79764
  -OEChem-05102410073D

 23 22  0     0  0  0  0  0  0999 V2000
   -1.8649    0.0095    0.0031 Si  0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -0.9056    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.2695    0.0013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0887    0.6101   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -0.9721   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -1.0834    1.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0219    1.4825    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -0.4900   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766    0.0795   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0472    1.2500   -0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0664    1.2567    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0435   -0.3602   -2.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -1.8544   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2596   -1.3083   -1.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1734   -1.4074    1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4995   -1.9758    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8862   -0.5430    2.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8325    2.0696    0.9939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8831    2.1348   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    1.1541    0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822   -1.1054   -0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624   -1.1348    0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2236   -0.5433    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
79764

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.32
2 -0.65
23 0.5
3 -0.57
4 -0.08
5 -0.08
6 -0.08
7 -0.08
8 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 2 3 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0001379400000001

> <PUBCHEM_MMFF94_ENERGY>
3.1051

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

> <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17749103426405691910
12932764 1 17988368168890176168
13024252 1 11386365946333578971
14325111 11 18411138043412293060
14577589 140 18342742871029975847
15775835 57 18060421338953462189
20645464 45 18187371982636789843
20653085 51 18200596895726913105
3248919 1 18114174276476477132
369184 2 18412546526497499155

> <PUBCHEM_SHAPE_MULTIPOLES>
191.69
5.33
1.38
1.17
3.88
0.23
-0.04
0.4
0.02
-0.55
0.05
-1.07
-0.52
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
332.609

> <PUBCHEM_SHAPE_VOLUME>
127.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$