Showing NP-Card for SCH 643432 (NP0004674)
| Record Information | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Version | 1.0 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Created at | 2020-12-09 02:06:07 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Updated at | 2021-07-15 16:49:49 UTC | |||||||||||||||||||||||||||||||||||||||||||||||||||
| NP-MRD ID | NP0004674 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Secondary Accession Numbers | None | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Natural Product Identification | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Common Name | SCH 643432 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Provided By | NPAtlas | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Description | SCH 643432 is found in Paecilomyces. It was first documented in 2003 (PMID: 12870808). Based on a literature review very few articles have been published on SCH 643432. | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Structure |  MOL for NP0004674 (SCH 643432)
Mrv1652307012117543D
318318 0 0 0 0 999 V2000
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M END
3D MOL for NP0004674 (SCH 643432)
RDKit 3D
318318 0 0 0 0 0 0 0 0999 V2000
1.8207 5.7087 -5.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
3D SDF for NP0004674 (SCH 643432)
Mrv1652307012117543D
318318 0 0 0 0 999 V2000
1.8207 5.7087 -5.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 4.7728 -4.6998 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2246 4.6833 -3.5078 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4671 4.1726 -2.2778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3785 3.4634 -1.3692 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0972 3.2262 0.0305 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1760 2.2559 0.6144 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0365 1.4732 1.6928 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1384 0.4674 2.2903 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8710 -0.5160 3.1508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8777 -1.6357 3.4346 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5780 -2.7730 4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 -2.8155 3.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -3.8449 4.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3383 -3.7335 6.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 -5.2283 4.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 -5.9295 4.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 -5.9388 3.6179 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 -5.6100 3.6226 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0387 -7.0500 3.5695 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2157 -7.6051 2.4500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8138 -7.0284 2.7747 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0410 -7.2501 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 -7.5082 1.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 -7.2408 0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 -7.6640 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
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143317 1 0 0 0 0
146318 1 0 0 0 0
M END
> <DATABASE_ID>
NP0004674
> <DATABASE_NAME>
NP-MRD
> <SMILES>
[H]OC(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]1([H])N(C(=O)[C@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]
> <INCHI_IDENTIFIER>
InChI=1S/C98H172N24O24/c1-35-36-37-38-39-40-41-42-43-48-63(123)53(4)72(132)122-50-45-47-62(122)71(131)114-93(23,24)80(141)118-97(31,32)84(145)119-94(25,26)81(142)115-90(17,18)75(136)106-55(6)65(125)103-57(8)67(127)112-89(15,16)78(139)109-61(51-52(2)3)69(129)104-58(9)68(128)110-87(11,12)74(135)105-54(5)64(124)102-56(7)66(126)111-88(13,14)77(138)108-60(46-44-49-101-86(99)100)70(130)113-92(21,22)79(140)117-96(29,30)83(144)121-98(33,34)85(146)120-95(27,28)82(143)116-91(19,20)76(137)107-59(10)73(133)134/h52-62H,35-51H2,1-34H3,(H,102,124)(H,103,125)(H,104,129)(H,105,135)(H,106,136)(H,107,137)(H,108,138)(H,109,139)(H,110,128)(H,111,126)(H,112,127)(H,113,130)(H,114,131)(H,115,142)(H,116,143)(H,117,140)(H,118,141)(H,119,145)(H,120,146)(H,121,144)(H,133,134)(H4,99,100,101)/t53-,54-,55-,56+,57-,58+,59-,60-,61+,62+/m0/s1
> <INCHI_KEY>
NSPWXTOKHADAHM-UHFFFAOYSA-N
> <FORMULA>
C98H172N24O24
> <MOLECULAR_WEIGHT>
2070.598
> <EXACT_MASS>
