Showing NP-Card for Tolaasin A (NP0005342)
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| Version | 2.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:36:26 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:51:44 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0005342 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | Tolaasin A | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | Tolaasin A is found in Pseudomonas tolaasii. Tolaasin A was first documented in 2004 (PMID: 15165142). Based on a literature review very few articles have been published on tolaasin A. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0005342 (Tolaasin A)
Mrv1652307012118023D
293294 0 0 0 0 999 V2000
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M END
3D MOL for NP0005342 (Tolaasin A)
RDKit 3D
293294 0 0 0 0 0 0 0 0999 V2000
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1.3335 0.7676 -1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2210 3.5708 0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0690 2.7524 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 0.3767 1.9285 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5432 1.5442 0.9735 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2077 2.5070 1.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2216 3.5484 -0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8080 4.0672 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4854 2.6504 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4520 4.0768 -1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7863 1.2154 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
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5.7929 -3.6885 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6818 -4.1526 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9108 -1.4112 1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7994 -2.0256 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2714 0.0330 -1.9861 H 0 0 0 0 0 0 0 0 0 0 0 0
13.5630 2.2047 -3.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1107 2.2627 -2.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6978 1.5920 -4.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3492 0.2317 -2.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3454 -1.1702 -3.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3487 -0.1890 -4.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8846 0.6127 -4.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
13.4176 -0.9063 -3.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4656 -0.4092 -5.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
13.7289 2.5329 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1500 1.3945 1.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
15.5875 3.8045 0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
17.2063 3.5739 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1165 4.9259 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
18.3980 1.5764 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
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28.3044 2.7931 1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
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3.2737 2.8115 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1774 1.1288 3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 0.3464 2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8878 0.7049 3.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7354 4.3510 3.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
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-11.7768 2.4304 -3.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
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138292 1 0
138293 1 0
M END
3D SDF for NP0005342 (Tolaasin A)
Mrv1652307012118023D
293294 0 0 0 0 999 V2000
-10.6580 1.7477 3.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3426 1.6851 2.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3022 0.5638 1.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6061 -0.5397 2.2034 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4150 -1.1210 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8742 -0.6454 0.6437 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8342 -2.3376 2.3186 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.4648 -2.3627 2.5289 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4406 -1.4307 2.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6490 -0.3623 1.6953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 -1.8776 2.7133 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6727 -1.0376 3.9141 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5144 -1.0822 5.1159 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5956 -2.4571 5.