Showing NP-Card for Malevamide B (NP0003241)
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 00:32:15 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:45:53 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0003241 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Malevamide B | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Malevamide B is found in Symploca and Symplocos laeteviridis. It was first documented in 2000 (PMID: 10785414). Based on a literature review very few articles have been published on malevamide B. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0003241 (Malevamide B)
Mrv1652307012117073D
226230 0 0 0 0 999 V2000
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29132 1 0 0 0 0
29133 1 0 0 0 0
29134 1 0 0 0 0
30135 1 0 0 0 0
30136 1 0 0 0 0
30137 1 0 0 0 0
32138 1 0 0 0 0
32139 1 0 0 0 0
32140 1 0 0 0 0
35141 1 6 0 0 0
36142 1 0 0 0 0
36143 1 0 0 0 0
37144 1 0 0 0 0
37145 1 0 0 0 0
38146 1 0 0 0 0
38147 1 0 0 0 0
42148 1 6 0 0 0
43149 1 6 0 0 0
44150 1 0 0 0 0
44151 1 0 0 0 0
44152 1 0 0 0 0
45153 1 0 0 0 0
45154 1 0 0 0 0
46155 1 0 0 0 0
46156 1 0 0 0 0
46157 1 0 0 0 0
47158 1 0 0 0 0
50159 1 6 0 0 0
51160 1 6 0 0 0
52161 1 0 0 0 0
52162 1 0 0 0 0
52163 1 0 0 0 0
53164 1 0 0 0 0
53165 1 0 0 0 0
53166 1 0 0 0 0
55167 1 0 0 0 0
55168 1 0 0 0 0
55169 1 0 0 0 0
58170 1 6 0 0 0
59171 1 0 0 0 0
59172 1 0 0 0 0
60173 1 0 0 0 0
60174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
65177 1 6 0 0 0
66178 1 6 0 0 0
67179 1 0 0 0 0
67180 1 0 0 0 0
67181 1 0 0 0 0
68182 1 0 0 0 0
68183 1 0 0 0 0
68184 1 0 0 0 0
70185 1 0 0 0 0
70186 1 0 0 0 0
70187 1 0 0 0 0
73188 1 6 0 0 0
74189 1 6 0 0 0
75190 1 0 0 0 0
75191 1 0 0 0 0
75192 1 0 0 0 0
76193 1 0 0 0 0
76194 1 0 0 0 0
76195 1 0 0 0 0
78196 1 0 0 0 0
78197 1 0 0 0 0
78198 1 0 0 0 0
81199 1 1 0 0 0
82200 1 1 0 0 0
83201 1 0 0 0 0
83202 1 0 0 0 0
83203 1 0 0 0 0
84204 1 0 0 0 0
84205 1 0 0 0 0
84206 1 0 0 0 0
85207 1 0 0 0 0
88208 1 6 0 0 0
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89210 1 0 0 0 0
89211 1 0 0 0 0
91212 1 0 0 0 0
91213 1 0 0 0 0
91214 1 0 0 0 0
94215 1 1 0 0 0
95216 1 1 0 0 0
96217 1 0 0 0 0
96218 1 0 0 0 0
96219 1 0 0 0 0
97220 1 0 0 0 0
97221 1 0 0 0 0
97222 1 0 0 0 0
101223 1 6 0 0 0
102224 1 0 0 0 0
102225 1 0 0 0 0
102226 1 0 0 0 0
M END
3D MOL for NP0003241 (Malevamide B)
RDKit 3D
226230 0 0 0 0 0 0 0 0999 V2000
7.9518 -6.3459 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2818 6.3810 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
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30135 1 0
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32138 1 0
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102224 1 0
102225 1 0
102226 1 0
M END
3D SDF for NP0003241 (Malevamide B)
Mrv1652307012117073D
226230 0 0 0 0 999 V2000
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20123 1 6 0 0 0
21124 1 0 0 0 0
21125 1 0 0 0 0
22126 1 0 0 0 0
22127 1 0 0 0 0
23128 1 0 0 0 0
23129 1 0 0 0 0
27130 1 6 0 0 0
28131 1 6 0 0 0
29132 1 0 0 0 0
29133 1 0 0 0 0
29134 1 0 0 0 0
30135 1 0 0 0 0
30136 1 0 0 0 0
30137 1 0 0 0 0
32138 1 0 0 0 0
32139 1 0 0 0 0
32140 1 0 0 0 0
35141 1 6 0 0 0
36142 1 0 0 0 0
36143 1 0 0 0 0
37144 1 0 0 0 0
37145 1 0 0 0 0
38146 1 0 0 0 0
38147 1 0 0 0 0
42148 1 6 0 0 0
43149 1 6 0 0 0
44150 1 0 0 0 0
44151 1 0 0 0 0
44152 1 0 0 0 0
45153 1 0 0 0 0
45154 1 0 0 0 0
46155 1 0 0 0 0
46156 1 0 0 0 0
46157 1 0 0 0 0
47158 1 0 0 0 0
50159 1 6 0 0 0
51160 1 6 0 0 0
52161 1 0 0 0 0
52162 1 0 0 0 0
52163 1 0 0 0 0
53164 1 0 0 0 0
53165 1 0 0 0 0
53166 1 0 0 0 0
55167 1 0 0 0 0
55168 1 0 0 0 0
55169 1 0 0 0 0
58170 1 6 0 0 0
59171 1 0 0 0 0
59172 1 0 0 0 0
60173 1 0 0 0 0
60174 1 0 0 0 0
61175 1 0 0 0 0
61176 1 0 0 0 0
65177 1 6 0 0 0
66178 1 6 0 0 0
67179 1 0 0 0 0
67180 1 0 0 0 0
67181 1 0 0 0 0
68182 1 0 0 0 0
68183 1 0 0 0 0
68184 1 0 0 0 0
70185 1 0 0 0 0
70186 1 0 0 0 0
70187 1 0 0 0 0
73188 1 6 0 0 0