2069.297632514
> <JCHEM_ACCEPTOR_COUNT>
27
> <JCHEM_ATOM_COUNT>
318
> <JCHEM_AVERAGE_POLARIZABILITY>
221.23630700412377
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
24
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_LOGP>
-1.8591363671400776
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
11.011319288181163
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6035480207988244
> <JCHEM_PKA_STRONGEST_BASIC>
12.0390046212515
> <JCHEM_POLAR_SURFACE_AREA>
718.5799999999999
> <JCHEM_REFRACTIVITY>
547.7428000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
59
> <JCHEM_RULE_OF_FIVE>
0
> <JCHEM_VEBER_RULE>
0
$$$$
3D-SDF for NP0004674 (SCH 643432)
RDKit 3D
318318 0 0 0 0 0 0 0 0999 V2000
1.8207 5.7087 -5.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 4.7728 -4.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2246 4.6833 -3.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4671 4.1726 -2.2778 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3785 3.4634 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0972 3.2262 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 2.2559 0.6144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 1.4732 1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 0.4674 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8710 -0.5160 3.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8777 -1.6357 3.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 -2.7730 4.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8178 -2.8155 3.9599 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9228 -3.8449 4.7368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3383 -3.7335 6.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 -5.2283 4.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0636 -5.9295 4.5740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 -5.9388 3.6179 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4199 -5.6100 3.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0387 -7.0500 3.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2157 -7.6051 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 -7.0284 2.7747 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0410 -7.2501 1.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1850 -7.5082 1.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 -7.2408 0.2529 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0749 -7.6640 -0.9250 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1673 -7.9218 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8064 -9.2752 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1709 -7.5463 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2464 -7.7430 -1.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2094 -7.2650 -3.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3613 -7.3375 -3.8620 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8463 -8.8272 -3.6870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8109 -7.3604 -5.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4586 -6.4298 -3.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -5.2402 -3.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 -6.8686 -4.0364 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0258 -6.1100 -3.8118 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8181 -4.6900 -4.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1523 -6.6719 -4.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2275 -6.4327 -2.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4376 -5.9093 -1.5087 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2147 -7.3429 -1.9588 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1278 -7.6723 -0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1056 -8.8342 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7318 -8.2528 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4425 -6.5383 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5984 -5.9421 0.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5392 -5.9658 1.2150 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5452 -4.8679 2.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0717 -4.8926 3.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0461 -3.6070 1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7551 -3.2802 0.3141 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9579 -2.9281 1.7360 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 -1.6362 1.1486 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5973 -0.9983 2.