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8174 -0.3504 5.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0127 -1.7554 1.8076 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 -1.2426 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8906 -0.7292 -0.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6112 -1.3071 -0.1565 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6077 -2.3575 -1.1990 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5755 -2.1675 -2.2992 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3917 -1.0330 -3.2046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5302 -0.4917 -3.8265 N 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9132 0.4598 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 -0.3280 0.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2702 1.7190 -0.7797 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0936 1.8092 -0.4030 N 0 0 2 0 0 0 0 0 0 0 0 0
2.3886 1.8174 -0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1823 1.1835 -0.9731 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1130 2.4541 0.9612 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4838 2.0426 1.1035 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1618 0.9575 0.6558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5147 0.0214 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6394 0.6490 0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0
7.4812 1.8358 0.6860 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5105 2.6967 -0.4913 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2322 3.3739 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0626 2.0311 -1.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9698 -0.5773 0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6879 -1.6246 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0819 -1.3612 1.9846 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0445 -2.9558 0.2310 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5707 -3.3018 -1.0992 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1871 -3.0103 -1.2408 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4526 -3.2474 0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0
10.3832 -2.2193 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8651 -1.1811 -0.3489 O 0 0 0 0 0 0 0 0 0 0 0 0
11.8158 -2.1904 0.3787 C 0 0 2 0 0 0 0 0 0 0 0 0
12.4945 -1.5013 -0.7108 N 0 0 0 0 0 0 0 0 0 0 0 0
12.7383 -0.1073 -0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2551 0.4653 0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4698 0.7368 -1.5638 C 0 0 1 0 0 0 0 0 0 0 0 0
12.8324 1.4921 -2.6209 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1213 0.7945 -3.7206 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9904 -0.1007 -3.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0825 -0.0239 -4.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2232 1.6722 -0.6392 N 0 0 0 0 0 0 0 0 0 0 0 0
15.4298 1.2825 -0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8341 0.0608 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4348 1.8333 0.7224 C 0 0 2 0 0 0 0 0 0 0 0 0
16.5839 3.2564 0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
17.0893 3.9427 -0.3275 O 0 0 0 0 0 0 0 0 0 0 0 0
17.6808 1.0469 0.4808 N 0 0 0 0 0 0 0 0 0 0 0 0
17.7267 -0.2545 0.9791 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6210 -0.5473 1.6898 O 0 0 0 0 0 0 0 0 0 0 0 0
18.6177 -1.3085 0.8950 C 0 0 2 0 0 0 0 0 0 0 0 0
18.8454 -2.2234 2.0985 C 0 0 2 0 0 0 0 0 0 0 0 0
19.5967 -3.3617 1.4094 C 0 0 1 0 0 0 0 0 0 0 0 0
19.9124 -2.8819 -0.0264 C 0 0 2 0 0 0 0 0 0 0 0 0
19.8688 -1.3888 0.2736 N 0 0 0 0 0 0 0 0 0 0 0 0
20.8918 -0.5484 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
21.0992 0.5656 0.5318 O 0 0 0 0 0 0 0 0 0 0 0 0
21.8335 -0.8044 -1.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
21.5747 -1.7242 -2.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
22.6134 -1.9326 -3.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1232 -0.2602 -1.1961 N 0 0 0 0 0 0 0 0 0 0 0 0
23.6581 1.0267 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
22.9803 2.0359 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
25.1494 1.1500 -1.1961 C 0 0 1 0 0 0 0 0 0 0 0 0
25.8205 2.0012 -0.1891 C 0 0 2 0 0 0 0 0 0 0 0 0
25.5782 1.4130 1.2308 C 0 0 1 0 0 0 0 0 0 0 0 0
26.3524 2.2023 2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
26.1142 2.0736 3.4016 O 0 0 0 0 0 0 0 0 0 0 0 0
27.3419 3.0645 1.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
12.5260 -3.3766 0.9144 C 0 0 1 0 0 0 0 0 0 0 0 0
