0 0
72182 1 0 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
73185 1 0 0 0 0
74186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
78189 1 0 0 0 0
81190 1 1 0 0 0
82191 1 0 0 0 0
82192 1 0 0 0 0
85193 1 0 0 0 0
86194 1 0 0 0 0
89195 1 1 0 0 0
90196 1 0 0 0 0
90197 1 0 0 0 0
90198 1 0 0 0 0
91199 1 0 0 0 0
94200 1 1 0 0 0
95201 1 0 0 0 0
95202 1 0 0 0 0
96203 1 1 0 0 0
97204 1 0 0 0 0
97205 1 0 0 0 0
97206 1 0 0 0 0
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98208 1 0 0 0 0
98209 1 0 0 0 0
99210 1 0 0 0 0
102211 1 1 0 0 0
103212 1 0 0 0 0
103213 1 0 0 0 0
104214 1 6 0 0 0
105215 1 0 0 0 0
105216 1 0 0 0 0
105217 1 0 0 0 0
106218 1 0 0 0 0
106219 1 0 0 0 0
106220 1 0 0 0 0
107221 1 0 0 0 0
M END
3D MOL for NP0011056 (Piricyclamide 7005E2)
RDKit 3D
221225 0 0 0 0 0 0 0 0999 V2000
-11.4964 1.4820 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
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85193 1 0
86194 1 0
89195 1 1
90196 1 0
90197 1 0
90198 1 0
91199 1 0
94200 1 1
95201 1 0
95202 1 0
96203 1 1
97204 1 0
97205 1 0
97206 1 0
98207 1 0
98208 1 0
98209 1 0
99210 1 0
102211 1 1
103212 1 0
103213 1 0
104214 1 6
105215 1 0
105216 1 0
105217 1 0
106218 1 0
106219 1 0
106220 1 0
107221 1 0
M END
3D SDF for NP0011056 (Piricyclamide 7005E2)
Mrv1652307012121363D
221225 0 0 0 0 999 V2000
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72182 1 0 0 0 0
72183 1 0 0 0 0
72184 1 0 0 0 0
73185 1 0 0 0 0
74186 1 0 0 0 0
77187 1 0 0 0 0
77188 1 0 0 0 0
78189 1 0 0 0 0
81190 1 1 0 0 0
82191 1 0 0 0 0
82192 1 0 0 0 0
85193 1 0 0 0 0
86194 1 0 0 0 0
89195 1 1 0 0 0
90196 1 0 0 0 0
90197 1 0 0 0 0
90198 1 0 0 0 0
91199 1 0 0 0 0
94200 1 1 0 0 0
95201 1 0 0 0 0
95202 1 0 0 0 0
96203 1 1 0 0 0
97204 1 0 0 0 0
97205 1 0 0 0 0
97206 1 0 0 0 0
98207 1 0 0 0 0
98208 1 0 0 0 0
98209 1 0 0 0 0
99210 1 0 0 0 0
102211 1 1 0 0 0
103212 1 0 0 0 0
103213 1 0 0 0 0
104214 1 6 0 0 0
105215 1 0 0 0 0
105216 1 0 0 0 0
105217 1 0 0 0 0
106218 1 0 0 0 0
106219 1 0 0 0 0
106220 1 0 0 0 0
107221 1 0 0 0 0
M END
> <DATABASE_ID>
NP0011056
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C71H112N20O18/c1-10-37(6)56-67(106)87-47(29-36(4)5)63(102)84-46(28-35(2)3)61(100)79-38(7)58(97)83-50(32-55(95)96)59(98)78-34-54(94)88-57(40(9)92)68(107)82-45(21-15-25-76-71(74)75)70(109)91-27-17-23-52(91)65(104)81-44(20-13-14-24-72)60(99)85-49(31-53(73)93)62(101)80-39(8)69(108)90-26-16-22-51(90)66(105)86-48(64(103)89-56)30-41-33-77-43-19-12-11-18-42(41)43/h11-12,18-19,33,35-40,44-52,56-57,77,92H,10,13-17,20-32,34,72H2,1-9H3,(H2,73,93)(H,78,98)(H,79,100)(H,80,101)(H,81,104)(H,82,107)(H,83,97)(H,84,102)(H,85,99)(H,86,105)(H,87,106)(H,88,94)(H,89,103)(H,95,96)(H4,74,75,76)/t37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
> <INCHI_KEY>
PNRKJHCHLDBNFZ-UOFFNAEQSA-N
> <FORMULA>
C71H112N20O18
> <MOLECULAR_WEIGHT>
1533.799
> <EXACT_MASS>
1532.846346846
> <JCHEM_ACCEPTOR_COUNT>
22
> <JCHEM_ATOM_COUNT>
221
> <JCHEM_AVERAGE_POLARIZABILITY>
163.9003850457563
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
19
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,39S,45S)-9-(4-aminobutyl)-39-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-18-{3-[(diaminomethylidene)amino]propyl}-21-[(1R)-1-hydroxyethyl]-42-[(1H-indol-3-yl)methyl]-3,30-dimethyl-33,36-bis(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{12,16}]octatetracontan-27-yl]acetic acid
> <JCHEM_LOGP>
-7.868144733174878
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.085934629884932
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4977209220112395
> <JCHEM_PKA_STRONGEST_BASIC>
11.493476349602819
> <JCHEM_POLAR_SURFACE_AREA>