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -2.2747 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9506 -3.2333 -0.4898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0954 -1.9459 0.0680 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2791 -2.9379 -0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0016 -3.5648 -1.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3054 -4.0358 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0640 -2.7225 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3890 -2.7085 -2.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1626 -2.5418 -0.0613 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4376 -2.3883 -0.3852 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6230 -1.9493 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3785 -2.6620 1.3474 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0821 -3.9170 0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4518 -1.7306 1.8992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0208 -2.6076 -1.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8347 -3.6504 -2.4203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7477 -1.5037 -2.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6569 -0.8806 -3.0041 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1517 0.4404 -2.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7224 -1.3960 -4.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7312 -1.8692 -4.8910 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4979 -1.3170 -5.0286 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1197 -1.8628 -6.2431 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7702 -3.2656 -6.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 -1.0801 -7.4599 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 -2.2584 -5.9322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -3.3397 -6.2699 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 -1.1633 -5.3144 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 -1.1186 -5.1883 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3052 -2.2163 -5.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0417 0.2760 -4.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3745 1.2614 -5.2303 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0372 0.0617 -3.8882 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0167 0.7836 -3.4240 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4879 1.3790 -5.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 1.9568 -2.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 3.1331 -3.0067 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1469 1.5279 -1.5142 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 2.5261 -0.8688 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4418 2.0028 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1029 2.6303 -1.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2449 3.7848 -0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2872 3.9319 0.2657 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 4.8937 -1.0279 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9522 6.2332 -0.9436 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4550 6.7025 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4057 6.0648 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4433 5.3368 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1334 6.2682 0.1679 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7959 5.6015 1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1457 5.3914 2.3414 N 0 0 0 0 0 0 0 0 0 0 0 0
-10.0565 5.0786 0.9743 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7505 6.3201 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3019 5.4881 1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0699 7.3587 1.1190 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4350 8.3669 1.6154 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0377 8.8766 2.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 9.4809 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7713 9.1280 2.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9666 9.5066 3.7520 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4426 9.4589 2.0592 N 0 0 0 0 0 0 0 0 0 0 0 0
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M END