74189 1 6 0 0 0
75190 1 0 0 0 0
75191 1 0 0 0 0
75192 1 0 0 0 0
76193 1 0 0 0 0
76194 1 0 0 0 0
76195 1 0 0 0 0
78196 1 0 0 0 0
78197 1 0 0 0 0
78198 1 0 0 0 0
81199 1 1 0 0 0
82200 1 1 0 0 0
83201 1 0 0 0 0
83202 1 0 0 0 0
83203 1 0 0 0 0
84204 1 0 0 0 0
84205 1 0 0 0 0
84206 1 0 0 0 0
85207 1 0 0 0 0
88208 1 6 0 0 0
89209 1 0 0 0 0
89210 1 0 0 0 0
89211 1 0 0 0 0
91212 1 0 0 0 0
91213 1 0 0 0 0
91214 1 0 0 0 0
94215 1 1 0 0 0
95216 1 1 0 0 0
96217 1 0 0 0 0
96218 1 0 0 0 0
96219 1 0 0 0 0
97220 1 0 0 0 0
97221 1 0 0 0 0
97222 1 0 0 0 0
101223 1 6 0 0 0
102224 1 0 0 0 0
102225 1 0 0 0 0
102226 1 0 0 0 0
M END
> <DATABASE_ID>
NP0003241
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]N1C(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C76H124N12O14/c1-24-32-52-49(16)76(101)102-63(47(13)14)75(100)80(18)50(17)64(89)78-57(42(3)4)70(95)84(22)60(44(7)8)72(97)85(23)62(46(11)12)74(99)88-40-31-37-55(88)68(93)82(20)59(43(5)6)66(91)79-58(48(15)25-2)71(96)86-38-29-36-54(86)69(94)83(21)61(45(9)10)73(98)87-39-30-35-53(87)67(92)81(19)56(65(90)77-52)41-51-33-27-26-28-34-51/h26-28,33-34,42-50,52-63H,24-25,29-32,35-41H2,1-23H3,(H,77,90)(H,78,89)(H,79,91)/t48-,49+,50-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1
> <INCHI_KEY>
IJCFPNODXKAIPP-DBABXTLQSA-N
> <FORMULA>
C76H124N12O14
> <MOLECULAR_WEIGHT>
1429.898
> <EXACT_MASS>
1428.935996721
> <JCHEM_ACCEPTOR_COUNT>
13
> <JCHEM_ATOM_COUNT>
226
> <JCHEM_AVERAGE_POLARIZABILITY>
160.12861549125034
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3S,6S,12S,15S,18S,24S,27S,30S,33S,36R,39R,40R,43S,46S)-43-benzyl-12-[(2S)-butan-2-yl]-4,16,25,28,33,34,39,44-octamethyl-3,15,24,27,30,36-hexakis(propan-2-yl)-40-propyl-37-oxa-1,4,10,13,16,22,25,28,31,34,41,44-dodecaazatetracyclo[44.3.0.0^{6,10}.0^{18,22}]nonatetracontane-2,5,11,14,17,23,26,29,32,35,38,42,45-tridecone
> <JCHEM_LOGP>
5.822729204666668
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
5
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.712271602024327
> <JCHEM_PKA_STRONGEST_ACIDIC>
12.10495666648108
> <JCHEM_PKA_STRONGEST_BASIC>
-2.418864678695458
> <JCHEM_POLAR_SURFACE_AREA>
296.39000000000004
> <JCHEM_REFRACTIVITY>
385.8769
> <JCHEM_ROTATABLE_BOND_COUNT>
12
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,12S,15S,18S,24S,27S,30S,33S,36R,39R,40R,43S,46S)-43-benzyl-12-[(2S)-butan-2-yl]-3,15,24,27,30,36-hexaisopropyl-4,16,25,28,33,34,39,44-octamethyl-40-propyl-37-oxa-1,4,10,13,16,22,25,28,31,34,41,44-dodecaazatetracyclo[44.3.0.0^{6,10}.0^{18,22}]nonatetracontane-2,5,11,14,17,23,26,29,32,35,38,42,45-tridecone
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0003241 (Malevamide B)
RDKit 3D
226230 0 0 0 0 0 0 0 0999 V2000
7.9518 -6.3459 1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6865 -4.8670 0.9235 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3336 -4.8009 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9011 -3.4001 -0.1198 C 0 0 1 0 0 0 0 0 0 0 0 0
6.7750 -2.7771 -1.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9505 -1.4355 -1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7166 -1.1409 -2.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3627 -0.2975 -0.5798 C 0 0 2 0 0 0 0 0 0 0 0 0
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9.8026 -0.7727 -0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1488 -2.0054 -1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
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11.6782 0.1478 -1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5935 0.2956 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3455 0.3245 0.2281 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3447 -0.1176 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3880 1.2809 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 0.9084 0.0895 O 0 0 0 0 0 0 0 0 0 0 0 0
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6.4600 2.7498 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