596.65
> <JCHEM_REFRACTIVITY>
389.9979
> <JCHEM_ROTATABLE_BOND_COUNT>
21
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,39S,45S)-9-(4-aminobutyl)-39-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-18-{3-[(diaminomethylidene)amino]propyl}-21-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-3,30-dimethyl-33,36-bis(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{12,16}]octatetracontan-27-yl]acetic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0011056 (Piricyclamide 7005E2)
RDKit 3D
221225 0 0 0 0 0 0 0 0999 V2000
-11.4964 1.4820 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0886 1.4448 -1.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
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-9.2867 2.2896 0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7270 0.9368 -0.4931 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2215 2.1072 -1.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
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-8.4292 6.7697 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2407 7.7798 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3410 8.0416 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
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-7.6988 6.0047 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.2556 6.6883 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5800 6.3100 -0.7111 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8034 6.1428 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7219 6.9297 -0.3624 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0674 5.1539 1.0434 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7823 5.6724 2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 6.2472 2.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7896 6.7914 3.2167 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7286 6.3198 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 3.8385 0.5896 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5743 3.0703 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 2.0173 1.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9352 3.2100 0.1198 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8516 3.9370 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1719 4.1650 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0714 5.0820 -1.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4185 5.2704 -1.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
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6.4571 1.8484 -0.1280 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 0.9957 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5385 -0.0663 1.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
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9.1348 2.4043 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5958 2.1264 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7848 0.6515 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4662 0.1527 0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2173 -0.9301 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
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8.4425 -2.1850 0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0
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13.7374 -3.5638 1.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
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14.8698 -3.4177 2.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