PDB for NP0004674 (SCH 643432)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 1.821 5.709 -5.779 0.00 0.00 C+0 HETATM 2 C UNK 0 1.349 4.773 -4.700 0.00 0.00 C+0 HETATM 3 C UNK 0 2.225 4.683 -3.508 0.00 0.00 C+0 HETATM 4 C UNK 0 1.467 4.173 -2.278 0.00 0.00 C+0 HETATM 5 C UNK 0 2.378 3.463 -1.369 0.00 0.00 C+0 HETATM 6 C UNK 0 2.097 3.226 0.031 0.00 0.00 C+0 HETATM 7 C UNK 0 1.176 2.256 0.614 0.00 0.00 C+0 HETATM 8 C UNK 0 2.037 1.473 1.693 0.00 0.00 C+0 HETATM 9 C UNK 0 1.138 0.467 2.290 0.00 0.00 C+0 HETATM 10 C UNK 0 1.871 -0.516 3.151 0.00 0.00 C+0 HETATM 11 C UNK 0 0.878 -1.636 3.435 0.00 0.00 C+0 HETATM 12 C UNK 0 1.578 -2.773 4.057 0.00 0.00 C+0 HETATM 13 O UNK 0 2.818 -2.816 3.960 0.00 0.00 O+0 HETATM 14 C UNK 0 0.923 -3.845 4.737 0.00 0.00 C+0 HETATM 15 C UNK 0 1.338 -3.733 6.219 0.00 0.00 C+0 HETATM 16 C UNK 0 0.985 -5.228 4.302 0.00 0.00 C+0 HETATM 17 O UNK 0 -0.064 -5.930 4.574 0.00 0.00 O+0 HETATM 18 N UNK 0 1.990 -5.939 3.618 0.00 0.00 N+0 HETATM 19 C UNK 0 3.420 -5.610 3.623 0.00 0.00 C+0 HETATM 20 C UNK 0 4.039 -7.050 3.570 0.00 0.00 C+0 HETATM 21 C UNK 0 3.216 -7.605 2.450 0.00 0.00 C+0 HETATM 22 C UNK 0 1.814 -7.028 2.775 0.00 0.00 C+0 HETATM 23 C UNK 0 1.041 -7.250 1.575 0.00 0.00 C+0 HETATM 24 O UNK 0 -0.185 -7.508 1.613 0.00 0.00 O+0 HETATM 25 N UNK 0 1.645 -7.241 0.253 0.00 0.00 N+0 HETATM 26 C UNK 0 1.075 -7.664 -0.925 0.00 0.00 C+0 HETATM 27 C UNK 0 2.167 -7.922 -1.983 0.00 0.00 C+0 HETATM 28 C UNK 0 0.806 -9.275 -0.424 0.00 0.00 C+0 HETATM 29 C UNK 0 -0.171 -7.546 -1.634 0.00 0.00 C+0 HETATM 30 O UNK 0 -1.246 -7.743 -1.005 0.00 0.00 O+0 HETATM 31 N UNK 0 -0.209 -7.265 -3.024 0.00 0.00 N+0 HETATM 32 C UNK 0 -1.361 -7.338 -3.862 0.00 0.00 C+0 HETATM 33 C UNK 0 -1.846 -8.827 -3.687 0.00 0.00 C+0 HETATM 34 C UNK 0 -0.811 -7.360 -5.312 0.00 0.00 C+0 HETATM 35 C UNK 0 -2.459 -6.430 -3.804 0.00 0.00 C+0 HETATM 36 O UNK 0 -2.299 -5.240 -3.484 0.00 0.00 O+0 HETATM 37 N UNK 0 -3.739 -6.869 -4.036 0.00 0.00 N+0 HETATM 38 C UNK 0 -5.026 -6.110 -3.812 0.00 0.00 C+0 HETATM 39 C UNK 0 -4.818 -4.690 -4.183 0.00 0.00 C+0 HETATM 40 C UNK 0 -6.152 -6.672 -4.622 0.00 0.00 C+0 HETATM 41 C UNK 0 -5.228 -6.433 -2.393 0.00 0.00 C+0 HETATM 42 O UNK 0 -4.438 -5.909 -1.509 0.00 0.00 O+0 HETATM 43 N UNK 0 -6.215 -7.343 -1.959 0.00 0.00 N+0 HETATM 44 C UNK 0 -6.128 -7.672 -0.508 0.00 0.00 C+0 HETATM 45 C UNK 0 -7.106 -8.834 -0.284 0.00 0.00 C+0 HETATM 46 C UNK 0 -4.732 -8.253 -0.335 0.00 0.00 C+0 HETATM 47 C UNK 0 -6.442 -6.538 0.314 0.00 0.00 C+0 HETATM 48 O UNK 0 -7.598 -5.942 0.197 0.00 0.00 O+0 HETATM 49 N UNK 0 -5.539 -5.966 1.215 0.00 0.00 N+0 HETATM 50 C UNK 0 -5.545 -4.868 2.044 0.00 0.00 C+0 HETATM 51 C UNK 0 -5.072 -4.893 3.441 0.00 0.00 C+0 HETATM 52 C UNK 0 -5.046 -3.607 1.352 0.00 0.00 C+0 HETATM 53 O UNK 0 -5.755 -3.280 0.314 0.00 0.00 O+0 HETATM 54 N UNK 0 -3.958 -2.928 1.736 0.00 0.00 N+0 HETATM 55 C UNK 0 -3.411 -1.636 1.149 0.00 0.00 C+0 HETATM 56 C UNK 0 -2.597 -0.998 2.266 0.00 0.00 C+0 HETATM 57 C UNK 0 -2.437 -2.275 0.190 0.00 0.00 C+0 HETATM 58 O UNK 0 -2.951 -3.233 -0.490 0.00 0.00 O+0 HETATM 59 N UNK 0 -1.095 -1.946 0.068 0.00 0.00 N+0 HETATM 60 C UNK 0 -0.279 -2.938 -0.550 0.00 0.00 C+0 HETATM 61 C UNK 0 -1.002 -3.565 -1.708 0.00 0.00 C+0 HETATM 62 C UNK 0 -0.305 -4.036 0.593 0.00 0.00 C+0 HETATM 63 C UNK 0 1.064 -2.723 -0.968 0.00 0.00 C+0 HETATM 64 O UNK 0 1.389 -2.708 -2.211 0.00 0.00 O+0 HETATM 65 N UNK 0 2.163 -2.542 -0.061 0.00 0.00 N+0 HETATM 66 C UNK 0 3.438 -2.388 -0.385 0.00 0.00 C+0 HETATM 67 C UNK 0 4.623 -1.949 0.343 0.00 0.00 C+0 HETATM 68 C UNK 0 5.378 -2.662 1.347 0.00 0.00 C+0 HETATM 69 C UNK 0 6.082 -3.917 0.830 0.00 0.00 C+0 HETATM 70 C UNK 0 6.452 -1.731 1.899 0.00 0.00 C+0 HETATM 71 C UNK 0 4.021 -2.608 -1.823 0.00 0.00 C+0 HETATM 72 O UNK 0 3.835 -3.650 -2.420 0.00 0.00 O+0 HETATM 73 N UNK 0 4.748 -1.504 -2.168 0.00 0.00 N+0 HETATM 74 C UNK 0 5.657 -0.881 -3.004 0.00 0.00 C+0 HETATM 75 C 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1.528 -1.514 0.00 0.00 N+0 HETATM 95 C UNK 0 -3.823 2.526 -0.869 0.00 0.00 C+0 HETATM 96 C UNK 0 -4.442 2.003 0.471 0.00 0.00 C+0 HETATM 97 C UNK 0 -5.103 2.630 -1.780 0.00 0.00 C+0 HETATM 98 C UNK 0 -3.245 3.785 -0.487 0.00 0.00 C+0 HETATM 99 O UNK 0 -2.287 3.932 0.266 0.00 0.00 O+0 HETATM 100 N UNK 0 -3.942 4.894 -1.028 0.00 0.00 N+0 HETATM 101 C UNK 0 -3.952 6.233 -0.944 0.00 0.00 C+0 HETATM 102 C UNK 0 -5.455 6.702 -0.661 0.00 0.00 C+0 HETATM 103 C UNK 0 -6.406 6.065 -1.589 0.00 0.00 C+0 