14090
  -OEChem-04262421493D

 16 16  0     0  0  0  0  0  0999 V2000
    1.8354   -1.5784    0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996    0.8441   -0.5222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0846   -0.1755    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    1.1376    0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9870   -1.2281   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179    1.3980    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -0.9678   -0.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    0.3454   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3414   -0.4472    0.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3384    0.6718    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224    1.9827    0.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6461   -2.2586   -0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2808    2.4204    0.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0579   -1.7873   -0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854    0.5481   -0.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2300    1.2654    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14090

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
1
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.51
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.06
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.48

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings

> <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>
0000370A00000002

> <PUBCHEM_MMFF94_ENERGY>
22.6665

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.226

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339631364818782937
12897270 3 18412824724261279556
12932764 1 17632287995240057035
13380535 21 18340219517461085274
14325111 11 18410573946718447489
14390081 3 18341609334618572296
15775835 57 18410299081485571217
16945 1 18340480170641956329
19973954 147 18339361851178369728
20653085 51 18195256520289815729
20871998 184 18129666429904039079
21040471 1 18340762650451058233
23552423 10 18263360308931895171
2748010 2 18339079281153693343
3248919 1 18336816524693910555
369184 2 16081361964522932977
5084963 1 18127965304710296675
7364860 26 18271240509285143386

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.34
1.53
0.64
1.49
0.11
0
-0.64
0.38
-0.16
-0.01
0.06
-0.03
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.725

> <PUBCHEM_SHAPE_VOLUME>
109.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$