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7.3468 -6.1396 -1.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4836 -6.6866 0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6843 -3.9889 0.3000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4582 -4.6528 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -4.9723 1.2133 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7970 -5.0336 -1.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 -6.4504 -1.3287 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7739 -7.3311 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.1240 -8.5250 1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0639 -7.6834 2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
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-5.7641 -4.3791 -1.9063 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0999 -4.9231 0.3514 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9272 -6.1355 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 -6.4453 2.0891 C 0 0 2 0 0 0 0 0 0 0 0 0
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-6.7416 -5.3705 2.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5467 -3.6929 0.9594 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 -2.6062 0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
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-11.5180 0.8406 0.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.2602 1.0982 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
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-8.6530 7.4352 4.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2123 5.6519 3.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5353 3.3697 -1.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
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0.3246 4.8695 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1689 7.2501 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
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1.5714 6.6836 -1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 5.0058 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8003 4.8819 3.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1672 6.4863 2.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9445 6.2490 4.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 7.7649 3.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6061 3.3570 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5583 3.7753 0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.3080 3.1955 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9702 4.5913 -2.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6896 3.2026 -2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.5735 6.1086 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
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10.0208 5.9685 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2427 6.2862 -3.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4994 6.3909 -3.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2394 1.4796 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5772 0.9596 2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8249 3.2331 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
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11.2297 2.6721 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9475 2.5405 2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5871 0.4578 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0011056 (Piricyclamide 7005E2)HEADER PROTEIN 01-JUL-21 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 01-JUL-21 0 HETATM 1 C UNK 0 -11.496 1.482 -0.549 0.00 0.00 C+0 HETATM 2 C UNK 0 -10.089 1.445 -1.196 0.00 0.00 C+0 HETATM 3 C UNK 0 -9.149 1.170 -0.054 0.00 0.00 C+0 HETATM 4 C UNK 0 -9.287 2.290 