14.0291 -3.0230 0.9647 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1273 -3.4813 2.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 2.4540 2.3017 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1206 1.0857 2.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
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116267 1 0 0 0 0
116268 1 0 0 0 0
117269 1 0 0 0 0
120270 1 0 0 0 0
121271 1 1 0 0 0
122272 1 0 0 0 0
122273 1 0 0 0 0
123274 1 0 0 0 0
123275 1 0 0 0 0
124276 1 0 0 0 0
124277 1 0 0 0 0
127278 1 0 0 0 0
128279 1 6 0 0 0
129280 1 0 0 0 0
129281 1 0 0 0 0
130282 1 0 0 0 0
130283 1 0 0 0 0
131284 1 0 0 0 0
131285 1 0 0 0 0
132286 1 0 0 0 0
132287 1 0 0 0 0
133288 1 0 0 0 0
133289 1 0 0 0 0
137290 1 1 0 0 0
138291 1 0 0 0 0
138292 1 0 0 0 0
138293 1 0 0 0 0
M END
> <DATABASE_ID>
NP0005342
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([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])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([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])O[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])O[H]
> <INCHI_IDENTIFIER>
InChI=1S/C91H155N21O26/c1-20-51(18)72-88(134)99-57(34-38-113)77(123)97-56(33-36-93)76(122)100-58(27-23-24-35-92)91(137)138-52(19)73(89(135)110-72)111-74(120)53(21-2)96-84(130)68(47(10)11)106-78(124)59(39-44(4)5)101-75(121)55(31-32-65(94)116)98-85(131)70(49(14)15)109-87(133)71(50(16)17)108-80(126)61(41-46(8)9)103-82(128)63(43-115)105-86(132)69(48(12)13)107-79(125)60(40-45(6)7)102-81(127)62(42-114)104-83(129)64-28-26-37-112(64)90(136)54(22-3)95-66(117)29-25-30-67(118)119/h21-22,44-52,55-64,68-73,113-115H,20,23-43,92-93H2,1-19H3,(H2,94,116)(H,95,117)(H,96,130)(H,97,123)(H,98,131)(H,99,134)(H,100,122)(H,101,121)(H,102,127)(H,103,128)(H,104,129)(H,105,132)(H,106,124)(H,107,125)(H,108,126)(H,109,133)(H,110,135)(H,111,120)(H,118,119)/b53-21-,54-22-/t51-,52-,55-,56-,57+,58+,59+,60-,61+,62+,63-,64+,68-,69-,70-,71-,72+,73+/m1/s1
> <INCHI_KEY>
FLJZFCSEBDJGSB-QKYGQZSFSA-N
> <FORMULA>
C91H155N21O26
> <MOLECULAR_WEIGHT>
1959.362
> <EXACT_MASS>
1958.145214195
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
293
> <JCHEM_AVERAGE_POLARIZABILITY>
210.41355328169152
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
4-{[(2Z)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2R)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]carbamoyl}butanoic acid
> <JCHEM_LOGP>
-8.109829966041945
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
2
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
10.579666423547808
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.702996971137674
> <JCHEM_PKA_STRONGEST_BASIC>
10.070855976752092
> <JCHEM_POLAR_SURFACE_AREA>
734.43
> <JCHEM_REFRACTIVITY>
499.9232999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
55
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2Z)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2R)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]carbamoyl}butanoic acid
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0005342 (Tolaasin A)
RDKit 3D
293294 0 0 0 0 0 0 0 0999 V2000
-10.6580 1.7477 3.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
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27.3419 3.0645 1.7705 O 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0005342 (Tolaasin A)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 -10.658 1.748 3.682 0.00 0.00 C+0 HETATM 2 C UNK 0 -11.343 1.685 2.371 0.00 0.00 C+0 HETATM 3 C UNK 0 -11.302 0.564 1.681 0.00 0.00 C+0 HETATM 4 N UNK 0 -10.606 -0.540 2.203 0.00 0.00 N+0 HETATM 5 C UNK 0 -9.415 -1.121 1.644 0.00 0.00 C+0 HETATM 6 O UNK 0 -8.874 -0.645 0.644 0.00 0.00 O+0 HETATM 7 C UNK 0 -8.834 -2.338 2.319 0.00 0.00 C+0 HETATM 8 N UNK 0 -7.465 -2.363 2.529 0.00 0.00 N+0 HETATM 9 C UNK 0 -6.441 -1.431 2.256 0.00 0.00 C+0 HETATM 10 O UNK 0 -6.649 -0.362 1.695 0.00 0.00 O+0 HETATM 11 C UNK 0 -5.076 -1.878 2.713 0.00 0.00 C+0 HETATM 12 C UNK 0 -4.673 -1.038 3.914 0.00 0.00 C+0 HETATM 13 C UNK 0 -5.514 -1.082 5.116 0.00 0.00 C+0 HETATM 14 C UNK 0 -5.596 -2.457 5.699 0.00 0.00 C+0 HETATM 15 C UNK 0 -6.817 -0.350 5.011 0.00 0.00 C+0 HETATM 16 N UNK 0 -4.013 -1.755 1.808 0.00 0.00 N+0 HETATM 17 C UNK 0 -3.952 -1.243 0.529 0.00 0.00 C+0 HETATM 18 O UNK 0 -4.891 -0.729 -0.100 0.00 0.00 O+0 HETATM 19 C UNK 0 -2.611 -1.307 -0.157 0.00 0.00 C+0 HETATM 20 C UNK 0 -2.608 -2.357 -1.199 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.575 -2.167 -2.299 0.00 0.00 C+0 HETATM 22 C UNK 0 -3.392 -1.033 -3.205 0.00 0.00 C+0 HETATM 23 N UNK 0 -4.530 -0.492 -3.826 0.00 0.00 N+0 HETATM 24 O UNK 0 -2.275 -0.495 -3.479 0.00 0.00 O+0 HETATM 25 N UNK 0 -2.214 -0.016 -0.684 0.00 0.00 N+0 HETATM 26 C UNK 0 -0.913 0.460 -0.401 0.00 