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7.4197 3.2602 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.2293 4.6139 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1627 4.5794 2.0024 O 0 0 0 0 0 0 0 0 0 0 0 0
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5.4826 6.5133 -0.7925 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0082 7.6759 -1.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7393 6.9063 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 6.4329 0.9303 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4199 7.2900 1.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2818 6.3810 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8711 6.0138 2.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1658 6.6664 0.1892 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4235 7.7533 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5765 8.9736 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 8.5645 1.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1690 7.4011 1.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
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-3.3025 10.3887 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3924 -6.7829 -1.4040 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0790 -6.2354 -2.7416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 -6.9941 -1.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 -7.6716 -1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4859 -6.4854 0.0920 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5600 -7.4295 0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6234 -7.7326 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 -8.7368 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 -5.1628 0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6267 -4.2254 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 -3.8013 1.5802 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4668 -3.4688 -0.6033 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2850 -3.8744 -2.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1080 -6.7189 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9252 -6.4899 1.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9303 -6.8770 0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4763 -4.4747 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6955 -4.3252 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.5877 -5.2269 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0
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7.3929 -3.4763 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7632 0.4662 -1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8958 0.3051 0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5637 -1.5247 0.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5994 -2.8801 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5315 -3.1529 -2.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8847 -1.2166 -3.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2926 1.0022 -2.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3347 1.2741 -0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7305 0.7190 2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9177 -1.0203 1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 -0.3200 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5156 2.9148 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0702 3.6121 -2.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5739 1.9427 -2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5665 2.6631 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9016 4.3726 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0316 3.9767 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5824 2.2825 0.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8340 5.1335 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8946 5.7723 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4037 7.3593 -2.