0.963 0.00 0.00 C+0 HETATM 5 C UNK 0 -7.727 0.937 -0.493 0.00 0.00 C+0 HETATM 6 N UNK 0 -7.221 2.107 -1.188 0.00 0.00 N+0 HETATM 7 C UNK 0 -5.964 2.669 -1.204 0.00 0.00 C+0 HETATM 8 O UNK 0 -5.291 2.636 -2.323 0.00 0.00 O+0 HETATM 9 C UNK 0 -5.240 3.335 -0.088 0.00 0.00 C+0 HETATM 10 C UNK 0 -6.087 4.042 0.901 0.00 0.00 C+0 HETATM 11 C UNK 0 -6.984 5.085 0.367 0.00 0.00 C+0 HETATM 12 C UNK 0 -7.291 5.303 -0.952 0.00 0.00 C+0 HETATM 13 N UNK 0 -8.171 6.331 -1.034 0.00 0.00 N+0 HETATM 14 C UNK 0 -8.429 6.770 0.207 0.00 0.00 C+0 HETATM 15 C UNK 0 -9.241 7.780 0.723 0.00 0.00 C+0 HETATM 16 C UNK 0 -9.341 8.042 2.064 0.00 0.00 C+0 HETATM 17 C UNK 0 -8.605 7.269 2.937 0.00 0.00 C+0 HETATM 18 C UNK 0 -7.797 6.266 2.449 0.00 0.00 C+0 HETATM 19 C UNK 0 -7.699 6.005 1.086 0.00 0.00 C+0 HETATM 20 N UNK 0 -3.984 3.901 -0.452 0.00 0.00 N+0 HETATM 21 C UNK 0 -3.190 4.931 0.032 0.00 0.00 C+0 HETATM 22 O UNK 0 -2.174 4.634 0.805 0.00 0.00 O+0 HETATM 23 C UNK 0 -3.243 6.404 -0.149 0.00 0.00 C+0 HETATM 24 C UNK 0 -4.351 6.895 -1.012 0.00 0.00 C+0 HETATM 25 C UNK 0 -3.849 8.112 -1.740 0.00 0.00 C+0 HETATM 26 C UNK 0 -2.543 8.380 -1.028 0.00 0.00 C+0 HETATM 27 N UNK 0 -2.065 6.990 -0.758 0.00 0.00 N+0 HETATM 28 C UNK 0 -0.817 6.440 -1.038 0.00 0.00 C+0 HETATM 29 O UNK 0 -0.529 6.310 -2.295 0.00 0.00 O+0 HETATM 30 C UNK 0 0.261 5.973 -0.131 0.00 0.00 C+0 HETATM 31 C UNK 0 0.256 6.688 1.214 0.00 0.00 C+0 HETATM 32 N UNK 0 1.580 6.310 -0.711 0.00 0.00 N+0 HETATM 33 C UNK 0 2.803 6.143 -0.017 0.00 0.00 C+0 HETATM 34 O UNK 0 3.722 6.930 -0.362 0.00 0.00 O+0 HETATM 35 C UNK 0 3.067 5.154 1.043 0.00 0.00 C+0 HETATM 36 C UNK 0 3.782 5.672 2.238 0.00 0.00 C+0 HETATM 37 C UNK 0 5.109 6.247 2.064 0.00 0.00 C+0 HETATM 38 N UNK 0 5.790 6.791 3.217 0.00 0.00 N+0 HETATM 39 O UNK 0 5.729 6.320 1.000 0.00 0.00 O+0 HETATM 40 N UNK 0 3.430 3.838 0.590 0.00 0.00 N+0 HETATM 41 C UNK 0 4.574 3.070 0.713 0.00 0.00 C+0 HETATM 42 O UNK 0 4.503 2.017 1.480 0.00 0.00 O+0 HETATM 43 C UNK 0 5.935 3.210 0.120 0.00 0.00 C+0 HETATM 44 C UNK 0 5.852 3.937 -1.231 0.00 0.00 C+0 HETATM 45 C UNK 0 7.172 4.165 -1.878 0.00 0.00 C+0 HETATM 46 C UNK 0 8.071 5.082 -1.082 0.00 0.00 C+0 HETATM 47 C UNK 0 9.418 5.270 -1.725 0.00 0.00 C+0 HETATM 48 N UNK 0 9.342 5.844 -3.035 0.00 0.00 N+0 HETATM 49 N UNK 0 6.457 1.848 -0.128 0.00 0.00 N+0 HETATM 50 C UNK 0 7.151 0.996 0.733 0.00 0.00 C+0 HETATM 51 O UNK 0 6.539 -0.066 1.200 0.00 0.00 O+0 HETATM 52 C UNK 0 8.523 1.069 1.244 0.00 0.00 C+0 HETATM 53 C UNK 0 9.135 2.404 0.900 0.00 0.00 C+0 HETATM 54 C UNK 0 10.596 2.126 1.140 0.00 0.00 C+0 HETATM 55 C UNK 0 10.785 0.652 1.088 0.00 0.00 C+0 HETATM 56 N UNK 0 9.466 0.153 0.631 0.00 0.00 N+0 HETATM 57 C UNK 0 9.217 -0.930 -0.198 0.00 0.00 C+0 HETATM 58 O UNK 0 9.675 -0.931 -1.401 0.00 0.00 O+0 HETATM 59 C UNK 0 8.443 -2.185 0.125 0.00 0.00 C+0 HETATM 60 C UNK 0 9.424 -3.374 -0.033 0.00 0.00 C+0 HETATM 61 C UNK 0 10.593 -3.198 0.907 0.00 0.00 C+0 HETATM 62 C UNK 0 11.543 -4.363 0.734 0.00 0.00 C+0 HETATM 63 N UNK 0 12.692 -4.222 1.621 0.00 0.00 N+0 HETATM 64 C UNK 0 13.737 -3.564 1.218 0.00 0.00 C+0 HETATM 65 N UNK 0 13.725 -3.000 -0.082 0.00 0.00 N+0 HETATM 66 N UNK 0 14.870 -3.418 2.075 0.00 0.00 N+0 HETATM 67 N UNK 0 7.355 -2.301 -0.815 0.00 0.00 N+0 HETATM 68 C UNK 0 6.592 -3.438 -1.126 0.00 0.00 C+0 HETATM 69 O UNK 0 6.395 -3.670 -2.371 0.00 0.00 O+0 HETATM 70 C UNK 0 5.984 -4.404 -0.192 0.00 0.00 C+0 HETATM 71 C UNK 0 5.931 -5.753 -0.884 0.00 0.00 C+0 HETATM 72 C UNK 0 7.347 -6.140 -1.252 0.00 0.00 C+0 HETATM 73 O UNK 0 5.484 -6.687 0.030 0.00 0.00 O+0 HETATM 74 N UNK 0 4.684 -3.989 0.300 0.00 0.00 N+0 HETATM 75 C UNK 0 3.458 -4.653 0.143 0.00 