0.00 C+0 HETATM 27 O UNK 0 -0.172 -0.328 0.296 0.00 0.00 O+0 HETATM 28 C UNK 0 -0.270 1.719 -0.780 0.00 0.00 C+0 HETATM 29 N UNK 0 1.094 1.809 -0.403 0.00 0.00 N+0 HETATM 30 C UNK 0 2.389 1.817 -0.157 0.00 0.00 C+0 HETATM 31 O UNK 0 3.182 1.184 -0.973 0.00 0.00 O+0 HETATM 32 C UNK 0 3.113 2.454 0.961 0.00 0.00 C+0 HETATM 33 N UNK 0 4.484 2.043 1.103 0.00 0.00 N+0 HETATM 34 C UNK 0 5.162 0.958 0.656 0.00 0.00 C+0 HETATM 35 O UNK 0 4.515 0.021 -0.014 0.00 0.00 O+0 HETATM 36 C UNK 0 6.639 0.649 0.800 0.00 0.00 C+0 HETATM 37 C UNK 0 7.481 1.836 0.686 0.00 0.00 C+0 HETATM 38 C UNK 0 7.511 2.697 -0.491 0.00 0.00 C+0 HETATM 39 C UNK 0 6.232 3.374 -0.910 0.00 0.00 C+0 HETATM 40 C UNK 0 8.063 2.031 -1.735 0.00 0.00 C+0 HETATM 41 N UNK 0 6.970 -0.577 0.175 0.00 0.00 N+0 HETATM 42 C UNK 0 7.688 -1.625 0.781 0.00 0.00 C+0 HETATM 43 O UNK 0 8.082 -1.361 1.985 0.00 0.00 O+0 HETATM 44 C UNK 0 8.044 -2.956 0.231 0.00 0.00 C+0 HETATM 45 C UNK 0 7.571 -3.302 -1.099 0.00 0.00 C+0 HETATM 46 O UNK 0 6.187 -3.010 -1.241 0.00 0.00 O+0 HETATM 47 N UNK 0 9.453 -3.247 0.522 0.00 0.00 N+0 HETATM 48 C UNK 0 10.383 -2.219 0.185 0.00 0.00 C+0 HETATM 49 O UNK 0 9.865 -1.181 -0.349 0.00 0.00 O+0 HETATM 50 C UNK 0 11.816 -2.190 0.379 0.00 0.00 C+0 HETATM 51 N UNK 0 12.495 -1.501 -0.711 0.00 0.00 N+0 HETATM 52 C UNK 0 12.738 -0.107 -0.626 0.00 0.00 C+0 HETATM 53 O UNK 0 12.255 0.465 0.437 0.00 0.00 O+0 HETATM 54 C UNK 0 13.470 0.737 -1.564 0.00 0.00 C+0 HETATM 55 C UNK 0 12.832 1.492 -2.621 0.00 0.00 C+0 HETATM 56 C UNK 0 12.121 0.795 -3.721 0.00 0.00 C+0 HETATM 57 C UNK 0 10.990 -0.101 -3.354 0.00 0.00 C+0 HETATM 58 C UNK 0 13.082 -0.024 -4.589 0.00 0.00 C+0 HETATM 59 N UNK 0 14.223 1.672 -0.639 0.00 0.00 N+0 HETATM 60 C UNK 0 15.430 1.283 -0.180 0.00 0.00 C+0 HETATM 61 O UNK 0 15.834 0.061 -0.658 0.00 0.00 O+0 HETATM 62 C UNK 0 16.435 1.833 0.722 0.00 0.00 C+0 HETATM 63 C UNK 0 16.584 3.256 0.787 0.00 0.00 C+0 HETATM 64 O UNK 0 17.089 3.943 -0.328 0.00 0.00 O+0 HETATM 65 N UNK 0 17.681 1.047 0.481 0.00 0.00 N+0 HETATM 66 C UNK 0 17.727 -0.255 0.979 0.00 0.00 C+0 HETATM 67 O UNK 0 16.621 -0.547 1.690 0.00 0.00 O+0 HETATM 68 C UNK 0 18.618 -1.309 0.895 0.00 0.00 C+0 HETATM 69 C UNK 0 18.845 -2.223 2.099 0.00 0.00 C+0 HETATM 70 C UNK 0 19.597 -3.362 1.409 0.00 0.00 C+0 HETATM 71 C UNK 0 19.912 -2.882 -0.026 0.00 0.00 C+0 HETATM 72 N UNK 0 19.869 -1.389 0.274 0.00 0.00 N+0 HETATM 73 C UNK 0 20.892 -0.548 -0.095 0.00 0.00 C+0 HETATM 74 O UNK 0 21.099 0.566 0.532 0.00 0.00 O+0 HETATM 75 C UNK 0 21.834 -0.804 -1.158 0.00 0.00 C+0 HETATM 76 C UNK 0 21.575 -1.724 -2.128 0.00 0.00 C+0 HETATM 77 C UNK 0 22.613 -1.933 -3.193 0.00 0.00 C+0 HETATM 78 N UNK 0 23.123 -0.260 -1.196 0.00 0.00 N+0 HETATM 79 C UNK 0 23.658 1.027 -1.058 0.00 0.00 C+0 HETATM 80 O UNK 0 22.980 2.036 -0.825 0.00 0.00 O+0 HETATM 81 C UNK 0 25.149 1.150 -1.196 0.00 0.00 C+0 HETATM 82 C UNK 0 25.820 2.001 -0.189 0.00 0.00 C+0 HETATM 83 C UNK 0 25.578 1.413 1.231 0.00 0.00 C+0 HETATM 84 C UNK 0 26.352 2.202 2.188 0.00 0.00 C+0 HETATM 85 O UNK 0 26.114 2.074 3.402 0.00 0.00 O+0 HETATM 86 O UNK 0 27.342 3.064 1.771 0.00 0.00 O+0 HETATM 87 C UNK 0 12.526 -3.377 0.914 0.00 0.00 C+0 HETATM 88 C UNK 0 14.029 -3.023 0.965 0.00 0.00 C+0 HETATM 89 C UNK 0 12.127 -3.481 2.405 0.00 0.00 C+0 HETATM 90 C UNK 0 2.437 2.454 2.302 0.00 0.00 C+0 HETATM 91 C UNK 0 2.121 1.086 2.837 0.00 0.00 C+0 HETATM 92 C UNK 0 1.364 3.452 2.523 0.00 0.00 C+0 HETATM 93 C UNK 0 -1.175 2.869 -0.450 0.00 0.00 C+0 HETATM 94 C UNK 0 -1.550 2.930 1.006 0.00 0.00 C+0 HETATM 95 C UNK 0 -0.442 4.179 -0.819 0.00 0.00 C+0 HETATM 96 C UNK 0 -9.306 -3.539 1.511 0.00 0.00 C+0 HETATM 97 C UNK 0 -8.865 -4.838 2.048 0.00 0.00 C+0 HETATM 98 C UNK 0 -8.729 -3.428 0.084 0.00 0.00 C+0 HETATM 99 C UNK 0 -12.034 0.471 0.426 0.00 0.00 C+0 HETATM 100 O UNK 0 -11.948 -0.658 -0.162 0.00 0.00 O+0 HETATM 101 N UNK 0 -12.808 1.442 -0.197 0.00 0.00 N+0 HETATM 102 C UNK 0 -13.575 1.225 -1.440 0.00 0.00 C+0 HETATM 103 C UNK 0 -12.900 0.044 -2.118 0.00 0.00 C+0 HETATM 104 O UNK 0 -11.747 0.312 -2.592 0.00 0.00 O+0 HETATM 105 N UNK 0 -13.481 -1.217 -2.215 0.00 0.00 N+0 HETATM 106 C UNK 0 -14.858 -1.620 -2.129 0.00 0.00 C+0 HETATM 107 C UNK 0 -15.047 -2.447 -3.424 0.00 0.00 C+0 HETATM 108 C UNK 0 -14.066 -3.574 -3.387 0.00 0.00 C+0 HETATM 109 C UNK 0 -14.947 -1.614 -4.646 0.00 0.00 C+0 HETATM 110 C UNK 0 -16.028 -0.547 -4.589 0.00 0.00 C+0 HETATM 111 C UNK 0 -15.161 -2.476 -0.957 0.00 0.00 C+0 HETATM 112 O UNK 0 -14.106 -2.643 -0.182 0.00 0.00 O+0 HETATM 113 N UNK 0 -16.267 -3.129 -0.498 0.00 0.00 N+0 HETATM 114 C UNK 0 -17.558 -2.758 0.104 0.00 0.00 C+0 HETATM 115 C UNK 0 -17.448 -2.436 1.521 0.00 0.00 C+0 HETATM 116 C UNK 0 -18.698 -2.115 