ContaminantDB: Showing structure for CHEM045516: 9H-carbazol-4-ol

104251
  -OEChem-10101916293D

23 25  0     0  0  0  0  0  0999 V2000
    1.4713   -2.5062    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2457    1.8225    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6387   -0.2245    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877   -0.3405    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9458    1.1364    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3107    0.9529    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6988   -1.1552    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6837   -1.4301    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858    1.2135   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0192   -0.6911   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936    0.6744   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0616   -1.1855   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5531    0.1177   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    2.8298    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -2.4610   -0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    2.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0692    2.2284   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8433   -1.4003   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    1.0144   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549   -2.0224   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269    0.2864   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5511   -2.6797    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104251

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 0.15
17 0.15
18 0.15
19 0.15
2 0.03
20 0.15
21 0.15
22 0.15
23 0.45
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
1 2 donor
5 2 3 4 5 6 rings
6 3 5 7 9 11 12 rings
6 4 6 8 10 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0001973B00000001

> <PUBCHEM_MMFF94_ENERGY>
31.9507

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.625

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410006641594679309
10967382 1 18410575101858817831
10980938 120 18410293605444226538
11132069 177 18410567414057340224
11471102 20 18410569591516069005
12032990 46 18410862074383124383
12382932 28 18413106147566436147
13140716 1 18410854403719344152
13221675 6 18411419513904112919
13380535 21 18410304592070718451
13380535 76 18408601487082455218
13897977 150 18410570686764377861
14144814 61 18411138026237620841
14325111 11 18410575114749260801
15196674 1 18410855477313325222
15219456 202 18410009935818420293
15442244 35 18123753058373615315
15536298 74 18343865515662662388
16945 1 18338516339647989540
17844478 74 17967821539557559941
17990270 104 18339080393566339434
193761 8 18050568439221415460
19591789 44 15523785702599962085
200 152 18131059472676404207
20201158 50 18409165506545919739
20645477 70 18341045234041346311
21267235 1 18410865360075635119
21501502 16 18410292488715741273
22721475 48 18410578370318341611
2334 1 18194683893537628000
23402655 69 18341321228829639429
23463225 33 18408039619676836328
23552423 10 18334860519272509127
23559900 14 18268706126609281018
2748010 2 18266178511957910412
2871803 45 18337383963310558743
3312278 4 18412267246106768953
335352 9 18122343480166551709
5104073 3 18410855468728659881
528886 8 18411132575929358008
53812653 166 18343016731082496280
57096353 35 18267022932492816381
69090 78 18413384341794839439
7364860 26 18342739564147997790
8809292 202 18260271875216581131
9709674 26 18410859867007876311

> <PUBCHEM_SHAPE_MULTIPOLES>
277.26
5.45
2.03
0.6
0.93
0.44
0
0.07
0
-0.41
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.742

> <PUBCHEM_SHAPE_VOLUME>
146.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045516: 9H-carbazol-4-ol

Structure for CHEM045516: 9H-carbazol-4-ol