0.00 C+0 HETATM 76 O UNK 0 2.825 -4.972 1.213 0.00 0.00 O+0 HETATM 77 C UNK 0 2.797 -5.034 -1.125 0.00 0.00 C+0 HETATM 78 N UNK 0 2.677 -6.450 -1.329 0.00 0.00 N+0 HETATM 79 C UNK 0 1.774 -7.331 -0.697 0.00 0.00 C+0 HETATM 80 O UNK 0 2.202 -8.431 -0.199 0.00 0.00 O+0 HETATM 81 C UNK 0 0.310 -7.070 -0.564 0.00 0.00 C+0 HETATM 82 C UNK 0 -0.382 -8.256 0.097 0.00 0.00 C+0 HETATM 83 C UNK 0 0.124 -8.525 1.449 0.00 0.00 C+0 HETATM 84 O UNK 0 -0.299 -9.505 2.073 0.00 0.00 O+0 HETATM 85 O UNK 0 1.064 -7.683 2.010 0.00 0.00 O+0 HETATM 86 N UNK 0 -0.290 -6.730 -1.819 0.00 0.00 N+0 HETATM 87 C UNK 0 -1.461 -6.020 -2.070 0.00 0.00 C+0 HETATM 88 O UNK 0 -1.407 -5.123 -2.994 0.00 0.00 O+0 HETATM 89 C UNK 0 -2.773 -6.174 -1.397 0.00 0.00 C+0 HETATM 90 C UNK 0 -3.394 -7.455 -1.989 0.00 0.00 C+0 HETATM 91 N UNK 0 -3.610 -5.034 -1.738 0.00 0.00 N+0 HETATM 92 C UNK 0 -4.877 -4.761 -1.114 0.00 0.00 C+0 HETATM 93 O UNK 0 -5.764 -4.379 -1.906 0.00 0.00 O+0 HETATM 94 C UNK 0 -5.100 -4.923 0.351 0.00 0.00 C+0 HETATM 95 C UNK 0 -5.927 -6.136 0.652 0.00 0.00 C+0 HETATM 96 C UNK 0 -6.135 -6.445 2.089 0.00 0.00 C+0 HETATM 97 C UNK 0 -6.997 -7.715 2.226 0.00 0.00 C+0 HETATM 98 C UNK 0 -6.742 -5.370 2.910 0.00 0.00 C+0 HETATM 99 N UNK 0 -5.547 -3.693 0.959 0.00 0.00 N+0 HETATM 100 C UNK 0 -6.261 -2.606 0.517 0.00 0.00 C+0 HETATM 101 O UNK 0 -5.579 -1.469 0.578 0.00 0.00 O+0 HETATM 102 C UNK 0 -7.606 -2.355 -0.016 0.00 0.00 C+0 HETATM 103 C UNK 0 -8.508 -3.519 -0.190 0.00 0.00 C+0 HETATM 104 C UNK 0 -9.875 -3.204 -0.750 0.00 0.00 C+0 HETATM 105 C UNK 0 -10.708 -2.291 0.067 0.00 0.00 C+0 HETATM 106 C UNK 0 -10.615 -4.519 -0.931 0.00 0.00 C+0 HETATM 107 N UNK 0 -7.515 -1.555 -1.247 0.00 0.00 N+0 HETATM 108 C UNK 0 -7.754 -0.219 -1.452 0.00 0.00 C+0 HETATM 109 O UNK 0 -8.056 0.170 -2.656 0.00 0.00 O+0 HETATM 110 H UNK 0 -11.518 0.841 0.360 0.00 0.00 H+0 HETATM 111 H UNK 0 -12.260 1.098 -1.250 0.00 0.00 H+0 HETATM 112 H UNK 0 -11.730 2.505 -0.203 0.00 0.00 H+0 HETATM 113 H UNK 0 -10.149 0.542 -1.865 0.00 0.00 H+0 HETATM 114 H UNK 0 -9.909 2.374 -1.738 0.00 0.00 H+0 HETATM 115 H UNK 0 -9.566 0.254 0.450 0.00 0.00 H+0 HETATM 116 H UNK 0 -8.650 2.056 1.815 0.00 0.00 H+0 HETATM 117 H UNK 0 -9.175 3.262 0.493 0.00 0.00 H+0 HETATM 118 H UNK 0 -10.344 2.235 1.325 0.00 0.00 H+0 HETATM 119 H UNK 0 -7.056 0.760 0.372 0.00 0.00 H+0 HETATM 120 H UNK 0 -7.959 2.580 -1.807 0.00 0.00 H+0 HETATM 121 H UNK 0 -4.936 2.362 0.528 0.00 0.00 H+0 HETATM 122 H UNK 0 -5.397 4.504 1.697 0.00 0.00 H+0 HETATM 123 H UNK 0 -6.703 3.356 1.523 0.00 0.00 H+0 HETATM 124 H UNK 0 -6.931 4.791 -1.855 0.00 0.00 H+0 HETATM 125 H UNK 0 -8.587 6.725 -1.901 0.00 0.00 H+0 HETATM 126 H UNK 0 -9.811 8.383 0.039 0.00 0.00 H+0 HETATM 127 H UNK 0 -9.980 8.835 2.465 0.00 0.00 H+0 HETATM 128 H UNK 0 -8.653 7.435 4.001 0.00 0.00 H+0 HETATM 129 H UNK 0 -7.212 5.652 3.135 0.00 0.00 H+0 HETATM 130 H UNK 0 -3.535 3.370 -1.292 0.00 0.00 H+0 HETATM 131 H UNK 0 -3.418 6.865 0.871 0.00 0.00 H+0 HETATM 132 H UNK 0 -5.231 7.199 -0.370 0.00 0.00 H+0 HETATM 133 H UNK 0 -4.697 6.190 -1.768 0.00 0.00 H+0 HETATM 134 H UNK 0 -4.559 8.956 -1.637 0.00 0.00 H+0 HETATM 135 H UNK 0 -3.660 7.918 -2.820 0.00 0.00 H+0 HETATM 136 H UNK 0 -1.925 8.937 -1.715 0.00 0.00 H+0 HETATM 137 H UNK 0 -2.757 8.830 -0.053 0.00 0.00 H+0 HETATM 138 H UNK 0 0.325 4.870 -0.035 0.00 0.00 H+0 HETATM 139 H UNK 0 1.169 7.250 1.424 0.00 0.00 H+0 HETATM 140 H UNK 0 -0.110 6.055 2.042 0.00 0.00 H+0 HETATM 141 H UNK 0 -0.545 7.482 1.106 0.00 0.00 H+0 HETATM 142 H UNK 0 1.571 6.684 -1.674 0.00 0.00 H+0 HETATM 143 H UNK 0 1.974 5.006 1.481 0.00 0.00 H+0 HETATM 144 H UNK 0 3.800 4.882 3.061 0.00 0.00 H+0 HETATM 145 