2.231 0.00 0.00 C+0 HETATM 117 O UNK 0 -19.327 -0.990 1.738 0.00 0.00 O+0 HETATM 118 C UNK 0 -18.456 -2.065 -0.826 0.00 0.00 C+0 HETATM 119 O UNK 0 -18.442 -2.695 -2.040 0.00 0.00 O+0 HETATM 120 N UNK 0 -19.300 -0.999 -0.842 0.00 0.00 N+0 HETATM 121 C UNK 0 -19.146 0.456 -1.052 0.00 0.00 C+0 HETATM 122 C UNK 0 -19.869 0.817 -2.321 0.00 0.00 C+0 HETATM 123 C UNK 0 -19.806 2.233 -2.673 0.00 0.00 C+0 HETATM 124 N UNK 0 -20.613 2.510 -3.888 0.00 0.00 N+0 HETATM 125 C UNK 0 -17.755 0.885 -1.033 0.00 0.00 C+0 HETATM 126 O UNK 0 -17.047 -0.021 -0.324 0.00 0.00 O+0 HETATM 127 N UNK 0 -17.003 1.909 -1.519 0.00 0.00 N+0 HETATM 128 C UNK 0 -16.805 3.241 -1.136 0.00 0.00 C+0 HETATM 129 C UNK 0 -16.402 3.520 0.290 0.00 0.00 C+0 HETATM 130 C UNK 0 -17.380 3.082 1.329 0.00 0.00 C+0 HETATM 131 C UNK 0 -16.882 3.416 2.732 0.00 0.00 C+0 HETATM 132 C UNK 0 -15.543 2.747 3.031 0.00 0.00 C+0 HETATM 133 N UNK 0 -15.165 3.127 4.393 0.00 0.00 N+0 HETATM 134 C UNK 0 -15.739 3.875 -2.060 0.00 0.00 C+0 HETATM 135 O UNK 0 -15.906 5.103 -2.218 0.00 0.00 O+0 HETATM 136 O UNK 0 -14.843 3.026 -2.534 0.00 0.00 O+0 HETATM 137 C UNK 0 -13.645 2.435 -2.272 0.00 0.00 C+0 HETATM 138 C UNK 0 -12.823 2.267 -3.587 0.00 0.00 C+0 HETATM 139 H UNK 0 -10.631 2.766 4.071 0.00 0.00 H+0 HETATM 140 H UNK 0 -9.663 1.267 3.705 0.00 0.00 H+0 HETATM 141 H UNK 0 -11.355 1.148 4.372 0.00 0.00 H+0 HETATM 142 H UNK 0 -11.863 2.583 2.051 0.00 0.00 H+0 HETATM 143 H UNK 0 -10.979 -0.998 3.064 0.00 0.00 H+0 HETATM 144 H UNK 0 -9.364 -2.346 3.311 0.00 0.00 H+0 HETATM 145 H UNK 0 -7.111 -3.280 3.025 0.00 0.00 H+0 HETATM 146 H UNK 0 -5.205 -2.960 2.926 0.00 0.00 H+0 HETATM 147 H UNK 0 -3.623 -1.339 4.188 0.00 0.00 H+0 HETATM 148 H UNK 0 -4.549 0.008 3.505 0.00 0.00 H+0 HETATM 149 H UNK 0 -4.917 -0.485 5.905 0.00 0.00 H+0 HETATM 150 H UNK 0 -6.385 -3.069 5.250 0.00 0.00 H+0 HETATM 151 H UNK 0 -4.625 -3.003 5.562 0.00 0.00 H+0 HETATM 152 H UNK 0 -5.806 -2.344 6.800 0.00 0.00 H+0 HETATM 153 H UNK 0 -6.700 0.457 4.239 0.00 0.00 H+0 HETATM 154 H UNK 0 -6.978 0.259 5.967 0.00 0.00 H+0 HETATM 155 H UNK 0 -7.704 -0.977 4.880 0.00 0.00 H+0 HETATM 156 H UNK 0 -3.079 -2.172 2.231 0.00 0.00 H+0 HETATM 157 H UNK 0 -1.810 -1.590 0.598 0.00 0.00 H+0 HETATM 158 H UNK 0 -2.684 -3.388 -0.753 0.00 0.00 H+0 HETATM 159 H UNK 0 -1.577 -2.386 -1.689 0.00 0.00 H+0 HETATM 160 H UNK 0 -3.528 -3.105 -2.935 0.00 0.00 H+0 HETATM 161 H UNK 0 -4.634 -2.148 -1.915 0.00 0.00 H+0 HETATM 162 H UNK 0 -5.075 0.303 -3.401 0.00 0.00 H+0 HETATM 163 H UNK 0 -4.860 -0.873 -4.736 0.00 0.00 H+0 HETATM 164 H UNK 0 -2.912 0.533 -1.229 0.00 0.00 H+0 HETATM 165 H UNK 0 -0.326 1.692 -1.948 0.00 0.00 H+0 HETATM 166 H UNK 0 1.333 0.768 -1.323 0.00 0.00 H+0 HETATM 167 H UNK 0 3.221 3.571 0.655 0.00 0.00 H+0 HETATM 168 H UNK 0 5.069 2.752 1.692 0.00 0.00 H+0 HETATM 169 H UNK 0 6.704 0.377 1.929 0.00 0.00 H+0 HETATM 170 H UNK 0 8.543 1.544 0.974 0.00 0.00 H+0 HETATM 171 H UNK 0 7.208 2.507 1.567 0.00 0.00 H+0 HETATM 172 H UNK 0 8.222 3.548 -0.274 0.00 0.00 H+0 HETATM 173 H UNK 0 5.808 4.067 -0.158 0.00 0.00 H+0 HETATM 174 H UNK 0 5.485 2.650 -1.339 0.00 0.00 H+0 HETATM 175 H UNK 0 6.452 4.077 -1.793 0.00 0.00 H+0 HETATM 176 H UNK 0 8.786 1.215 -1.422 0.00 0.00 H+0 HETATM 177 H UNK 0 7.298 1.660 -2.411 0.00 0.00 H+0 HETATM 178 H UNK 0 8.678 2.772 -2.259 0.00 0.00 H+0 HETATM 179 H UNK 0 6.690 -0.757 -0.811 0.00 0.00 H+0 HETATM 180 H UNK 0 7.493 -3.657 0.966 0.00 0.00 H+0 HETATM 181 H UNK 0 8.112 -2.851 -1.966 0.00 0.00 H+0 HETATM 182 H UNK 0 7.630 -4.423 -1.222 0.00 0.00 H+0 HETATM 183 H UNK 0 5.793 -3.688 -1.815 0.00 0.00 H+0 HETATM 184 H UNK 0 9.682 -4.153 0.930 0.00 0.00 H+0 HETATM 185 H UNK 0 11.911 -1.411 1.290 0.00 0.00 H+0 HETATM 186 H UNK 0 12.799 -2.026 -1.541 0.00 0.00 H+0 HETATM 187 H UNK 0 14.271 0.033 -1.986 0.00 0.00 H+0 HETATM 188 H UNK 0 13.563 2.205 -3.138 0.00 0.00 H+0 HETATM 189 H UNK 0 12.111 2.263 -2.146 0.00 0.00 H+0 HETATM 190 H UNK 0 11.698 1.592 -4.395 0.00 0.00 H+0 HETATM 191 H UNK 0 10.349 0.232 -2.578 0.00 0.00 H+0 HETATM 192 H UNK 0 11.345 -1.170 -3.218 0.00 0.00 H+0 HETATM 193 H UNK 0 10.349 -0.189 -4.291 0.00 0.00 H+0 HETATM 194 H UNK 0 13.885 0.613 -4.970 0.00 0.00 H+0 HETATM 195 H UNK 0 13.418 -0.906 -3.999 0.00 0.00 H+0 HETATM 196 H UNK 0 12.466 -0.409 -5.442 0.00 0.00 H+0 HETATM 197 H UNK 0 13.729 2.533 -0.454 0.00 0.00 H+0 HETATM 198 H UNK 0 16.150 1.395 1.778 0.00 0.00 H+0 HETATM 199 H UNK 0 15.588 3.805 0.982 0.00 0.00 H+0 HETATM 200 H UNK 0 17.206 3.574 1.696 0.00 0.00 H+0 HETATM 201 H UNK 0 17.116 4.926 -0.131 0.00 0.00 H+0 HETATM 202 H UNK 0 18.398 1.576 -0.039 0.00 0.00 H+0 HETATM 203 H UNK 0 17.993 -2.141 0.204 0.00 0.00 H+0 HETATM 204 H UNK 0 17.877 -2.641 2.448 0.00 0.00 