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10209
  -OEChem-10191919373D

23 24  0     0  0  0  0  0  0999 V2000
   -1.4304   -2.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280    2.9761    0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.7019    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6762    0.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357   -0.0650   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3310    1.6444   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    1.2799   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3194   -1.6806    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    1.0144   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836   -0.4316    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662   -1.3162    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0241    0.0287   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    2.0549   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992   -2.7442   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    2.0465   -0.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7278   -1.0150    0.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1304    0.4525   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -1.0192   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359   -2.0825   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0729    0.3111   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7799   -2.9002    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    3.1276    0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10209

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.15
21 0.15
22 0.45
23 0.45
5 -0.14
6 0.08
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
33

> <PUBCHEM_CONFORMER_ID>
000027E100000001

> <PUBCHEM_MMFF94_ENERGY>
43.1447

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.324

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516442668980998
11206711 2 18193279593929825908
11471102 20 18410006663459373375
12032990 46 18410300198324806683
12382932 28 18339920514917960242
12524768 44 18342462529819272678
13140716 1 18050568748548822985
14648413 74 18047752886522271601
16945 1 18410575114754269220
17844478 74 17968104109687400177
193761 8 17690279738818763687
20201158 50 18408884044385584643
20510252 161 18199746951542383560
20588541 1 18411421734412786883
20871998 184 18129095636891539598
21501502 16 18267026046634184272
2334 1 18050287265003185314
23402539 116 18271230651939417575
23463225 33 18409450271409355426
23552423 10 18261394502648110998
23559900 14 18270964523930635054
241688 4 18338235959856297721
2748010 2 18338515214477288965
5084963 1 17986385594716783194
528886 8 18411695530135756458
53812653 166 18198902711269445432
7364860 26 18053383485346722169

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.18
2.41
0.6
0.27
0.74
0
-1.07
0
0.21
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
564.078

> <PUBCHEM_SHAPE_VOLUME>
139.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Showing structure for #

Structure for #<Compound:0xb16cd278>