H UNK 0 3.167 6.486 2.751 0.00 0.00 H+0 HETATM 146 H UNK 0 5.944 6.249 4.079 0.00 0.00 H+0 HETATM 147 H UNK 0 6.124 7.765 3.155 0.00 0.00 H+0 HETATM 148 H UNK 0 2.606 3.357 0.061 0.00 0.00 H+0 HETATM 149 H UNK 0 6.558 3.775 0.778 0.00 0.00 H+0 HETATM 150 H UNK 0 5.196 4.806 -1.208 0.00 0.00 H+0 HETATM 151 H UNK 0 5.308 3.196 -1.903 0.00 0.00 H+0 HETATM 152 H UNK 0 6.970 4.591 -2.900 0.00 0.00 H+0 HETATM 153 H UNK 0 7.690 3.203 -2.064 0.00 0.00 H+0 HETATM 154 H UNK 0 8.073 4.855 -0.027 0.00 0.00 H+0 HETATM 155 H UNK 0 7.574 6.109 -1.172 0.00 0.00 H+0 HETATM 156 H UNK 0 9.986 4.300 -1.779 0.00 0.00 H+0 HETATM 157 H UNK 0 10.021 5.968 -1.087 0.00 0.00 H+0 HETATM 158 H UNK 0 10.243 6.286 -3.335 0.00 0.00 H+0 HETATM 159 H UNK 0 8.499 6.391 -3.233 0.00 0.00 H+0 HETATM 160 H UNK 0 6.239 1.480 -1.094 0.00 0.00 H+0 HETATM 161 H UNK 0 8.577 0.960 2.340 0.00 0.00 H+0 HETATM 162 H UNK 0 8.825 3.233 1.527 0.00 0.00 H+0 HETATM 163 H UNK 0 9.049 2.558 -0.199 0.00 0.00 H+0 HETATM 164 H UNK 0 11.230 2.672 0.376 0.00 0.00 H+0 HETATM 165 H UNK 0 10.947 2.541 2.117 0.00 0.00 H+0 HETATM 166 H UNK 0 11.587 0.458 0.355 0.00 0.00 H+0 HETATM 167 H UNK 0 11.047 0.283 2.091 0.00 0.00 H+0 HETATM 168 H UNK 0 8.148 -2.250 1.178 0.00 0.00 H+0 HETATM 169 H UNK 0 8.933 -4.313 0.285 0.00 0.00 H+0 HETATM 170 H UNK 0 9.765 -3.372 -1.065 0.00 0.00 H+0 HETATM 171 H UNK 0 10.284 -3.173 1.963 0.00 0.00 H+0 HETATM 172 H UNK 0 11.172 -2.278 0.701 0.00 0.00 H+0 HETATM 173 H UNK 0 11.907 -4.434 -0.326 0.00 0.00 H+0 HETATM 174 H UNK 0 11.068 -5.338 0.957 0.00 0.00 H+0 HETATM 175 H UNK 0 13.692 -3.587 -0.933 0.00 0.00 H+0 HETATM 176 H UNK 0 13.750 -1.959 -0.183 0.00 0.00 H+0 HETATM 177 H UNK 0 15.840 -3.274 1.712 0.00 0.00 H+0 HETATM 178 H UNK 0 14.769 -3.453 3.114 0.00 0.00 H+0 HETATM 179 H UNK 0 7.100 -1.400 -1.343 0.00 0.00 H+0 HETATM 180 H UNK 0 6.611 -4.576 0.715 0.00 0.00 H+0 HETATM 181 H UNK 0 5.372 -5.710 -1.832 0.00 0.00 H+0 HETATM 182 H UNK 0 7.920 -5.285 -1.651 0.00 0.00 H+0 HETATM 183 H UNK 0 7.267 -6.918 -2.054 0.00 0.00 H+0 HETATM 184 H UNK 0 7.831 -6.622 -0.387 0.00 0.00 H+0 HETATM 185 H UNK 0 6.205 -7.279 0.364 0.00 0.00 H+0 HETATM 186 H UNK 0 4.711 -3.070 0.845 0.00 0.00 H+0 HETATM 187 H UNK 0 1.776 -4.537 -1.105 0.00 0.00 H+0 HETATM 188 H UNK 0 3.282 -4.567 -2.010 0.00 0.00 H+0 HETATM 189 H UNK 0 3.341 -6.897 -2.029 0.00 0.00 H+0 HETATM 190 H UNK 0 0.204 -6.223 0.132 0.00 0.00 H+0 HETATM 191 H UNK 0 -1.463 -8.237 0.011 0.00 0.00 H+0 HETATM 192 H UNK 0 -0.055 -9.146 -0.527 0.00 0.00 H+0 HETATM 193 H UNK 0 0.884 -7.078 2.794 0.00 0.00 H+0 HETATM 194 H UNK 0 0.245 -7.073 -2.683 0.00 0.00 H+0 HETATM 195 H UNK 0 -2.707 -6.230 -0.299 0.00 0.00 H+0 HETATM 196 H UNK 0 -3.787 -8.117 -1.211 0.00 0.00 H+0 HETATM 197 H UNK 0 -4.151 -7.157 -2.742 0.00 0.00 H+0 HETATM 198 H UNK 0 -2.627 -8.053 -2.541 0.00 0.00 H+0 HETATM 199 H UNK 0 -3.313 -4.335 -2.493 0.00 0.00 H+0 HETATM 200 H UNK 0 -4.074 -5.187 0.775 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.394 -7.030 0.199 0.00 0.00 H+0 HETATM 202 H UNK 0 -6.947 -6.078 0.195 0.00 0.00 H+0 HETATM 203 H UNK 0 -5.121 -6.672 2.574 0.00 0.00 H+0 HETATM 204 H UNK 0 -6.654 -8.235 3.121 0.00 0.00 H+0 HETATM 205 H UNK 0 -8.031 -7.353 2.398 0.00 0.00 H+0 HETATM 206 H UNK 0 -6.915 -8.283 1.297 0.00 0.00 H+0 HETATM 207 H UNK 0 -6.047 -4.974 3.698 0.00 0.00 H+0 HETATM 208 H UNK 0 -7.579 -5.815 3.564 0.00 0.00 H+0 HETATM 209 H UNK 0 -7.247 -4.556 2.388 0.00 0.00 H+0 HETATM 210 H UNK 0 -5.197 -3.623 1.995 0.00 0.00 H+0 HETATM 211 H UNK 0 -8.174 -1.648 0.679 0.00 0.00 H+0 HETATM 212 H UNK 0 -8.096 -4.304 -0.807 0.00 0.00 H+0 HETATM 213 H UNK 0 -8.715 -3.975 0.816 0.00 0.00 H+0 HETATM 