1662
  -OEChem-09232115463D

 21 20  0     0  0  0  0  0  0999 V2000
    0.0587    1.0808   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2946   -0.8157    0.7273 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931   -1.4077    0.7761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1226   -0.8149   -1.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    0.0369   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    0.7824    0.1436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4782    0.7132    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -0.5555    0.4056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812    1.9348    0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2934   -0.3817   -0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1761   -0.5726   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    1.6557    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    0.5635    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488   -1.3753   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670   -0.7891    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069    2.0965    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    1.7501    1.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1516    2.8779    0.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3140    0.3260   -1.7391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8368   -1.5112    0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353   -1.4499    0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1662

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
11
18
21
2
20
3
5
25
15
9
14
10
19
16
13
4
7
8
24
22
6
12
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 0.66
11 0.66
19 0.4
2 -0.65
20 0.5
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.28
7 0.06
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 10 anion
3 3 5 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
0000067E00000001

> <PUBCHEM_MMFF94_ENERGY>
16.7866

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.72

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17703782592211668912
12897270 3 16950280672195073894
12932764 1 18343020025317104821
14128692 85 18341338880427651413
14390081 3 12829485956678695159
15310529 11 17894915135132342511
16945 1 18340761649718429488
20653085 51 12252475366920159702
20653091 64 17915735585989315329
21028194 46 9367338236862900231
21061003 4 17987784242490431378
23552423 10 18198057195454478269
23552449 11 18201150061312291609
29004967 10 17846775174673326176
528862 383 17986939946325259944

> <PUBCHEM_SHAPE_MULTIPOLES>
197.03
4.24
1.5
1.08
0.54
0.65
0.23
-2.22
-0.43
-0.32
-0.27
-0.04
-0.01
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
380.344

> <PUBCHEM_SHAPE_VOLUME>
119.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$