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 8.3517 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8740 8.2258 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5984 7.0293 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6857 7.9018 0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1057 6.1830 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8310 7.4233 2.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4179 6.8785 2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5796 8.3086 1.4783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7277 5.7594 -0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4714 7.8169 -1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 7.5727 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9180 9.7708 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5811 9.3593 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4019 9.4128 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 8.3127 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0003241 (Malevamide B)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 7.952 -6.346 1.253 0.00 0.00 C+0 HETATM 2 C UNK 0 7.686 -4.867 0.924 0.00 0.00 C+0 HETATM 3 C UNK 0 6.334 -4.801 0.265 0.00 0.00 C+0 HETATM 4 C UNK 0 5.901 -3.400 -0.120 0.00 0.00 C+0 HETATM 5 N UNK 0 6.775 -2.777 -1.065 0.00 0.00 N+0 HETATM 6 C UNK 0 6.950 -1.436 -1.414 0.00 0.00 C+0 HETATM 7 O UNK 0 6.717 -1.141 -2.664 0.00 0.00 O+0 HETATM 8 C UNK 0 7.363 -0.298 -0.580 0.00 0.00 C+0 HETATM 9 C UNK 0 8.634 -0.550 0.232 0.00 0.00 C+0 HETATM 10 C UNK 0 9.803 -0.773 -0.687 0.00 0.00 C+0 HETATM 11 C UNK 0 10.149 -2.005 -1.168 0.00 0.00 C+0 HETATM 12 C UNK 0 11.255 -2.168 -2.015 0.00 0.00 C+0 HETATM 13 C UNK 0 12.027 -1.093 -2.390 0.00 0.00 C+0 HETATM 14 C UNK 0 11.678 0.148 -1.906 0.00 0.00 C+0 HETATM 15 C UNK 0 10.594 0.296 -1.077 0.00 0.00 C+0 HETATM 16 N UNK 0 6.346 0.325 0.228 0.00 0.00 N+0 HETATM 17 C UNK 0 6.345 -0.118 1.644 0.00 0.00 C+0 HETATM 18 C UNK 0 5.388 1.281 -0.179 0.00 0.00 C+0 HETATM 19 O UNK 0 4.176 0.908 0.090 0.00 0.00 O+0 HETATM 20 C UNK 0 5.509 2.575 -0.824 0.00 0.00 C+0 HETATM 21 C UNK 0 6.460 2.750 -1.944 0.00 0.00 C+0 HETATM 22 C UNK 0 7.718 3.304 -1.333 0.00 0.00 C+0 HETATM 23 C UNK 0 7.420 3.260 0.182 0.00 0.00 C+0 HETATM 24 N UNK 0 5.980 3.621 0.113 0.00 0.00 N+0 HETATM 25 C UNK 0 5.229 4.614 0.713 0.00 0.00 C+0 HETATM 26 O UNK 0 5.163 4.579 2.002 0.00 0.00 O+0 HETATM 27 C UNK 0 4.492 5.726 -0.024 0.00 0.00 C+0 HETATM 28 C UNK 0 5.483 6.513 -0.793 0.00 0.00 C+0 HETATM 29 C UNK 0 5.008 7.676 -1.582 0.00 0.00 C+0 HETATM 30 C UNK 0 6.739 6.906 -0.052 0.00 0.00 C+0 HETATM 31 N UNK 0 3.678 6.433 0.930 0.00 0.00 N+0 HETATM 32 C UNK 0 4.420 7.290 1.874 0.00 0.00 C+0 HETATM 33 C UNK 0 2.282 6.381 1.106 0.00 0.00 C+0 HETATM 34 O UNK 0 1.871 6.014 2.295 0.00 0.00 O+0 HETATM 35 C UNK 0 1.166 6.666 0.189 0.00 0.00 C+0 HETATM 36 C UNK 0 1.424 7.753 -0.828 0.00 0.00 C+0 HETATM 37 C UNK 0 1.577 8.974 0.054 0.00 0.00 C+0 HETATM 38 C UNK 0 0.986 8.565 1.413 0.00 0.00 C+0 HETATM 39 N UNK 0 0.169 7.401 1.004 0.00 0.00 N+0 HETATM 40 C UNK 0 -1.138 7.020 1.261 0.00 0.00 C+0 HETATM 41 O UNK 0 -1.477 6.901 2.476 0.00 0.00 O+0 HETATM 42 C UNK 0 -2.217 6.729 0.216 0.00 0.00 C+0 HETATM 43 C UNK 0 -2.552 8.112 -0.302 0.00 0.00 C+0 HETATM 44 C UNK 0 -3.588 8.118 -1.374 0.00 0.00 C+0 HETATM 45 C UNK 0 -3.017 9.039 0.829 0.00 0.00 C+0 HETATM 46 C UNK 0 -3.303 10.389 0.154 0.00 0.00 C+0 HETATM 47 N UNK 0 -3.295 6.070 0.910 0.00 0.00 N+0 HETATM 48 C UNK 0 -3.798 4.784 0.979 0.00 0.00 C+0 HETATM 49 O UNK 0 -3.281 3.982 1.895 0.00 0.00 O+0 HETATM 50 C UNK 0 -4.835 4.027 0.253 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.468 4.645 -0.925 0.00 0.00 C+0 HETATM 52 C UNK 0 -4.561 4.984 -2.060 0.00 0.00 C+0 HETATM 53 C UNK 0 -6.462 5.742 -0.578 0.00 0.00 C+0 HETATM 54 N UNK 0 -5.873 3.678 1.244 0.00 0.00 N+0 HETATM 