6604828
  -OEChem-04262400413D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.6925   -1.7248    0.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5047   -1.2406   -1.4000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7634   -0.4907    1.2342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -0.8285   -0.9881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872    1.1046   -1.1238 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    0.9214    0.9419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.5082    0.2516 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0362    0.5471    1.1477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    0.8945    0.1962 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8237    1.4279   -0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763   -0.8932   -0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.2259    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1989   -0.3800    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0567    1.3584    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7180    1.7957    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4150    1.2758   -1.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    2.4851   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265    0.2403   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189    0.2897    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    0.8916    0.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737   -2.6434    0.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078   -1.2266    1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6604828

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.27
11 0.66
12 0.66
18 0.36
19 0.36
2 -0.57
20 0.36
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.9
6 -0.99
7 0.33
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 11 anion
3 3 4 12 anion
5 5 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0064C81C00000001

> <PUBCHEM_MMFF94_ENERGY>
20.3541

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.932

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9424592955832930965
13024252 1 15719684155690504728
15310529 11 16950859006890063548
16945 1 18263370204615491041
20653085 51 12324519775593027350
20711983 138 17773610321034573086
21922407 69 17558830830237222920
23235687 12 18410569591779962416
23552423 10 17823991231945344397
29004967 10 17972877243944944289
369184 2 16486967367192186073

> <PUBCHEM_SHAPE_MULTIPOLES>
213.52
3.29
1.5
1.3
1.5
0.17
0.07
0.88
-0.48
-0.64
0.19
-0.02
0.05
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
441.118

> <PUBCHEM_SHAPE_VOLUME>
123.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$