214 H UNK 0 -9.682 -2.798 -1.785 0.00 0.00 H+0 HETATM 215 H UNK 0 -10.999 -1.378 -0.535 0.00 0.00 H+0 HETATM 216 H UNK 0 -10.160 -1.990 0.985 0.00 0.00 H+0 HETATM 217 H UNK 0 -11.628 -2.800 0.425 0.00 0.00 H+0 HETATM 218 H UNK 0 -11.007 -4.872 0.065 0.00 0.00 H+0 HETATM 219 H UNK 0 -9.933 -5.312 -1.299 0.00 0.00 H+0 HETATM 220 H UNK 0 -11.432 -4.425 -1.673 0.00 0.00 H+0 HETATM 221 H UNK 0 -7.215 -2.116 -2.121 0.00 0.00 H+0 CONECT 1 2 110 111 112 CONECT 2 1 3 113 114 CONECT 3 2 4 5 115 CONECT 4 3 116 117 118 CONECT 5 3 6 108 119 CONECT 6 5 7 120 CONECT 7 6 8 9 CONECT 8 7 CONECT 9 7 10 20 121 CONECT 10 9 11 122 123 CONECT 11 10 12 19 CONECT 12 11 13 124 CONECT 13 12 14 125 CONECT 14 13 15 19 CONECT 15 14 16 126 CONECT 16 15 17 127 CONECT 17 16 18 128 CONECT 18 17 19 129 CONECT 19 18 11 14 CONECT 20 9 21 130 CONECT 21 20 22 23 CONECT 22 21 CONECT 23 21 24 27 131 CONECT 24 23 25 132 133 CONECT 25 24 26 134 135 CONECT 26 25 27 136 137 CONECT 27 26 28 23 CONECT 28 27 29 30 CONECT 29 28 CONECT 30 28 31 32 138 CONECT 31 30 139 140 141 CONECT 32 30 33 142 CONECT 33 32 34 35 CONECT 34 33 CONECT 35 33 36 40 143 CONECT 36 35 37 144 145 CONECT 37 36 38 39 CONECT 38 37 146 147 CONECT 39 37 CONECT 40 35 41 148 CONECT 41 40 42 43 CONECT 42 41 CONECT 43 41 44 49 149 CONECT 44 43 45 150 151 CONECT 45 44 46 152 153 CONECT 46 45 47 154 155 CONECT 47 46 48 156 157 CONECT 48 47 158 159 CONECT 49 43 50 160 CONECT 50 49 51 52 CONECT 51 50 CONECT 52 50 53 56 161 CONECT 53 52 54 162 163 CONECT 54 53 55 164 165 CONECT 55 54 56 166 167 CONECT 56 55 57 52 CONECT 57 56 58 59 CONECT 58 57 CONECT 59 57 60 67 168 CONECT 60 59 61 169 170 CONECT 61 60 62 171 172 CONECT 62 61 63 173 174 CONECT 63 62 64 CONECT 64 63 65 66 CONECT 65 64 175 176 CONECT 66 64 177 178 CONECT 67 59 68 179 CONECT 68 67 69 70 CONECT 69 68 CONECT 70 68 71 74 180 CONECT 71 70 72 73 181 CONECT 72 71 182 183 184 CONECT 73 71 185 CONECT 74 70 75 186 CONECT 75 74 76 77 CONECT 76 75 CONECT 77 75 78 187 188 CONECT 78 77 79 189 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 86 190 CONECT 82 81 83 191 192 CONECT 83 82 84 85 CONECT 84 83 CONECT 85 83 193 CONECT 86 81 87 194 CONECT 87 86 88 89 CONECT 88 87 CONECT 89 87 90 91 195 CONECT 90 89 196 197 198 CONECT 91 89 92 199 CONECT 92 91 93 94 CONECT 93 92 CONECT 94 92 95 99 200 CONECT 95 94 96 201 202 CONECT 96 95 97 98 203 CONECT 97 96 204 205 206 CONECT 98 96 207 208 209 CONECT 99 94 100 210 CONECT 100 99 101 102 CONECT 101 100 CONECT 102 100 103 107 211 CONECT 103 102 104 212 213 CONECT 104 103 105 106 214 CONECT 105 104 215 216 217 CONECT 106 104 218 219 220 CONECT 107 102 108 221 CONECT 108 107 109 5 CONECT 109 108 CONECT 110 1 CONECT 111 1 CONECT 112 1 CONECT 113 2 CONECT 114 2 CONECT 115 3 CONECT 116 4 CONECT 117 4 CONECT 118 4 CONECT 119 5 CONECT 120 6 CONECT 121 9 CONECT 122 10 CONECT 123 10 CONECT 124 12 CONECT 125 13 CONECT 126 15 CONECT 127 16 CONECT 128 17 CONECT 129 18 CONECT 130 20 CONECT 131 23 CONECT 132 24 CONECT 133 24 CONECT 134 25 CONECT 135 25 CONECT 136 26 CONECT 137 26 CONECT 138 30 CONECT 139 31 CONECT 140 31 CONECT 141 31 CONECT 142 32 CONECT 143 35 CONECT 144 36 CONECT 145 36 CONECT 146 38 CONECT 147 38 CONECT 148 40 CONECT 149 43 CONECT 150 44 CONECT 151 44 CONECT 152 45 CONECT 153 45 CONECT 154 46 CONECT 155 46 CONECT 156 47 CONECT 157 47 CONECT 158 48 CONECT 159 48 CONECT 160 49 CONECT 161 52 CONECT 162 53 CONECT 163 53 CONECT 164 54 CONECT 165 54 CONECT 166 55 CONECT 167 55 CONECT 168 59 CONECT 169 60 CONECT 170 60 CONECT 171 61 CONECT 172 61 CONECT 173 62 CONECT 174 62 CONECT 175 65 CONECT 176 65 CONECT 177 66 CONECT 178 66 CONECT 179 67 CONECT 180 70 CONECT 181 