55 C UNK 0 -5.646 4.041 2.660 0.00 0.00 C+0 HETATM 56 C UNK 0 -7.088 3.036 0.979 0.00 0.00 C+0 HETATM 57 O UNK 0 -8.093 3.558 1.603 0.00 0.00 O+0 HETATM 58 C UNK 0 -7.387 1.890 0.123 0.00 0.00 C+0 HETATM 59 C UNK 0 -8.672 2.239 -0.619 0.00 0.00 C+0 HETATM 60 C UNK 0 -9.703 2.012 0.473 0.00 0.00 C+0 HETATM 61 C UNK 0 -9.063 1.163 1.514 0.00 0.00 C+0 HETATM 62 N UNK 0 -7.838 0.687 0.845 0.00 0.00 N+0 HETATM 63 C UNK 0 -7.233 -0.557 0.879 0.00 0.00 C+0 HETATM 64 O UNK 0 -6.826 -0.934 2.060 0.00 0.00 O+0 HETATM 65 C UNK 0 -6.941 -1.579 -0.151 0.00 0.00 C+0 HETATM 66 C UNK 0 -7.457 -1.367 -1.508 0.00 0.00 C+0 HETATM 67 C UNK 0 -8.916 -1.194 -1.716 0.00 0.00 C+0 HETATM 68 C UNK 0 -6.645 -0.435 -2.381 0.00 0.00 C+0 HETATM 69 N UNK 0 -7.355 -2.860 0.362 0.00 0.00 N+0 HETATM 70 C UNK 0 -8.796 -3.041 0.590 0.00 0.00 C+0 HETATM 71 C UNK 0 -6.550 -3.961 0.719 0.00 0.00 C+0 HETATM 72 O UNK 0 -6.733 -4.429 1.921 0.00 0.00 O+0 HETATM 73 C UNK 0 -5.517 -4.707 -0.010 0.00 0.00 C+0 HETATM 74 C UNK 0 -5.594 -4.683 -1.498 0.00 0.00 C+0 HETATM 75 C UNK 0 -4.438 -5.534 -2.052 0.00 0.00 C+0 HETATM 76 C UNK 0 -6.845 -5.213 -2.099 0.00 0.00 C+0 HETATM 77 N UNK 0 -5.460 -6.090 0.492 0.00 0.00 N+0 HETATM 78 C UNK 0 -6.794 -6.674 0.733 0.00 0.00 C+0 HETATM 79 C UNK 0 -4.309 -6.854 0.723 0.00 0.00 C+0 HETATM 80 O UNK 0 -4.352 -7.990 0.083 0.00 0.00 O+0 HETATM 81 C UNK 0 -3.123 -6.596 1.528 0.00 0.00 C+0 HETATM 82 C UNK 0 -3.378 -6.361 3.007 0.00 0.00 C+0 HETATM 83 C UNK 0 -4.062 -7.543 3.626 0.00 0.00 C+0 HETATM 84 C UNK 0 -3.924 -5.034 3.362 0.00 0.00 C+0 HETATM 85 N UNK 0 -2.205 -5.620 1.036 0.00 0.00 N+0 HETATM 86 C UNK 0 -1.062 -5.833 0.238 0.00 0.00 C+0 HETATM 87 O UNK 0 -0.249 -4.835 0.207 0.00 0.00 O+0 HETATM 88 C UNK 0 -0.730 -7.050 -0.534 0.00 0.00 C+0 HETATM 89 C UNK 0 -0.538 -8.294 0.283 0.00 0.00 C+0 HETATM 90 N UNK 0 0.392 -6.783 -1.404 0.00 0.00 N+0 HETATM 91 C UNK 0 0.079 -6.235 -2.742 0.00 0.00 C+0 HETATM 92 C UNK 0 1.757 -6.994 -1.130 0.00 0.00 C+0 HETATM 93 O UNK 0 2.441 -7.672 -1.983 0.00 0.00 O+0 HETATM 94 C UNK 0 2.486 -6.485 0.092 0.00 0.00 C+0 HETATM 95 C UNK 0 3.560 -7.430 0.552 0.00 0.00 C+0 HETATM 96 C UNK 0 4.623 -7.733 -0.439 0.00 0.00 C+0 HETATM 97 C UNK 0 2.936 -8.737 0.978 0.00 0.00 C+0 HETATM 98 O UNK 0 2.803 -5.163 0.004 0.00 0.00 O+0 HETATM 99 C UNK 0 3.627 -4.225 0.388 0.00 0.00 C+0 HETATM 100 O UNK 0 3.862 -3.801 1.580 0.00 0.00 O+0 HETATM 101 C UNK 0 4.467 -3.469 -0.603 0.00 0.00 C+0 HETATM 102 C UNK 0 4.285 -3.874 -2.009 0.00 0.00 C+0 HETATM 103 H UNK 0 7.108 -6.719 1.854 0.00 0.00 H+0 HETATM 104 H UNK 0 8.925 -6.490 1.740 0.00 0.00 H+0 HETATM 105 H UNK 0 7.930 -6.877 0.274 0.00 0.00 H+0 HETATM 106 H UNK 0 8.476 -4.475 0.283 0.00 0.00 H+0 HETATM 107 H UNK 0 7.696 -4.325 1.892 0.00 0.00 H+0 HETATM 108 H UNK 0 6.314 -5.450 -0.657 0.00 0.00 H+0 HETATM 109 H UNK 0 5.588 -5.227 0.957 0.00 0.00 H+0 HETATM 110 H UNK 0 5.824 -2.832 0.858 0.00 0.00 H+0 HETATM 111 H UNK 0 7.393 -3.476 -1.601 0.00 0.00 H+0 HETATM 112 H UNK 0 7.763 0.466 -1.334 0.00 0.00 H+0 HETATM 113 H UNK 0 8.896 0.305 0.863 0.00 0.00 H+0 HETATM 114 H UNK 0 8.564 -1.525 0.790 0.00 0.00 H+0 HETATM 115 H UNK 0 9.599 -2.880 -0.926 0.00 0.00 H+0 HETATM 116 H UNK 0 11.531 -3.153 -2.399 0.00 0.00 H+0 HETATM 117 H UNK 0 12.885 -1.217 -3.050 0.00 0.00 H+0 HETATM 118 H UNK 0 12.293 1.002 -2.203 0.00 0.00 H+0 HETATM 119 H UNK 0 10.335 1.274 -0.708 0.00 0.00 H+0 HETATM 120 H UNK 0 6.731 0.719 2.280 0.00 0.00 H+0 HETATM 121 H UNK 0 6.918 -1.020 1.818 0.00 0.00 H+0 HETATM 122 H UNK 0 5.299 -0.320 1.996 0.00 0.00 H+0 HETATM 123 H UNK 0 4.516 2.915 -1.192 0.00 0.00 H+0 HETATM 124 H UNK 0 6.070 3.612 -2.583 0.00 0.00 H+0 HETATM 125 H UNK 0 6.574 1.943 -2.655 0.00 0.00 H+0 HETATM 126 H UNK 0 8.566 2.663 -1.551 0.00 0.00 H+0 HETATM 127 H UNK 0 7.902 4.373 -1.557 0.00 0.00 H+0 HETATM 128 H UNK 0 8.032 3.977 0.713 0.00 0.00 H+0 HETATM 129 H UNK 0 7.582 2.283 0.619 0.00 0.00 H+0 HETATM 130 H UNK 0 3.834 