HETATM 104 C UNK 0 -7.443 5.337 -0.743 0.00 0.00 C+0 HETATM 105 N UNK 0 -8.133 6.268 0.168 0.00 0.00 N+0 HETATM 106 C UNK 0 -8.796 5.601 1.230 0.00 0.00 C+0 HETATM 107 N UNK 0 -8.146 5.391 2.341 0.00 0.00 N+0 HETATM 108 N UNK 0 -10.056 5.079 0.974 0.00 0.00 N+0 HETATM 109 C UNK 0 -3.751 6.320 0.749 0.00 0.00 C+0 HETATM 110 O UNK 0 -4.302 5.488 1.379 0.00 0.00 O+0 HETATM 111 N UNK 0 -3.070 7.359 1.119 0.00 0.00 N+0 HETATM 112 C UNK 0 -2.435 8.367 1.615 0.00 0.00 C+0 HETATM 113 C UNK 0 -4.038 8.877 2.310 0.00 0.00 C+0 HETATM 114 C UNK 0 -2.613 9.481 0.382 0.00 0.00 C+0 HETATM 115 C UNK 0 -1.771 9.128 2.610 0.00 0.00 C+0 HETATM 116 O UNK 0 -1.967 9.507 3.752 0.00 0.00 O+0 HETATM 117 N UNK 0 -0.443 9.459 2.059 0.00 0.00 N+0 HETATM 118 C UNK 0 0.600 10.334 2.509 0.00 0.00 C+0 HETATM 119 C UNK 0 1.279 10.078 3.774 0.00 0.00 C+0 HETATM 120 C UNK 0 -0.112 11.696 2.548 0.00 0.00 C+0 HETATM 121 C UNK 0 1.538 10.106 1.335 0.00 0.00 C+0 HETATM 122 O UNK 0 0.923 10.127 0.162 0.00 0.00 O+0 HETATM 123 N UNK 0 2.846 9.844 1.507 0.00 0.00 N+0 HETATM 124 C UNK 0 3.805 9.284 0.551 0.00 0.00 C+0 HETATM 125 C UNK 0 5.156 9.628 0.422 0.00 0.00 C+0 HETATM 126 C UNK 0 3.059 9.064 -0.784 0.00 0.00 C+0 HETATM 127 C UNK 0 3.686 7.835 1.153 0.00 0.00 C+0 HETATM 128 O UNK 0 3.349 6.898 0.366 0.00 0.00 O+0 HETATM 129 N UNK 0 3.834 7.642 2.584 0.00 0.00 N+0 HETATM 130 C UNK 0 3.478 6.418 3.059 0.00 0.00 C+0 HETATM 131 C UNK 0 2.149 5.899 2.523 0.00 0.00 C+0 HETATM 132 C UNK 0 4.580 5.333 2.698 0.00 0.00 C+0 HETATM 133 C UNK 0 3.451 6.080 4.541 0.00 0.00 C+0 HETATM 134 O UNK 0 4.472 6.123 5.190 0.00 0.00 O+0 HETATM 135 N UNK 0 2.163 5.682 5.048 0.00 0.00 N+0 HETATM 136 C UNK 0 1.997 5.032 6.218 0.00 0.00 C+0 HETATM 137 C UNK 0 3.080 3.868 6.197 0.00 0.00 C+0 HETATM 138 C UNK 0 0.825 3.859 5.339 0.00 0.00 C+0 HETATM 139 C UNK 0 1.055 4.774 7.277 0.00 0.00 C+0 HETATM 140 O UNK 0 0.018 5.297 7.368 0.00 0.00 O+0 HETATM 141 N UNK 0 1.597 3.718 8.153 0.00 0.00 N+0 HETATM 142 C UNK 0 0.584 2.993 8.871 0.00 0.00 C+0 HETATM 143 C UNK 0 1.249 1.858 9.584 0.00 0.00 C+0 HETATM 144 C UNK 0 -0.557 3.613 9.440 0.00 0.00 C+0 HETATM 145 O UNK 0 -0.589 4.551 10.247 0.00 0.00 O+0 HETATM 146 O UNK 0 -1.882 3.141 9.065 0.00 0.00 O+0 HETATM 147 H UNK 0 1.262 5.473 -6.693 0.00 0.00 H+0 HETATM 148 H UNK 0 2.878 5.747 -5.968 0.00 0.00 H+0 HETATM 149 H UNK 0 1.444 6.763 -5.508 0.00 0.00 H+0 HETATM 150 H UNK 0 0.309 4.825 -4.515 0.00 0.00 H+0 HETATM 151 H UNK 0 1.555 3.720 -5.265 0.00 0.00 H+0 HETATM 152 H UNK 0 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H UNK 0 5.359 -1.369 -0.318 0.00 0.00 H+0 HETATM 229 H UNK 0 4.221 -0.998 0.945 0.00 0.00 H+0 HETATM 230 H UNK 0 4.778 -2.970 2.195 0.00 0.00 H+0 HETATM 231 H UNK 0 6.800 -3.623 0.019 0.00 0.00 H+0 HETATM 232 H UNK 0 5.418 -4.713 0.542 0.00 0.00 H+0 HETATM 233 H UNK 0 6.744 -4.267 1.648 0.00 0.00 H+0 HETATM 234 H UNK 0 5.948 -0.836 2.365 0.00 0.00 H+0 HETATM 235 H UNK 0 7.192 -1.406 1.174 0.00 0.00 H+0 HETATM 236 H UNK 0 6.947 -2.240 2.743 0.00 0.00 H+0 HETATM 237 H UNK 0 4.182 -0.609 -1.605 0.00 0.00 H+0 HETATM 238 H UNK 0 6.664 -1.653 -2.649 0.00 0.00 H+0 HETATM 239 H UNK 0 5.437 0.902 -1.906 0.00 0.00 H+0 HETATM 240 H UNK 0 6.395 1.156 -3.457 0.00 0.00 H+0 HETATM 241 H UNK 0 7.078 0.279 -1.998 0.00 0.00 H+0 HETATM 242 H UNK 0 3.783 -0.643 -4.548 0.00 0.00 H+0 HETATM 243 H UNK 0 4.447 -3.885 -5.554 0.00 0.00 H+0 HETATM 244 H UNK 0 4.628 -3.668 -7.361 0.00 0.00 H+0 HETATM 245 H UNK 0 5.880 -3.145 -6.246 0.00 0.00 H+0 HETATM 246 H UNK 0 3.736 -1.712 -8.366 0.00 0.00 H+0 HETATM 247 H UNK 0 4.866 -0.455 -7.632 0.00 0.00 H+0 HETATM 248 H UNK 0 3.132 -0.341 -7.332 0.00 0.00 H+0 HETATM 249 H UNK 0 2.554 -0.427 -4.825 0.00 0.00 H+0 HETATM 250 H UNK 0 0.497 -0.861 -6.512 0.00 0.00 H+0 HETATM 251 H UNK 0 -1.300 -1.987 -4.638 0.00 0.00 H+0 HETATM 252 H UNK 0 -0.034 -3.209 -4.849 0.00 0.00 H+0 HETATM 253 H UNK 0 -0.619 -2.322 -6.254 0.00 0.00 H+0 HETATM 254 H UNK 0 -0.914 -0.906 -3.362 0.00 0.00 H+0 HETATM 255 H UNK 0 -3.020 0.084 -3.436 0.00 0.00 H+0 HETATM 256 H UNK 0 -1.592 1.987 -5.132 0.00 0.00 H+0 HETATM 257 H UNK 0 -2.433 0.386 -5.481 0.00 0.00 H+0 HETATM 258 H UNK 0 -3.409 1.783 -4.725 0.00 0.00 H+0 HETATM 259 H UNK 0 -3.042 0.586 -1.219 0.00 0.00 H+0 HETATM 260 H UNK 0 -5.158 1.234 0.286 0.00 0.00 H+0 HETATM 261 H UNK 0 -4.845 2.883 0.969 0.00 0.00 H+0 HETATM 262 H UNK 0 -3.579 1.596 1.062 0.00 0.00 H+0 HETATM 263 H UNK 0 -5.962 2.858 -1.257 0.00 0.00 H+0 HETATM 264 H UNK 0 -4.802 3.039 -2.736 0.00 0.00 H+0 HETATM 265 H UNK 0 -5.243 1.482 -2.068 0.00 0.00 H+0 HETATM 266 H UNK 0 -4.544 4.527 -1.899 0.00 0.00 H+0 HETATM 267 H UNK 0 -3.300 6.989 -1.130 0.00 0.00 H+0 HETATM 268 H UNK 0 -5.428 7.785 -0.843 0.00 0.00 H+0 HETATM 269 H UNK 0 -5.686 6.542 0.390 0.00 0.00 H+0 HETATM 270 H UNK 0 -6.928 6.746 -2.245 0.00 0.00 H+0 HETATM 271 H UNK 0 -5.975 5.274 -2.215 0.00 0.00 H+0 HETATM 272 H UNK 0 -6.965 4.588 -0.049 0.00 0.00 H+0 HETATM 273 H UNK 0 -8.189 4.867 -1.365 0.00 0.00 H+0 HETATM 274 H UNK 0 -8.141 7.301 0.046 0.00 0.00 H+0 HETATM 275 H UNK 0 -8.755 4.862 3.122 0.00 0.00 H+0 HETATM 276 H UNK 0 -10.900 5.600 1.195 0.00 0.00 H+0 HETATM 277 H UNK 0 -10.124 4.095 0.547 0.00 0.00 H+0 HETATM 278 H UNK 0 -2.130 7.249 0.094 0.00 0.00 H+0 HETATM 279 H UNK 0 -3.854 9.063 3.283 0.00 0.00 H+0 HETATM 280 H UNK 0 -4.439 7.783 2.256 0.00 0.00 H+0 HETATM 281 H UNK 0 -4.415 9.445 1.561 0.00 0.00 H+0 HETATM 282 H UNK 0 -1.877 9.072 -0.303 0.00 0.00 H+0 HETATM 283 H UNK 0 -2.529 10.417 0.786 0.00 0.00 H+0 HETATM 284 H UNK 0 -3.663 9.215 0.056 0.00 0.00 H+0 HETATM 285 H UNK 0 -0.164 8.875 1.180 0.00 0.00 H+0 HETATM 286 H UNK 0 1.471 11.053 4.342 0.00 0.00 H+0 HETATM 287 H UNK 0 2.317 9.650 3.741 0.00 0.00 H+0 HETATM 288 H UNK 0 0.707 9.444 4.497 0.00 0.00 H+0 HETATM 289 H UNK 0 -1.266 11.408 2.446 0.00 0.00 H+0 HETATM 290 H UNK 0 -0.098 12.158 3.525 0.00 0.00 H+0 HETATM 291 H UNK 0 0.148 12.276 1.722 0.00 0.00 H+0 HETATM 292 H UNK 0 3.297 10.060 2.442 0.00 0.00 H+0 HETATM 293 H UNK 0 5.266 10.308 -0.534 0.00 0.00 H+0 HETATM 294 H UNK 0 5.664 10.223 1.222 0.00 0.00 H+0 HETATM 295 H UNK 0 5.843 8.774 0.116 0.00 0.00 H+0 HETATM 296 H UNK 0 2.140 8.427 -0.522 0.00 0.00 H+0 HETATM 297 H UNK 0 3.665 8.401 -1.390 0.00 0.00 H+0 HETATM 298 H UNK 0 2.786 9.994 -1.235 0.00 0.00 H+0 HETATM 299 H UNK 0 4.189 8.429 3.132 0.00 0.00 H+0 HETATM 300 H UNK 0 1.324 6.244 3.129 0.00 0.00 H+0 HETATM 301 H UNK 0 2.199 4.785 2.640 0.00 0.00 H+0 HETATM 302 H UNK 0 1.901 6.198 1.503 0.00 0.00 H+0 HETATM 303 H UNK 0 5.051 5.462 1.797 0.00 0.00 H+0 HETATM 304 H UNK 0 5.322 5.467 3.549 0.00 0.00 H+0 HETATM 305 H UNK 0 4.066 4.364 2.902 0.00 0.00 H+0 HETATM 306 H UNK 0 1.321 6.014 4.528 0.00 0.00 H+0 HETATM 307 H UNK 0 4.000 4.254 6.548 0.00 0.00 H+0 HETATM 308 H UNK 0 2.665 3.035 6.699 0.00 0.00 H+0 HETATM 309 H UNK 0 3.161 3.587 5.095 0.00 0.00 H+0 HETATM 310 H UNK 0 0.773 4.418 4.464 0.00 0.00 H+0 HETATM 311 H UNK 0 -0.032 4.154 5.984 0.00 0.00 H+0 HETATM 312 H UNK 0 1.341 3.020 5.521 0.00 0.00 H+0 HETATM 313 H UNK 0 2.599 3.607 8.225 0.00 0.00 H+0 HETATM 314 H UNK 0 0.060 2.402 7.912 0.00 0.00 H+0 HETATM 315 H UNK 0 0.505 1.198 10.011 0.00 0.00 H+0 HETATM 316 H UNK 0 1.912 2.343 10.365 0.00 0.00 H+0 HETATM 317 H UNK 0 1.935 1.359 8.845 0.00 0.00 H+0 HETATM 318 H UNK 0 -1.938 2.774 8.078 0.00 0.00 H+0 CONECT 1 2 147 148 149 CONECT 2 1 3 150 151 CONECT 3 2 4 152 153 CONECT 4 3 5 154 155 CONECT 5 4 6 156 157 CONECT 6 5 7 158 159 CONECT 7 6 8 160 161 CONECT 8 7 9 162 163 CONECT 9 8 10 164 165 CONECT 10 9 11 166 167 CONECT 11 10 12 168 169 CONECT 12 11 13 14 CONECT 13 12 CONECT 14 12 15 16 170 CONECT 15 14 171 172 173 CONECT 16 14 17 18 CONECT 17 16 CONECT 18 16 19 22 CONECT 19 18 20 174 175 CONECT 20 19 21 176 177 CONECT 21 20 22 178 179 CONECT 22 21 23 18 180 CONECT 23 22 24 25 CONECT 24 23 CONECT 25 23 26 181 CONECT 26 25 27 28 29 CONECT 27 26 182 183 184 CONECT 28 26 185 186 187 CONECT 29 26 30 31 CONECT 30 29 CONECT 31 29 32 188 CONECT 32 31 33 34 35 CONECT 33 32 189 190 191 CONECT 34 32 192 193 194 CONECT 35 32 36 37 CONECT 36 35 CONECT 37 35 38 195 CONECT 38 37 39 40 41 CONECT 39 38 196 197 198 CONECT 40 38 199 200 201 CONECT 41 38 42 43 CONECT 42 41 CONECT 43 41 44 202 CONECT 44 43 45 46 47 CONECT 45 44 203 204 205 CONECT 46 44 206 207 208 CONECT 47 44 48 49 CONECT 48 47 CONECT 49 47 50 209 CONECT 50 49 51 52 210 CONECT 51 50 211 212 213 CONECT 52 50 53 54 CONECT 53 52 CONECT 54 52 55 214 CONECT 55 54 56 57 215 CONECT 56 55 216 217 218 CONECT 57 55 58 59 CONECT 58 57 CONECT 59 57 60 219 CONECT 60 59 61 62 63 CONECT 61 60 220 221 222 CONECT 62 60 223 224 225 CONECT 63 60 64 65 CONECT 64 63 CONECT 65 63 66 226 CONECT 66 65 67 71 227 CONECT 67 66 68 228 229 CONECT 68 67 69 70 230 CONECT 69 68 231 232 233 CONECT 70 68 234 235 236 CONECT 71 66 72 73 CONECT 72 71 CONECT 73 71 74 237 CONECT 74 73 75 76 238 CONECT 