H+0 HETATM 205 H UNK 0 19.411 -1.759 2.894 0.00 0.00 H+0 HETATM 206 H UNK 0 20.560 -3.485 1.888 0.00 0.00 H+0 HETATM 207 H UNK 0 19.001 -4.291 1.380 0.00 0.00 H+0 HETATM 208 H UNK 0 19.103 -3.091 -0.696 0.00 0.00 H+0 HETATM 209 H UNK 0 20.901 -3.200 -0.315 0.00 0.00 H+0 HETATM 210 H UNK 0 20.661 -2.233 -2.184 0.00 0.00 H+0 HETATM 211 H UNK 0 23.366 -2.649 -2.860 0.00 0.00 H+0 HETATM 212 H UNK 0 23.084 -0.936 -3.437 0.00 0.00 H+0 HETATM 213 H UNK 0 22.075 -2.240 -4.110 0.00 0.00 H+0 HETATM 214 H UNK 0 23.884 -1.034 -1.361 0.00 0.00 H+0 HETATM 215 H UNK 0 25.643 0.155 -1.197 0.00 0.00 H+0 HETATM 216 H UNK 0 25.333 1.593 -2.211 0.00 0.00 H+0 HETATM 217 H UNK 0 25.526 3.031 -0.265 0.00 0.00 H+0 HETATM 218 H UNK 0 26.945 1.909 -0.349 0.00 0.00 H+0 HETATM 219 H UNK 0 24.482 1.447 1.391 0.00 0.00 H+0 HETATM 220 H UNK 0 25.906 0.349 1.283 0.00 0.00 H+0 HETATM 221 H UNK 0 28.304 2.793 1.997 0.00 0.00 H+0 HETATM 222 H UNK 0 12.315 -4.300 0.380 0.00 0.00 H+0 HETATM 223 H UNK 0 14.150 -1.919 1.101 0.00 0.00 H+0 HETATM 224 H UNK 0 14.510 -3.495 1.860 0.00 0.00 H+0 HETATM 225 H UNK 0 14.538 -3.326 0.030 0.00 0.00 H+0 HETATM 226 H UNK 0 11.104 -3.135 2.553 0.00 0.00 H+0 HETATM 227 H UNK 0 12.330 -4.481 2.782 0.00 0.00 H+0 HETATM 228 H UNK 0 12.771 -2.789 2.979 0.00 0.00 H+0 HETATM 229 H UNK 0 3.274 2.812 3.064 0.00 0.00 H+0 HETATM 230 H UNK 0 1.177 1.129 3.408 0.00 0.00 H+0 HETATM 231 H UNK 0 1.961 0.346 2.021 0.00 0.00 H+0 HETATM 232 H UNK 0 2.888 0.705 3.564 0.00 0.00 H+0 HETATM 233 H UNK 0 1.735 4.351 3.112 0.00 0.00 H+0 HETATM 234 H UNK 0 1.064 3.891 1.554 0.00 0.00 H+0 HETATM 235 H UNK 0 0.510 3.031 3.105 0.00 0.00 H+0 HETATM 236 H UNK 0 -2.086 2.858 -1.074 0.00 0.00 H+0 HETATM 237 H UNK 0 -2.654 2.815 1.085 0.00 0.00 H+0 HETATM 238 H UNK 0 -1.034 2.152 1.593 0.00 0.00 H+0 HETATM 239 H UNK 0 -1.313 3.916 1.418 0.00 0.00 H+0 HETATM 240 H UNK 0 -0.520 4.900 0.057 0.00 0.00 H+0 HETATM 241 H UNK 0 -0.949 4.672 -1.647 0.00 0.00 H+0 HETATM 242 H UNK 0 0.626 3.996 -0.963 0.00 0.00 H+0 HETATM 243 H UNK 0 -10.422 -3.516 1.421 0.00 0.00 H+0 HETATM 244 H UNK 0 -8.624 -5.580 1.218 0.00 0.00 H+0 HETATM 245 H UNK 0 -9.702 -5.315 2.660 0.00 0.00 H+0 HETATM 246 H UNK 0 -8.001 -4.821 2.698 0.00 0.00 H+0 HETATM 247 H UNK 0 -7.643 -3.120 0.137 0.00 0.00 H+0 HETATM 248 H UNK 0 -8.724 -4.409 -0.398 0.00 0.00 H+0 HETATM 249 H UNK 0 -9.247 -2.694 -0.518 0.00 0.00 H+0 HETATM 250 H UNK 0 -12.862 2.396 0.212 0.00 0.00 H+0 HETATM 251 H UNK 0 -14.556 0.839 -1.081 0.00 0.00 H+0 HETATM 252 H UNK 0 -12.794 -2.033 -2.374 0.00 0.00 H+0 HETATM 253 H UNK 0 -15.447 -0.703 -2.222 0.00 0.00 H+0 HETATM 254 H UNK 0 -16.070 -2.930 -3.351 0.00 0.00 H+0 HETATM 255 H UNK 0 -14.491 -4.465 -3.894 0.00 0.00 H+0 HETATM 256 H UNK 0 -13.864 -3.895 -2.332 0.00 0.00 H+0 HETATM 257 H UNK 0 -13.125 -3.353 -3.938 0.00 0.00 H+0 HETATM 258 H UNK 0 -15.149 -2.255 -5.526 0.00 0.00 H+0 HETATM 259 H UNK 0 -13.941 -1.182 -4.828 0.00 0.00 H+0 HETATM 260 H UNK 0 -16.860 -0.980 -3.964 0.00 0.00 H+0 HETATM 261 H UNK 0 -15.617 0.383 -4.238 0.00 0.00 H+0 HETATM 262 H UNK 0 -16.425 -0.459 -5.636 0.00 0.00 H+0 HETATM 263 H UNK 0 -16.189 -4.238 -0.557 0.00 0.00 H+0 HETATM 264 H UNK 0 -18.056 -3.854 0.167 0.00 0.00 H+0 HETATM 265 H UNK 0 -16.710 -1.611 1.762 0.00 0.00 H+0 HETATM 266 H UNK 0 -17.040 -3.369 2.038 0.00 0.00 H+0 HETATM 267 H UNK 0 -19.462 -2.941 2.152 0.00 0.00 H+0 HETATM 268 H UNK 0 -18.518 -1.871 3.325 0.00 0.00 H+0 HETATM 269 H UNK 0 -19.100 -0.142 2.201 0.00 0.00 H+0 HETATM 270 H UNK 0 -20.370 -1.219 -0.712 0.00 0.00 H+0 HETATM 271 H UNK 0 -19.751 0.977 -0.230 0.00 0.00 H+0 HETATM 272 H UNK 0 -19.523 0.136 -3.165 0.00 0.00 H+0 HETATM 273 H UNK 0 -20.963 0.564 -2.117 0.00 0.00 H+0 HETATM 274 H UNK 0 -20.151 2.880 -1.875 0.00 0.00 H+0 HETATM 275 H UNK 0 -18.749 2.489 -2.915 0.00 0.00 H+0 HETATM 276 H UNK 0 -20.119 3.285 -4.361 0.00 0.00 H+0 HETATM 277 H UNK 0 -20.574 1.636 -4.456 0.00 0.00 H+0 HETATM 278 H UNK 0 -16.388 1.616 -2.388 0.00 0.00 H+0 HETATM 279 H UNK 0 -17.758 3.795 -1.309 0.00 0.00 H+0 HETATM 280 H UNK 0 -15.366 3.158 0.510 0.00 0.00 H+0 HETATM 281 H UNK 0 -16.326 4.639 0.385 0.00 0.00 H+0 HETATM 282 H UNK 0 -18.341 3.593 1.220 0.00 0.00 H+0 HETATM 283 H UNK 0 -17.553 1.995 1.311 0.00 0.00 H+0 HETATM 284 H UNK 0 -16.840 4.503 2.914 0.00 0.00 H+0 HETATM 285 H UNK 0 -17.643 3.018 3.416 0.00 0.00 H+0 HETATM 286 H UNK 0 -14.735 3.182 2.386 0.00 0.00 H+0 HETATM 287 H UNK 0 -15.650 1.671 2.884 0.00 0.00 H+0 HETATM 288 H UNK 0 -15.988 3.039 5.004 0.00 0.00 H+0 HETATM 289 H UNK 0 -14.369 2.519 4.672 0.00 0.00 H+0 HETATM 290 H UNK 0 -13.009 3.216 -1.729 0.00 0.00 H+0 HETATM 291 H UNK 0 -13.122 1.344 -4.080 0.00 0.00 H+0 HETATM 292 H UNK 0 -13.148 3.178 -4.190 