5.133 -0.730 0.00 0.00 H+0 HETATM 131 H UNK 0 5.895 5.772 -1.590 0.00 0.00 H+0 HETATM 132 H UNK 0 4.404 7.359 -2.471 0.00 0.00 H+0 HETATM 133 H UNK 0 4.410 8.352 -0.938 0.00 0.00 H+0 HETATM 134 H UNK 0 5.874 8.226 -2.041 0.00 0.00 H+0 HETATM 135 H UNK 0 7.598 7.029 -0.793 0.00 0.00 H+0 HETATM 136 H UNK 0 6.686 7.902 0.425 0.00 0.00 H+0 HETATM 137 H UNK 0 7.106 6.183 0.668 0.00 0.00 H+0 HETATM 138 H UNK 0 3.831 7.423 2.831 0.00 0.00 H+0 HETATM 139 H UNK 0 5.418 6.878 2.121 0.00 0.00 H+0 HETATM 140 H UNK 0 4.580 8.309 1.478 0.00 0.00 H+0 HETATM 141 H UNK 0 0.728 5.759 -0.268 0.00 0.00 H+0 HETATM 142 H UNK 0 0.471 7.817 -1.421 0.00 0.00 H+0 HETATM 143 H UNK 0 2.238 7.573 -1.510 0.00 0.00 H+0 HETATM 144 H UNK 0 0.918 9.771 -0.402 0.00 0.00 H+0 HETATM 145 H UNK 0 2.581 9.359 0.152 0.00 0.00 H+0 HETATM 146 H UNK 0 0.402 9.413 1.760 0.00 0.00 H+0 HETATM 147 H UNK 0 1.736 8.313 2.154 0.00 0.00 H+0 HETATM 148 H UNK 0 -1.775 6.196 -0.623 0.00 0.00 H+0 HETATM 149 H UNK 0 -1.626 8.605 -0.699 0.00 0.00 H+0 HETATM 150 H UNK 0 -4.532 7.703 -1.046 0.00 0.00 H+0 HETATM 151 H UNK 0 -3.741 9.156 -1.776 0.00 0.00 H+0 HETATM 152 H UNK 0 -3.211 7.492 -2.229 0.00 0.00 H+0 HETATM 153 H UNK 0 -3.952 8.707 1.297 0.00 0.00 H+0 HETATM 154 H UNK 0 -2.204 9.157 1.554 0.00 0.00 H+0 HETATM 155 H UNK 0 -2.663 10.540 -0.734 0.00 0.00 H+0 HETATM 156 H UNK 0 -4.359 10.401 -0.209 0.00 0.00 H+0 HETATM 157 H UNK 0 -3.109 11.194 0.869 0.00 0.00 H+0 HETATM 158 H UNK 0 -3.805 6.776 1.569 0.00 0.00 H+0 HETATM 159 H UNK 0 -4.387 3.060 -0.082 0.00 0.00 H+0 HETATM 160 H UNK 0 -6.159 3.846 -1.343 0.00 0.00 H+0 HETATM 161 H UNK 0 -3.498 5.072 -1.804 0.00 0.00 H+0 HETATM 162 H UNK 0 -4.584 4.175 -2.851 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.964 5.879 -2.604 0.00 0.00 H+0 HETATM 164 H UNK 0 -6.122 6.406 0.226 0.00 0.00 H+0 HETATM 165 H UNK 0 -7.467 5.366 -0.324 0.00 0.00 H+0 HETATM 166 H UNK 0 -6.626 6.413 -1.474 0.00 0.00 H+0 HETATM 167 H UNK 0 -5.087 3.241 3.183 0.00 0.00 H+0 HETATM 168 H UNK 0 -5.166 5.041 2.722 0.00 0.00 H+0 HETATM 169 H UNK 0 -6.608 4.162 3.198 0.00 0.00 H+0 HETATM 170 H UNK 0 -6.528 1.697 -0.500 0.00 0.00 H+0 HETATM 171 H UNK 0 -8.640 3.353 -0.818 0.00 0.00 H+0 HETATM 172 H UNK 0 -8.840 1.669 -1.525 0.00 0.00 H+0 HETATM 173 H UNK 0 -10.532 1.443 -0.047 0.00 0.00 H+0 HETATM 174 H UNK 0 -10.187 2.930 0.827 0.00 0.00 H+0 HETATM 175 H UNK 0 -8.847 1.648 2.485 0.00 0.00 H+0 HETATM 176 H UNK 0 -9.785 0.367 1.765 0.00 0.00 H+0 HETATM 177 H UNK 0 -5.809 -1.534 -0.235 0.00 0.00 H+0 HETATM 178 H UNK 0 -7.262 -2.382 -2.033 0.00 0.00 H+0 HETATM 179 H UNK 0 -9.452 -2.129 -1.971 0.00 0.00 H+0 HETATM 180 H UNK 0 -9.445 -0.558 -0.984 0.00 0.00 H+0 HETATM 181 H UNK 0 -9.013 -0.588 -2.681 0.00 0.00 H+0 HETATM 182 H UNK 0 -7.162 0.476 -2.680 0.00 0.00 H+0 HETATM 183 H UNK 0 -5.738 -0.152 -1.779 0.00 0.00 H+0 HETATM 184 H UNK 0 -6.249 -0.902 -3.300 0.00 0.00 H+0 HETATM 185 H UNK 0 -9.354 -2.128 0.738 0.00 0.00 H+0 HETATM 186 H UNK 0 -9.289 -3.640 -0.191 0.00 0.00 H+0 HETATM 187 H UNK 0 -8.934 -3.614 1.570 0.00 0.00 H+0 HETATM 188 H UNK 0 -4.534 -4.256 0.255 0.00 0.00 H+0 HETATM 189 H UNK 0 -5.364 -3.676 -1.840 0.00 0.00 H+0 HETATM 190 H UNK 0 -4.848 -6.551 -2.202 0.00 0.00 H+0 HETATM 191 H UNK 0 -3.629 -5.537 -1.328 0.00 0.00 H+0 HETATM 192 H UNK 0 -4.124 -5.141 -3.048 0.00 0.00 H+0 HETATM 193 H UNK 0 -6.919 -6.311 -2.097 0.00 0.00 H+0 HETATM 194 H UNK 0 -7.772 -4.720 -1.711 0.00 0.00 H+0 HETATM 195 H UNK 0 -6.826 -4.929 -3.192 0.00 0.00 H+0 HETATM 196 H UNK 0 -6.834 -7.718 0.360 0.00 0.00 H+0 HETATM 197 H UNK 0 -7.599 -6.133 0.242 0.00 0.00 H+0 HETATM 198 H UNK 0 -6.997 -6.727 1.814 0.00 0.00 H+0 HETATM 199 H UNK 0 -2.527 -7.564 1.546 0.00 0.00 H+0 HETATM 200 H UNK 0 -2.322 -6.387 3.453 0.00 0.00 H+0 HETATM 201 H UNK 0 -5.168 -7.430 3.651 0.00 0.00 H+0 HETATM 202 H UNK 0 -3.739 -8.451 3.108 0.00 0.00 H+0 HETATM 203 H UNK 0 -3.732 -7.634 4.693 0.00 0.00 H+0 HETATM 204 H UNK 0 -3.358 -4.574 4.233 0.00 0.00 H+0 HETATM 205 H UNK 0 -4.066 -4.313 2.559 0.00 0.00 H+0 HETATM 206 H UNK 0 -4.943 -5.215 3.819 0.00 0.00 H+0 HETATM 207 H UNK 0 -2.415 -4.609 1.305 0.00 0.00 H+0 HETATM 208 H UNK 0 -1.625 -7.268 -1.190 0.00 0.00 H+0 HETATM 209 H UNK 0 0.327 -8.873 -0.188 0.00 0.00 H+0 HETATM 210 H UNK 0 -1.380 -9.040 0.164 0.00 0.00 H+0 HETATM 211 H UNK 0 -0.271 -8.114 1.330 0.00 0.00 H+0 HETATM 212 H UNK 0 -0.970 -6.532 -3.031 0.00 0.00 H+0 HETATM 213 H UNK 0 0.111 -5.132 -2.730 0.00 0.00 H+0 HETATM 214 H UNK 0 0.820 -6.618 -3.463 0.00 0.00 H+0 HETATM 215 H UNK 0 1.679 -6.593 0.895 0.00 0.00 H+0 HETATM 216 H UNK 0 4.016 -6.959 1.458 0.00 0.00 H+0 HETATM 217 H UNK 0 4.628 -7.042 -1.289 0.00 0.00 H+0 HETATM 218 H UNK 0 5.622 -7.623 0.069 0.00 0.00 H+0 HETATM 219 H UNK 0 4.617 -8.806 -0.769 0.00 0.00 H+0 HETATM 220 H UNK 0 2.651 -9.352 0.090 0.00 0.00 H+0 HETATM 221 H UNK 0 3.643 -9.318 1.631 0.00 0.00 H+0 HETATM 222 H UNK 0 2.027 -8.604 1.595 0.00 0.00 H+0 HETATM 223 H UNK 0 4.091 -2.402 -0.526 0.00 0.00 H+0 HETATM 224 H UNK 0 4.897 -3.167 -2.635 0.00 0.00 H+0 HETATM 225 H UNK 0 4.526 -4.905 -2.268 0.00 0.00 H+0 HETATM 226 H UNK 0 3.229 -3.602 -2.292 0.00 0.00 H+0 CONECT 1 2 103 104 105 CONECT 2 1 3 106 107 CONECT 3 2 4 108 109 CONECT 4 3 5 101 110 CONECT 5 4 6 111 CONECT 6 5 7 8 CONECT 7 6 CONECT 8 6 9 16 112 CONECT 9 8 10 113 114 CONECT 10 9 11 15 CONECT 11 10 12 115 CONECT 12 11 13 116 CONECT 13 12 14 117 CONECT 14 13 15 118 CONECT 15 14 10 119 CONECT 16 8 17 18 CONECT 17 16 120 121 122 CONECT 18 16 19 20 CONECT 19 18 CONECT 20 18 21 24 123 CONECT 21 20 22 124 125 CONECT 22 21 23 126 127 CONECT 23 22 24 128 129 CONECT 24 23 25 20 CONECT 25 24 26 27 CONECT 26 25 CONECT 27 25 28 31 130 CONECT 28 27 29 30 131 CONECT 29 28 132 133 134 CONECT 30 28 135 136 137 CONECT 31 27 32 33 CONECT 32 31 138 139 140 CONECT 33 31 34 35 CONECT 34 33 CONECT 35 33 36 39 141 CONECT 36 35 37 142 143 CONECT 37 36 38 144 145 CONECT 38 37 39 146 147 CONECT 39 38 40 35 CONECT 40 39 41 42 CONECT 41 40 CONECT 42 40 43 47 148 CONECT 43 42 44 45 149 CONECT 44 43 150 151 152 CONECT 45 43 46 153 154 CONECT 46 45 155 156 157 CONECT 47 42 48 158 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 54 159 CONECT 51 50 52 53 160 CONECT 52 51 161 162 163 CONECT 53 51 164 165 166 CONECT 54 50 55 56 CONECT 55 54 167 168 169 CONECT 56 54 57 58 CONECT 57 56 CONECT 58 56 59 62 170 CONECT 59 58 60 171 172 CONECT 60 59 61 173 174 CONECT 61 60 62 175 176 CONECT 62 61 63 58 CONECT 63 62 64 65 CONECT 64 63 CONECT 65 63 66 69 177 CONECT 66 65 67 68 178 CONECT 67 66 179 180 181 CONECT 68 66 182 183 184 CONECT 69 65 70 71 CONECT 70 69 185 186 187 CONECT 71 69 72 73 CONECT 72 71 CONECT 73 71 74 77 188 CONECT 74 73 75 76 189 CONECT 75 74 190 191 192 CONECT 76 74 193 194 195 CONECT 77 73 78 79 CONECT 78 77 196 197 198 CONECT 79 77 80 81 CONECT 80 79 CONECT 81 79 82 85 199 CONECT 82 81 83 84 200 CONECT 83 82 201 202 203 CONECT 84 82 204 205 206 CONECT 85 81 86 207 CONECT 86 85 87 88 CONECT 87 86 CONECT 88 86 89 90 208 CONECT 89 88 209 210 211 CONECT 90 88 91 92 CONECT 91 90 212 213 214 CONECT 92 90 93 94 CONECT 93 92 CONECT 94 92 95 98 215 CONECT 95 94 96 97 216 CONECT 96 95 217 218 219 CONECT 97 95 220 221 222 CONECT 98 94 99 CONECT 99 98 100 101 CONECT 100 99 CONECT 101 99 102 4 223 CONECT 102 101 224 225 226 CONECT 103 1 CONECT 104 1 CONECT 105 1 CONECT 106 2 CONECT 107 2 CONECT 108 3 CONECT 109 3 CONECT 110 4 CONECT 111 5 CONECT 112 8 CONECT 113 9 CONECT 114 9 CONECT 115 11 CONECT 116 12 CONECT 117 13 CONECT 118 14 CONECT 119 15 CONECT 120 17 CONECT 121 17 CONECT 122 17 CONECT 123 20 CONECT 124 21 CONECT 125 21 CONECT 126 22 CONECT 127 22 CONECT 128 23 CONECT 129 23 CONECT 130 27 CONECT 131 28 CONECT 132 29 CONECT 133 29 CONECT 134 29 CONECT 135 30 CONECT 136 30 CONECT 137 30 CONECT 138 32 CONECT 139 32 CONECT 140 32 CONECT 141 35 CONECT 142 36 CONECT 143 36 CONECT 144 37 CONECT 145 37 