23549492
  -OEChem-04162410153D

 14 13  0     0  0  0  0  0  0999 V2000
   -0.6360    0.2867   -0.6726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659    0.7967   -0.3805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435   -0.0607    0.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1902   -1.2266   -0.0913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1725    0.7068    0.4173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    0.2414    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454   -0.6046   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6727   -0.1398    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1505    1.8005    0.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2232    0.2974    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    0.2255   -0.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1681   -1.0545   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3114   -1.3560    0.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3962   -1.7775    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23549492

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
15
23
16
11
21
1
20
6
22
7
17
8
5
12
13
14
10
9
19
18
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.28
14 0.4
4 -0.4
5 0.48
6 -0.2
7 0.2
8 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0167563400000002

> <PUBCHEM_MMFF94_ENERGY>
-3.7962

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8790885181336069490
12932764 1 17604140450424772896
14325111 11 18334012766154205336
14390081 3 8935003672104593463
20211469 26 18131063870659800071
21293036 1 14418138434541593889
22485316 2 18410569578768343026
5460574 1 15697710446333095308

> <PUBCHEM_SHAPE_MULTIPOLES>
141.16
6.46
0.93
0.7
1.12
0.14
0
2.46
-0.02
-0.46
0
-0.06
-0.04
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.528

> <PUBCHEM_SHAPE_VOLUME>
92.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$