75 74 239 240 241 CONECT 76 74 77 78 CONECT 77 76 CONECT 78 76 79 242 CONECT 79 78 80 81 82 CONECT 80 79 243 244 245 CONECT 81 79 246 247 248 CONECT 82 79 83 84 CONECT 83 82 CONECT 84 82 85 249 CONECT 85 84 86 87 250 CONECT 86 85 251 252 253 CONECT 87 85 88 89 CONECT 88 87 CONECT 89 87 90 254 CONECT 90 89 91 92 255 CONECT 91 90 256 257 258 CONECT 92 90 93 94 CONECT 93 92 CONECT 94 92 95 259 CONECT 95 94 96 97 98 CONECT 96 95 260 261 262 CONECT 97 95 263 264 265 CONECT 98 95 99 100 CONECT 99 98 CONECT 100 98 101 266 CONECT 101 100 102 109 267 CONECT 102 101 103 268 269 CONECT 103 102 104 270 271 CONECT 104 103 105 272 273 CONECT 105 104 106 274 CONECT 106 105 107 108 CONECT 107 106 275 CONECT 108 106 276 277 CONECT 109 101 110 111 CONECT 110 109 CONECT 111 109 112 278 CONECT 112 111 113 114 115 CONECT 113 112 279 280 281 CONECT 114 112 282 283 284 CONECT 115 112 116 117 CONECT 116 115 CONECT 117 115 118 285 CONECT 118 117 119 120 121 CONECT 119 118 286 287 288 CONECT 120 118 289 290 291 CONECT 121 118 122 123 CONECT 122 121 CONECT 123 121 124 292 CONECT 124 123 125 126 127 CONECT 125 124 293 294 295 CONECT 126 124 296 297 298 CONECT 127 124 128 129 CONECT 128 127 CONECT 129 127 130 299 CONECT 130 129 131 132 133 CONECT 131 130 300 301 302 CONECT 132 130 303 304 305 CONECT 133 130 134 135 CONECT 134 133 CONECT 135 133 136 306 CONECT 136 135 137 138 139 CONECT 137 136 307 308 309 CONECT 138 136 310 311 312 CONECT 139 136 140 141 CONECT 140 139 CONECT 141 139 142 313 CONECT 142 141 143 144 314 CONECT 143 142 315 316 317 CONECT 144 142 145 146 CONECT 145 144 CONECT 146 144 318 CONECT 147 1 CONECT 148 1 CONECT 149 1 CONECT 150 2 CONECT 151 2 CONECT 152 3 CONECT 153 3 CONECT 154 4 CONECT 155 4 CONECT 156 5 CONECT 157 5 CONECT 158 6 CONECT 159 6 CONECT 160 7 CONECT 161 7 CONECT 162 8 CONECT 163 8 CONECT 164 9 CONECT 165 9 CONECT 166 10 CONECT 167 10 CONECT 168 11 CONECT 169 11 CONECT 170 14 CONECT 171 15 CONECT 172 15 CONECT 173 15 CONECT 174 19 CONECT 175 19 CONECT 176 20 CONECT 177 20 CONECT 178 21 CONECT 179 21 CONECT 180 22 CONECT 181 25 CONECT 182 27 CONECT 183 27 CONECT 184 27 CONECT 185 28 CONECT 186 28 CONECT 187 28 CONECT 188 31 CONECT 189 33 CONECT 190 33 CONECT 191 33 CONECT 192 34 CONECT 193 34 CONECT 194 34 CONECT 195 37 CONECT 196 39 CONECT 197 39 CONECT 198 39 CONECT 199 40 CONECT 200 40 CONECT 201 40 CONECT 202 43 CONECT 203 45 CONECT 204 45 CONECT 205 45 CONECT 206 46 CONECT 207 46 CONECT 208 46 CONECT 209 49 CONECT 210 50 CONECT 211 51 CONECT 212 51 CONECT 213 51 CONECT 214 54 CONECT 215 55 CONECT 216 56 CONECT 217 56 CONECT 218 56 CONECT 219 59 CONECT 220 61 CONECT 221 61 CONECT 222 61 CONECT 223 62 CONECT 224 62 CONECT 225 62 CONECT 226 65 CONECT 227 66 CONECT 228 67 CONECT 229 67 CONECT 230 68 CONECT 231 69 CONECT 232 69 CONECT 233 69 CONECT 234 70 CONECT 235 70 CONECT 236 70 CONECT 237 73 CONECT 238 74 CONECT 239 75 CONECT 240 75 CONECT 241 75 CONECT 242 78 CONECT 243 80 CONECT 244 80 CONECT 245 80 CONECT 246 81 CONECT 247 81 CONECT 248 81 CONECT 249 84 CONECT 250 85 CONECT 251 86 CONECT 252 86 CONECT 253 86 CONECT 254 89 CONECT 255 90 CONECT 256 91 CONECT 257 91 CONECT 258 91 CONECT 259 94 CONECT 260 96 CONECT 261 96 CONECT 262 96 CONECT 263 97 CONECT 264 97 CONECT 265 97 CONECT 266 100 CONECT 267 101 CONECT 268 102 CONECT 269 102 CONECT 270 103 CONECT 271 103 CONECT 272 104 CONECT 273 104 CONECT 274 105 CONECT 275 107 CONECT 276 108 CONECT 277 108 CONECT 278 111 CONECT 279 113 CONECT 280 113 CONECT 281 113 CONECT 282 114 CONECT 283 114 CONECT 284 114 CONECT 285 117 CONECT 286 119 CONECT 287 119 CONECT 288 119 CONECT 289 120 CONECT 290 120 CONECT 291 120 CONECT 292 123 CONECT 293 125 CONECT 294 125 CONECT 295 125 CONECT 296 126 CONECT 297 126 CONECT 298 126 CONECT 299 129 CONECT 300 131 CONECT 301 131 CONECT 302 131 CONECT 303 132 CONECT 304 132 CONECT 305 132 CONECT 306 135 CONECT 307 137 CONECT 308 137 CONECT 309 137 CONECT 310 138 CONECT 311 138 CONECT 312 138 CONECT 313 141 CONECT 314 142 CONECT 315 143 CONECT 316 143 CONECT 317 143 CONECT 318 146 MASTER 0 0 0 0 0 0 0 0 318 0 636 0 END SMILES for NP0004674 (SCH 643432)[H]OC(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)C(N([H])C(=O)[C@]1([H])N(C(=O)[C@]([H])(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[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])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=N[H])N([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H] INCHI