64969
  -OEChem-06042102353D

 23 23  0     1  0  0  0  0  0999 V2000
   -1.6995   -1.4607   -1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -0.8272    0.4580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    0.6492   -0.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4146    1.7886    0.0197 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4975   -1.4796    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    0.7245    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.7150   -0.2219 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8858    0.0104    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2429   -1.2841    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669   -0.2961   -0.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299   -0.5839   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9964    2.0440   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.2496    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    1.7554    1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115    0.8792   -1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -2.0989    1.0448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108   -0.0687   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    2.3105   -1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278    2.6367    0.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9093    2.2099   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8648    1.6587    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    1.7574   -0.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -2.3055   -1.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64969

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
11
14
13
15
17
6
5
12
9
18
3
7
16
4
8
10
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.04
11 0.66
12 0.26
16 0.15
17 0.15
2 -0.57
21 0.36
22 0.36
23 0.5
3 0.05
4 -0.99
5 -0.57
6 0.18
7 0.33
8 -0.33
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 4 cation
1 4 donor
3 1 2 11 anion
3 3 5 10 cation
5 3 5 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0000FDC900000001

> <PUBCHEM_MMFF94_ENERGY>
11.1965

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18261109716030030029
12932764 1 18060135474509671049
14128692 85 18343581845815277682
15310529 11 18410013255917713425
15775835 57 18261684666153893972
16945 1 18337950215834886898
17844478 74 18260840331723978435
19422 9 18270973439512523715
19973954 147 18335139782373074589
23552423 10 18408318891192814963
25610 137 18117005579242643489
369184 2 10231752293036172613
5084963 1 18413672409055680688
9939556 21 18410856520990651021

> <PUBCHEM_SHAPE_MULTIPOLES>
220.27
4.6
1.86
0.85
1.05
0.5
0.01
-0.5
0.43
-0.29
0.19
0.11
-0.09
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.705

> <PUBCHEM_SHAPE_VOLUME>
130.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
