3080
  -OEChem-04192412203D

 14 13  0     1  0  0  0  0  0999 V2000
    0.0764   -1.7134    0.2234 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7538    0.0602   -0.2710 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.0941   -0.2929 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0526    0.0614   -0.2482 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1838    0.7690    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3323    0.7287    0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464    0.0951   -1.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1723    1.8249    0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    0.7378    1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4101    0.6924    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598    1.7814   -0.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0937   -1.5225    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5598    0.9056    0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -0.8418   -0.0309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  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  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3080

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.41
12 0.18
13 0.18
14 0.4
2 -0.41
3 -0.68
4 0.23
5 0.23
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00000C0800000001

> <PUBCHEM_MMFF94_ENERGY>
9.3793

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18334577979154523557
20096714 4 18412825789355231184
21040471 1 18337106860193349626
23552449 11 17752754741423769731
29004967 10 18186525375900259753
5460574 1 8286202751253999493

> <PUBCHEM_SHAPE_MULTIPOLES>
125.31
3.32
1.39
0.7
0.85
0.79
0.01
-0.64
-0.44
-0.16
0.16
0.06
0.01
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
200.462

> <PUBCHEM_SHAPE_VOLUME>
90.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$