0.00 0.00 H+0 HETATM 293 H UNK 0 -11.777 2.430 -3.355 0.00 0.00 H+0 CONECT 1 2 139 140 141 CONECT 2 1 3 142 CONECT 3 2 4 99 CONECT 4 3 5 143 CONECT 5 4 6 7 CONECT 6 5 CONECT 7 5 8 96 144 CONECT 8 7 9 145 CONECT 9 8 10 11 CONECT 10 9 CONECT 11 9 12 16 146 CONECT 12 11 13 147 148 CONECT 13 12 14 15 149 CONECT 14 13 150 151 152 CONECT 15 13 153 154 155 CONECT 16 11 17 156 CONECT 17 16 18 19 CONECT 18 17 CONECT 19 17 20 25 157 CONECT 20 19 21 158 159 CONECT 21 20 22 160 161 CONECT 22 21 23 24 CONECT 23 22 162 163 CONECT 24 22 CONECT 25 19 26 164 CONECT 26 25 27 28 CONECT 27 26 CONECT 28 26 29 93 165 CONECT 29 28 30 166 CONECT 30 29 31 32 CONECT 31 30 CONECT 32 30 33 90 167 CONECT 33 32 34 168 CONECT 34 33 35 36 CONECT 35 34 CONECT 36 34 37 41 169 CONECT 37 36 38 170 171 CONECT 38 37 39 40 172 CONECT 39 38 173 174 175 CONECT 40 38 176 177 178 CONECT 41 36 42 179 CONECT 42 41 43 44 CONECT 43 42 CONECT 44 42 45 47 180 CONECT 45 44 46 181 182 CONECT 46 45 183 CONECT 47 44 48 184 CONECT 48 47 49 50 CONECT 49 48 CONECT 50 48 51 87 185 CONECT 51 50 52 186 CONECT 52 51 53 54 CONECT 53 52 CONECT 54 52 55 59 187 CONECT 55 54 56 188 189 CONECT 56 55 57 58 190 CONECT 57 56 191 192 193 CONECT 58 56 194 195 196 CONECT 59 54 60 197 CONECT 60 59 61 62 CONECT 61 60 CONECT 62 60 63 65 198 CONECT 63 62 64 199 200 CONECT 64 63 201 CONECT 65 62 66 202 CONECT 66 65 67 68 CONECT 67 66 CONECT 68 66 69 72 203 CONECT 69 68 70 204 205 CONECT 70 69 71 206 207 CONECT 71 70 72 208 209 CONECT 72 71 73 68 CONECT 73 72 74 75 CONECT 74 73 CONECT 75 73 76 78 CONECT 76 75 77 210 CONECT 77 76 211 212 213 CONECT 78 75 79 214 CONECT 79 78 80 81 CONECT 80 79 CONECT 81 79 82 215 216 CONECT 82 81 83 217 218 CONECT 83 82 84 219 220 CONECT 84 83 85 86 CONECT 85 84 CONECT 86 84 221 CONECT 87 50 88 89 222 CONECT 88 87 223 224 225 CONECT 89 87 226 227 228 CONECT 90 32 91 92 229 CONECT 91 90 230 231 232 CONECT 92 90 233 234 235 CONECT 93 28 94 95 236 CONECT 94 93 237 238 239 CONECT 95 93 240 241 242 CONECT 96 7 97 98 243 CONECT 97 96 244 245 246 CONECT 98 96 247 248 249 CONECT 99 3 100 101 CONECT 100 99 CONECT 101 99 102 250 CONECT 102 101 103 137 251 CONECT 103 102 104 105 CONECT 104 103 CONECT 105 103 106 252 CONECT 106 105 107 111 253 CONECT 107 106 108 109 254 CONECT 108 107 255 256 257 CONECT 109 107 110 258 259 CONECT 110 109 260 261 262 CONECT 111 106 112 113 CONECT 112 111 CONECT 113 111 114 263 CONECT 114 113 115 118 264 CONECT 115 114 116 265 266 CONECT 116 115 117 267 268 CONECT 117 116 269 CONECT 118 114 119 120 CONECT 119 118 CONECT 120 118 121 270 CONECT 121 120 122 125 271 CONECT 122 121 123 272 273 CONECT 123 122 124 274 275 CONECT 124 123 276 277 CONECT 125 121 126 127 CONECT 126 125 CONECT 127 125 128 278 CONECT 128 127 129 134 279 CONECT 129 128 130 280 281 CONECT 130 129 131 282 283 CONECT 131 130 132 284 285 CONECT 132 131 133 286 287 CONECT 133 132 288 289 CONECT 134 128 135 136 CONECT 135 134 CONECT 136 134 137 CONECT 137 136 138 102 290 CONECT 138 137 291 292 293 CONECT 139 1 CONECT 140 1 CONECT 141 1 CONECT 142 2 CONECT 143 4 CONECT 144 7 CONECT 145 8 CONECT 146 11 CONECT 147 12 CONECT 148 12 CONECT 149 13 CONECT 150 14 CONECT 151 14 CONECT 152 14 CONECT 153 15 CONECT 154 15 CONECT 155 15 CONECT 156 16 CONECT 157 19 CONECT 158 20 CONECT 159 20 CONECT 160 21 CONECT 161 21 CONECT 162 23 CONECT 163 23 CONECT 164 25 CONECT 165 28 CONECT 166 29 CONECT 167 32 CONECT 168 33 CONECT 169 36 CONECT 170 37 CONECT 171 37 CONECT 172 38 CONECT 173 39 CONECT 174 39 CONECT 175 39 CONECT 176 40 CONECT 177 40 CONECT 178 40 CONECT 179 41 CONECT 180 44 CONECT 181 45 CONECT 182 45 CONECT 183 46 CONECT 184 47 CONECT 185 50 CONECT 186 51 CONECT 187 54 CONECT 188 55 CONECT 189 55 CONECT 190 56 CONECT 191 57 CONECT 192 57 CONECT 193 57 CONECT 194 58 CONECT 195 58 CONECT 196 58 CONECT 197 59 CONECT 198 62 CONECT 199 63 CONECT 200 63 CONECT 201 64 CONECT 202 65 CONECT 203 68 CONECT 204 69 CONECT 205 69 CONECT 206 70 CONECT 207 70 CONECT 208 71 CONECT 209 71 CONECT 210 76 CONECT 211 77 CONECT 212 77 CONECT 213 77 CONECT 214 78 CONECT 215 81 CONECT 216 81 CONECT 217 82 CONECT 218 82 CONECT 219 83 CONECT 220 83 CONECT 221 86 CONECT 222 87 CONECT 223 88 CONECT 224 88 CONECT 225 88 CONECT 226 89 CONECT 227 89 CONECT 228 89 CONECT 229 90 CONECT 230 91 CONECT 231 91 CONECT 232 91 CONECT 233 92 CONECT 234 92 CONECT 235 92 CONECT 236 93 CONECT 237 94 CONECT 238 94 CONECT 239 94 CONECT 240 95 CONECT 241 95 CONECT 242 95 CONECT 243 96 CONECT 244 97 CONECT 245 97 CONECT 246 97 CONECT 247 98 CONECT 248 98 CONECT 249 98 CONECT 250 101 CONECT 251 102 CONECT 252 105 CONECT 253 106 CONECT 254 107 CONECT 255 108 CONECT 256 108 CONECT 257 108 CONECT 258 109 CONECT 259 109 