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193325
  -OEChem-10081923383D

25 24  0     1  0  0  0  0  0999 V2000
    1.6810    1.2890    1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081    0.7727    1.7053 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    1.1709   -1.5349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1123   -1.7452    0.3531 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5150   -1.5105    0.1702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9311    0.9898   -1.1202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6219   -0.8065    0.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724    0.2323    0.6155 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4208    0.5758    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8128    0.0063   -0.7217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2433   -0.5000   -0.3189 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3016   -0.3199   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166   -0.1546   -0.4221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1507   -0.6637    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162    1.5366   -0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3417   -0.8265   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.6385   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442    0.4982   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7593   -0.4436   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537    0.9810    1.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    1.4607    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    1.9148   -1.0555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -2.4241   -0.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0313   -2.2255   -0.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8848    1.2139   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3 10  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193325

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
37
12
40
19
32
11
15
26
17
33
29
27
3
39
35
41
2
10
38
36
25
28
34
20
8
31
23
4
7
16
22
9
30
21
6
24
5
18
14
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.28
11 0.34
12 0.28
13 0.66
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
25 0.5
3 -0.68
4 -0.68
5 -0.68
6 -0.65
7 -0.57
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0002F32D00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1336

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.062

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 17632300094257836691
11031198 65 14490190492651520482
12716758 59 18336820974564891875
12932764 1 18272649103617298311
13214271 11 9511167543352116467
13549 16 17968374524901907742
14115302 16 18340215175328380966
16945 1 17346885537230345887
17834072 14 17846204519606695696
18186145 218 18343577447869129817
20201158 50 17775286057995679238
20653085 51 17676493843234361077
20671657 53 18273220768365305148
5084963 1 18408326587832264151
81228 2 16915405224197888424
81539 233 17915446415122768280
9939556 21 18040721410725435126

> <PUBCHEM_SHAPE_MULTIPOLES>
226.45
5.5
1.32
1.26
0.14
0.05
0.3
-1.75
0.7
-0.3
-0.46
-0.07
0.31
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
435.027

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

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Structure for #<Compound:0xac3c858c>