71 CONECT 182 72 CONECT 183 72 CONECT 184 72 CONECT 185 73 CONECT 186 74 CONECT 187 77 CONECT 188 77 CONECT 189 78 CONECT 190 81 CONECT 191 82 CONECT 192 82 CONECT 193 85 CONECT 194 86 CONECT 195 89 CONECT 196 90 CONECT 197 90 CONECT 198 90 CONECT 199 91 CONECT 200 94 CONECT 201 95 CONECT 202 95 CONECT 203 96 CONECT 204 97 CONECT 205 97 CONECT 206 97 CONECT 207 98 CONECT 208 98 CONECT 209 98 CONECT 210 99 CONECT 211 102 CONECT 212 103 CONECT 213 103 CONECT 214 104 CONECT 215 105 CONECT 216 105 CONECT 217 105 CONECT 218 106 CONECT 219 106 CONECT 220 106 CONECT 221 107 MASTER 0 0 0 0 0 0 0 0 221 0 450 0 END SMILES for NP0011056 (Piricyclamide 7005E2)[H]OC(=O)C([H])([H])[C@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C1=O)[C@]([H])(O[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N=C(N([H])[H])N([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C(=O)N([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0011056 (Piricyclamide 7005E2)InChI=1S/C71H112N20O18/c1-10-37(6)56-67(106)87-47(29-36(4)5)63(102)84-46(28-35(2)3)61(100)79-38(7)58(97)83-50(32-55(95)96)59(98)78-34-54(94)88-57(40(9)92)68(107)82-45(21-15-25-76-71(74)75)70(109)91-27-17-23-52(91)65(104)81-44(20-13-14-24-72)60(99)85-49(31-53(73)93)62(101)80-39(8)69(108)90-26-16-22-51(90)66(105)86-48(64(103)89-56)30-41-33-77-43-19-12-11-18-42(41)43/h11-12,18-19,33,35-40,44-52,56-57,77,92H,10,13-17,20-32,34,72H2,1-9H3,(H2,73,93)(H,78,98)(H,79,100)(H,80,101)(H,81,104)(H,82,107)(H,83,97)(H,84,102)(H,85,99)(H,86,105)(H,87,106)(H,88,94)(H,89,103)(H,95,96)(H4,74,75,76)/t37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1 3D Structure for NP0011056 (Piricyclamide 7005E2) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C71H112N20O18 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1533.7990 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1532.84635 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 2-[(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,39S,45S)-9-(4-aminobutyl)-39-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-18-{3-[(diaminomethylidene)amino]propyl}-21-[(1R)-1-hydroxyethyl]-42-[(1H-indol-3-yl)methyl]-3,30-dimethyl-33,36-bis(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{12,16}]octatetracontan-27-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | [(3S,6S,9S,12S,18S,21S,27S,30S,33S,36S,39S,45S)-9-(4-aminobutyl)-39-[(2S)-butan-2-yl]-6-(carbamoylmethyl)-18-{3-[(diaminomethylidene)amino]propyl}-21-[(1R)-1-hydroxyethyl]-42-(1H-indol-3-ylmethyl)-3,30-dimethyl-33,36-bis(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,4,7,10,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{12,16}]octatetracontan-27-yl]acetic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C71H112N20O18/c1-10-37(6)56-67(106)87-47(29-36(4)5)63(102)84-46(28-35(2)3)61(100)79-38(7)58(97)83-50(32-55(95)96)59(98)78-34-54(94)88-57(40(9)92)68(107)82-45(21-15-25-76-71(74)75)70(109)91-27-17-23-52(91)65(104)81-44(20-13-14-24-72)60(99)85-49(31-53(73)93)62(101)80-39(8)69(108)90-26-16-22-51(90)66(105)86-48(64(103)89-56)30-41-33-77-43-19-12-11-18-42(41)43/h11-12,18-19,33,35-40,44-52,56-57,77,92H,10,13-17,20-32,34,72H2,1-9H3,(H2,73,93)(H,78,98)(H,79,100)(H,80,101)(H,81,104)(H,82,107)(H,83,97)(H,84,102)(H,85,99)(H,86,105)(H,87,106)(H,88,94)(H,89,103)(H,95,96)(H4,74,75,76)/t37-,38-,39-,40+,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | PNRKJHCHLDBNFZ-UOFFNAEQSA-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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| NPAtlas ID | NPA028867 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 146684882 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