CONECT 260 110 CONECT 261 110 CONECT 262 110 CONECT 263 113 CONECT 264 114 CONECT 265 115 CONECT 266 115 CONECT 267 116 CONECT 268 116 CONECT 269 117 CONECT 270 120 CONECT 271 121 CONECT 272 122 CONECT 273 122 CONECT 274 123 CONECT 275 123 CONECT 276 124 CONECT 277 124 CONECT 278 127 CONECT 279 128 CONECT 280 129 CONECT 281 129 CONECT 282 130 CONECT 283 130 CONECT 284 131 CONECT 285 131 CONECT 286 132 CONECT 287 132 CONECT 288 133 CONECT 289 133 CONECT 290 137 CONECT 291 138 CONECT 292 138 CONECT 293 138 MASTER 0 0 0 0 0 0 0 0 293 0 588 0 END SMILES for NP0005342 (Tolaasin A)[H]OC(=O)C([H])([H])C([H])([H])C([H])([H])C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N1C([H])([H])C([H])([H])C([H])([H])[C@@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])C(=C(\[H])C([H])([H])[H])\C(=O)N([H])[C@]1([H])C(=O)N([H])[C@]([H])(C(=O)N([H])[C@]([H])(C(=O)N([H])[C@@]([H])(C(=O)N([H])[C@]([H])(C(=O)O[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])N([H])[H])C([H])([H])C([H])([H])O[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([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])C([H])([H])C(=O)N([H])[H])C([H])(C([H])([H])[H])C([H])([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])O[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])O[H] INCHI for NP0005342 (Tolaasin A)InChI=1S/C91H155N21O26/c1-20-51(18)72-88(134)99-57(34-38-113)77(123)97-56(33-36-93)76(122)100-58(27-23-24-35-92)91(137)138-52(19)73(89(135)110-72)111-74(120)53(21-2)96-84(130)68(47(10)11)106-78(124)59(39-44(4)5)101-75(121)55(31-32-65(94)116)98-85(131)70(49(14)15)109-87(133)71(50(16)17)108-80(126)61(41-46(8)9)103-82(128)63(43-115)105-86(132)69(48(12)13)107-79(125)60(40-45(6)7)102-81(127)62(42-114)104-83(129)64-28-26-37-112(64)90(136)54(22-3)95-66(117)29-25-30-67(118)119/h21-22,44-52,55-64,68-73,113-115H,20,23-43,92-93H2,1-19H3,(H2,94,116)(H,95,117)(H,96,130)(H,97,123)(H,98,131)(H,99,134)(H,100,122)(H,101,121)(H,102,127)(H,103,128)(H,104,129)(H,105,132)(H,106,124)(H,107,125)(H,108,126)(H,109,133)(H,110,135)(H,111,120)(H,118,119)/b53-21-,54-22-/t51-,52-,55-,56-,57+,58+,59+,60-,61+,62+,63-,64+,68-,69-,70-,71-,72+,73+/m1/s1 3D Structure for NP0005342 (Tolaasin A) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms |
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| Chemical Formula | C91H155N21O26 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 1959.3620 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 1958.14521 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | 4-{[(2Z)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2R)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | 4-{[(2Z)-1-[(2S)-2-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1R)-1-{[(1R)-1-{[(1S)-1-{[(1R)-1-{[(1Z)-1-{[(3S,6R,12S,15S,16R)-3-(4-aminobutyl)-6-(2-aminoethyl)-12-[(2R)-butan-2-yl]-9-(2-hydroxyethyl)-16-methyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-15-yl]carbamoyl}prop-1-en-1-yl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-carbamoylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}-2-methylpropyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-hydroxyethyl]carbamoyl}pyrrolidin-1-yl]-1-oxobut-2-en-2-yl]carbamoyl}butanoic acid | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCC(C)C1NC(=O)C(NC(=O)C(\NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C2CCCN2C(=O)C(\NC(=O)CCCC(O)=O)=C\C)C(C)C)C(C)C)C(C)C)C(C)C)=C\C)C(C)OC(=O)C(CCCCN)NC(=O)C(CCN)NC(=O)C(CCO)NC1=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C91H155N21O26/c1-20-51(18)72-88(134)99-57(34-38-113)77(123)97-56(33-36-93)76(122)100-58(27-23-24-35-92)91(137)138-52(19)73(89(135)110-72)111-74(120)53(21-2)96-84(130)68(47(10)11)106-78(124)59(39-44(4)5)101-75(121)55(31-32-65(94)116)98-85(131)70(49(14)15)109-87(133)71(50(16)17)108-80(126)61(41-46(8)9)103-82(128)63(43-115)105-86(132)69(48(12)13)107-79(125)60(40-45(6)7)102-81(127)62(42-114)104-83(129)64-28-26-37-112(64)90(136)54(22-3)95-66(117)29-25-30-67(118)119/h21-22,44-52,55-64,68-73,113-115H,20,23-43,92-93H2,1-19H3,(H2,94,116)(H,95,117)(H,96,130)(H,97,123)(H,98,131)(H,99,134)(H,100,122)(H,101,121)(H,102,127)(H,103,128)(H,104,129)(H,105,132)(H,106,124)(H,107,125)(H,108,126)(H,109,133)(H,110,135)(H,111,120)(H,118,119)/b53-21-,54-22- | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | FLJZFCSEBDJGSB-QKYGQZSFSA-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 | NPA004692 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00043984 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78443992 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139584402 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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