for NP0004674 (SCH 643432)InChI=1S/C98H172N24O24/c1-35-36-37-38-39-40-41-42-43-48-63(123)53(4)72(132)122-50-45-47-62(122)71(131)114-93(23,24)80(141)118-97(31,32)84(145)119-94(25,26)81(142)115-90(17,18)75(136)106-55(6)65(125)103-57(8)67(127)112-89(15,16)78(139)109-61(51-52(2)3)69(129)104-58(9)68(128)110-87(11,12)74(135)105-54(5)64(124)102-56(7)66(126)111-88(13,14)77(138)108-60(46-44-49-101-86(99)100)70(130)113-92(21,22)79(140)117-96(29,30)83(144)121-98(33,34)85(146)120-95(27,28)82(143)116-91(19,20)76(137)107-59(10)73(133)134/h52-62H,35-51H2,1-34H3,(H,102,124)(H,103,125)(H,104,129)(H,105,135)(H,106,136)(H,107,137)(H,108,138)(H,109,139)(H,110,128)(H,111,126)(H,112,127)(H,113,130)(H,114,131)(H,115,142)(H,116,143)(H,117,140)(H,118,141)(H,119,145)(H,120,146)(H,121,144)(H,133,134)(H4,99,100,101)/t53-,54-,55-,56+,57-,58+,59-,60-,61+,62+/m0/s1 3D Structure for NP0004674 (SCH 643432) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Synonyms | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemical Formula | C98H172N24O24 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Average Mass | 2070.5980 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Monoisotopic Mass | 2069.29763 Da | |||||||||||||||||||||||||||||||||||||||||||||||||||
| IUPAC Name | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Traditional Name | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| CAS Registry Number | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| SMILES | CCCCCCCCCCCC(=O)C(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(CCCNC(N)=N)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)C(O)=O | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Identifier | InChI=1S/C98H172N24O24/c1-35-36-37-38-39-40-41-42-43-48-63(123)53(4)72(132)122-50-45-47-62(122)71(131)114-93(23,24)80(141)118-97(31,32)84(145)119-94(25,26)81(142)115-90(17,18)75(136)106-55(6)65(125)103-57(8)67(127)112-89(15,16)78(139)109-61(51-52(2)3)69(129)104-58(9)68(128)110-87(11,12)74(135)105-54(5)64(124)102-56(7)66(126)111-88(13,14)77(138)108-60(46-44-49-101-86(99)100)70(130)113-92(21,22)79(140)117-96(29,30)83(144)121-98(33,34)85(146)120-95(27,28)82(143)116-91(19,20)76(137)107-59(10)73(133)134/h52-62H,35-51H2,1-34H3,(H,102,124)(H,103,125)(H,104,129)(H,105,135)(H,106,136)(H,107,137)(H,108,138)(H,109,139)(H,110,128)(H,111,126)(H,112,127)(H,113,130)(H,114,131)(H,115,142)(H,116,143)(H,117,140)(H,118,141)(H,119,145)(H,120,146)(H,121,144)(H,133,134)(H4,99,100,101) | |||||||||||||||||||||||||||||||||||||||||||||||||||
| InChI Key | NSPWXTOKHADAHM-UHFFFAOYSA-N | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Experimental Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Predicted Spectra | ||||||||||||||||||||||||||||||||||||||||||||||||||||
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| Chemical Shift Submissions | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Not Available | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| Species of Origin |
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| Species Where Detected |
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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 | NPA017743 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| HMDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| DrugBank ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Phenol Explorer Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| FoodDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KNApSAcK ID | C00014919 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Chemspider ID | 78444367 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| KEGG Compound ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BioCyc ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| BiGG ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Wikipedia Link | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| METLIN ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PubChem Compound | 139588037 | |||||||||||||||||||||||||||||||||||||||||||||||||||
| PDB ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| ChEBI ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| Good Scents ID | Not Available | |||||||||||||||||||||||||||||||||||||||||||||||||||
| References | ||||||||||||||||||||||||||||||||||||||||||||||||||||
| General References |
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