10836
  -OEChem-04252402393D

 26 26  0     1  0  0  0  0  0999 V2000
   -3.2594    0.1452   -0.0484 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554    0.2856   -0.4459 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9478   -0.2401    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -0.1763    0.3513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5928    1.7557   -0.7726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1290   -1.2584   -0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2439    0.9629    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -1.2371    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -1.1997   -0.5727 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6039    1.0217    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2264   -0.0596   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6793   -0.2950   -1.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -1.2882    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1325    0.3172    1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6049    1.8970   -1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6621    2.3868    0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3206    2.1299   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534    0.4416   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -2.1496   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714    1.8091    1.1649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6498   -1.3618    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2180   -1.5083    1.2869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1721   -1.9462   -0.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9737   -2.0413   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    1.9090    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2853   -0.0138   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10836

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
5
7
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 -0.15
11 -0.15
18 0.36
19 0.15
2 0.27
20 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 -0.14
6 -0.15
7 -0.15
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 1 donor
6 4 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00002A5400000001

> <PUBCHEM_MMFF94_ENERGY>
21.5113

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410568474809098377
12897270 3 18409443670187065861
12932764 1 18115028498168930739
14325111 11 18412825797871156857
14993402 34 14779266418914809330
15219456 202 18412541002911210521
15310529 11 18343015562729838527
15775835 57 18131350860021019500
16945 1 18131340912987447044
17844478 74 18410015442145783393
18175812 5 18411136956959562759
19973954 147 18337388240702281588
20201158 50 18412545396647053547
20645477 70 18131347462892059079
21293036 1 18343591750278868244
21501502 16 18190459367973843584
22802520 49 18267299824787186916
23402539 116 17968085447748661022
23402655 69 18272084976864099237
5084963 1 18409451379627085864
57812782 119 18408880733050007054
8030462 33 17167861920119184273

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
5.63
1.52
0.84
2.2
0.17
0
-0.97
0.24
0.16
0.21
-0.01
0.09
0.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.145

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$