371717
  -OEChem-05231302143D

 25 24  0     0  0  0  0  0  0999 V2000
   -0.2929   -1.8797    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0736    1.4234    0.0095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945   -0.4849    0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4946    0.1607   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.0334   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -0.9135   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6322    1.0364    1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9924    0.1943    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336   -0.6870    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5223    0.1169   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4261    0.4491   -2.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6318    1.4481   -1.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311    1.8829   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.5554    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5441   -1.5493   -0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5806   -0.4478   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9431    1.8860    1.2571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6443    1.4515    1.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4467    0.4544    2.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2126   -1.3209    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1981   -1.3360   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2052   -2.0649   -0.9465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884   -0.5520   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    0.7513   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949    0.7655    0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
371717

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
7
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.44
2 -0.57
22 0.4
3 -0.32
4 0.3
8 0.57
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
4 4 5 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
0005AC0500000001

> <PUBCHEM_MMFF94_ENERGY>
24.1676

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16190006607113233597
12932764 1 18041001709244856344
13024252 1 15140960660260294473
14325111 11 18410856538481509666
15310529 11 17313101938866009440
15775835 57 18259704471423855790
16945 1 18410290354169937539
19837323 101 15266236726006612225
23235685 24 18272088270850586737
23552423 10 18044935916130433326
29004967 10 18410295783293228528
3248919 1 18059570248708814462
369184 2 18342455919911791000
5084963 1 18334575767256896065

> <PUBCHEM_SHAPE_MULTIPOLES>
189.08
4.24
1.42
0.93
3.19
0.25
0
0.11
0.02
-0.4
0
-0.56
-0.34
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
355.621

> <PUBCHEM_SHAPE_VOLUME>
118.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$