CONECT 146 38 CONECT 147 38 CONECT 148 42 CONECT 149 43 CONECT 150 44 CONECT 151 44 CONECT 152 44 CONECT 153 45 CONECT 154 45 CONECT 155 46 CONECT 156 46 CONECT 157 46 CONECT 158 47 CONECT 159 50 CONECT 160 51 CONECT 161 52 CONECT 162 52 CONECT 163 52 CONECT 164 53 CONECT 165 53 CONECT 166 53 CONECT 167 55 CONECT 168 55 CONECT 169 55 CONECT 170 58 CONECT 171 59 CONECT 172 59 CONECT 173 60 CONECT 174 60 CONECT 175 61 CONECT 176 61 CONECT 177 65 CONECT 178 66 CONECT 179 67 CONECT 180 67 CONECT 181 67 CONECT 182 68 CONECT 183 68 CONECT 184 68 CONECT 185 70 CONECT 186 70 CONECT 187 70 CONECT 188 73 CONECT 189 74 CONECT 190 75 CONECT 191 75 CONECT 192 75 CONECT 193 76 CONECT 194 76 CONECT 195 76 CONECT 196 78 CONECT 197 78 CONECT 198 78 CONECT 199 81 CONECT 200 82 CONECT 201 83 CONECT 202 83 CONECT 203 83 CONECT 204 84 CONECT 205 84 CONECT 206 84 CONECT 207 85 CONECT 208 88 CONECT 209 89 CONECT 210 89 CONECT 211 89 CONECT 212 91 CONECT 213 91 CONECT 214 91 CONECT 215 94 CONECT 216 95 CONECT 217 96 CONECT 218 96 CONECT 219 96 CONECT 220 97 CONECT 221 97 CONECT 222 97 CONECT 223 101 CONECT 224 102 CONECT 225 102 CONECT 226 102 MASTER 0 0 0 0 0 0 0 0 226 0 460 0 END SMILES for NP0003241 (Malevamide B)[H]N1C(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]3([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]4([H])N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@]1([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C4([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C3([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0003241 (Malevamide B)InChI=1S/C76H124N12O14/c1-24-32-52-49(16)76(101)102-63(47(13)14)75(100)80(18)50(17)64(89)78-57(42(3)4)70(95)84(22)60(44(7)8)72(97)85(23)62(46(11)12)74(99)88-40-31-37-55(88)68(93)82(20)59(43(5)6)66(91)79-58(48(15)25-2)71(96)86-38-29-36-54(86)69(94)83(21)61(45(9)10)73(98)87-39-30-35-53(87)67(92)81(19)56(65(90)77-52)41-51-33-27-26-28-34-51/h26-28,33-34,42-50,52-63H,24-25,29-32,35-41H2,1-23H3,(H,77,90)(H,78,89)(H,79,91)/t48-,49+,50-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63+/m0/s1 3D Structure for NP0003241 (Malevamide B) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | (3S,6S,12S,15S,18S,24S,27S,30S,33S,36R,39R,40R,43S,46S)-43-benzyl-12-[(2S)-butan-2-yl]-4,16,25,28,33,34,39,44-octamethyl-3,15,24,27,30,36-hexakis(propan-2-yl)-40-propyl-37-oxa-1,4,10,13,16,22,25,28,31,34,41,44-dodecaazatetracyclo[44.3.0.0^{6,10}.0^{18,22}]nonatetracontane-2,5,11,14,17,23,26,29,32,35,38,42,45-tridecone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | (3S,6S,12S,15S,18S,24S,27S,30S,33S,36R,39R,40R,43S,46S)-43-benzyl-12-[(2S)-butan-2-yl]-3,15,24,27,30,36-hexaisopropyl-4,16,25,28,33,34,39,44-octamethyl-40-propyl-37-oxa-1,4,10,13,16,22,25,28,31,34,41,44-dodecaazatetracyclo[44.3.0.0^{6,10}.0^{18,22}]nonatetracontane-2,5,11,14,17,23,26,29,32,35,38,42,45-tridecone | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCC1NC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)[C@H](OC(=O)C1C)C(C)C)C(C)C)[C@@H](C)CC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C76H124N12O14/c1-24-32-52-49(16)76(101)102-63(47(13)14)75(100)80(18)50(17)64(89)78-57(42(3)4)70(95)84(22)60(44(7)8)72(97)85(23)62(46(11)12)74(99)88-40-31-37-55(88)68(93)82(20)59(43(5)6)66(91)79-58(48(15)25-2)71(96)86-38-29-36-54(86)69(94)83(21)61(45(9)10)73(98)87-39-30-35-53(87)67(92)81(19)56(65(90)77-52)41-51-33-27-26-28-34-51/h26-28,33-34,42-50,52-63H,24-25,29-32,35-41H2,1-23H3,(H,77,90)(H,78,89)(H,79,91)/t48-,49?,50-,52?,53-,54-,55-,56-,57-,58-,59?,60?,61?,62?,63+/m0/s1 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | IJCFPNODXKAIPP-DBABXTLQSA-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 | NPA002110 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 10235575 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 21603460 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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