ContaminantDB: Showing structure for CHEM023366: 3,6-Dimethoxy-4-phenanthrenol

617472
  -OEChem-09042102183D

33 35  0     0  0  0  0  0  0999 V2000
    1.0694   -2.0546    0.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.7893    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5668   -2.0602    0.0559 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.3684    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315    0.3168    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3568    1.6291    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643    1.5283   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5403   -0.7733    0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008    2.7997   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886    2.7501   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -0.8819    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7589    1.7133    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686    1.5124   -0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9336   -0.6755    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836   -0.8835    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5431    0.5684    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744    0.3143   -0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1322   -2.3958   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9903   -1.9867   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0864    3.7730   -0.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3383    3.6864   -0.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -1.8634    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    2.6807    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4288    2.4428   -0.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251    0.6578    0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6550    0.3919   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -2.6713    0.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7948   -1.7213   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -2.6640   -1.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6852   -3.3073   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4027   -1.4547    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3690   -3.0130    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3323   -1.5631   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 27  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
617472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.15
18 0.28
19 0.28
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.45
3 -0.36
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
6 4 5 6 7 9 10 rings
6 4 6 8 12 14 16 rings
6 5 7 11 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00096C0000000001

> <PUBCHEM_MMFF94_ENERGY>
86.54

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.494

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18410293601160295882
10616163 171 18267867189924907286
10967382 1 18193555798902653080
11132069 177 18337664231142782048
11578080 2 17559650963254751513
11806522 49 18336262456933226421
12032990 46 18411139121248507366
12403259 226 18410851023759494832
12553582 1 18264202509184895587
12596599 1 17987536839194101387
13140716 1 18339918217073689592
138480 1 14807692750031539529
14178342 30 18339068320223652712
14790565 3 17832714847384915845
14863182 85 18265339593581904190
14866123 147 17837496254434033721
15196674 1 18410291410763449953
15352361 1 18410572890088018327
15442244 35 18411420583509433145
15536298 74 18413667998382866832
16945 1 18120931707516458056
17492 89 18411418423020018543
17804303 29 18268713805483292132
19141452 34 18341052913490246561
19591789 44 18410856551060943702
200 152 18201431545643659007
20281475 54 18411142428400062833
20645477 70 18118675750564703431
20871998 22 18411983589228701525
21267235 1 18410018766139370547
21279426 13 18335129879138190079
21307412 95 17840876165693883343
21501502 16 18409733954031288065
21634736 98 18335707105109215814
221490 88 18408891758336745938
23184049 29 18337669720105496940
2334 1 18409727399995421496
23379529 103 18271817769890669694
23463225 33 18409729568869607356
23559900 14 18340478951303884376
2748010 2 18410002243584955068
2871803 45 18261384577147774275
335352 9 18194682566567119093
5104073 3 18412823568783170097
54173680 148 18266740173452914824
7364860 26 18196089073703949353
8809292 202 18262522489661152770
9709674 26 18335704991627051779

> <PUBCHEM_SHAPE_MULTIPOLES>
373.4
7.79
3.18
0.66
2.56
0.41
0.04
-6.1
0.38
-0.39
0.27
-0.2
-0.09
0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
832.132

> <PUBCHEM_SHAPE_VOLUME>
200.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM023366: 3,6-Dimethoxy-4-phenanthrenol

Structure for CHEM023366: 3,6-Dimethoxy-4-phenanthrenol