104766
  -OEChem-04262400483D

 23 23  0     1  0  0  0  0  0999 V2000
   -3.1263   -0.1818    0.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318    1.1728   -0.3521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0191    1.7596    0.1756 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -1.0564    0.0123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6811   -1.0562   -1.5623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0397   -0.3671   -0.4537 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1940    0.4252   -0.8919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.4882    0.3493 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4934   -1.3327    0.5929 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018   -0.4798    1.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    0.5401    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    0.0879   -0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384    1.4305   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7116   -0.0895   -1.7132 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.4954    0.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0434   -2.1642    0.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -1.7643    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0381    0.0928    2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.0972    1.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -1.7283   -1.9756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9011   -0.3915   -2.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194    0.3917    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1528    0.9311   -0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 22  1  0  0  0  0
  2 12  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
104766

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
4
3
2
6
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
11 0.66
12 0.66
2 -0.65
20 0.36
21 0.36
22 0.5
23 0.5
3 -0.57
4 -0.57
5 -0.99
6 0.33
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 11 anion
3 2 4 12 anion
5 6 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>
0001993E00000001

> <PUBCHEM_MMFF94_ENERGY>
19.7774

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.783

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 14996289123363707593
10922523 26 18199749137759624390
11062470 55 11384111929710250667
12138202 97 17489868228461565581
12716758 59 17632286848399432018
12932764 1 17917990607249986160
13024252 1 11746926616391172195
14325111 11 18333735693134046192
15310529 11 18343585157061041514
15775835 57 18273501177678527409
16945 1 18341604966562803810
18511873 20 18127971906286072522
20645464 45 17749105634272070208
20653085 51 18270977742753210720
20711983 171 18271812276352716757
23235685 24 18040432221850141617
3248919 1 18261945340957222906
369184 2 18202281420164615890
5084963 1 18130784555766653273
528886 8 18407758149079495706

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
4.25
1.31
1.1
1.54
0.11
-0.18
0.68
-0.01
-0.07
0.09
-0.38
-0.23
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
450.918

> <PUBCHEM_SHAPE_VOLUME>
126.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$