12121
  -OEChem-06042102343D

 21 21  0     0  0  0  0  0  0999 V2000
    3.7760   -0.4278   -0.2345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041   -0.2210    1.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1397    0.2543   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0391   -0.6579    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5514    0.0591   -0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187   -0.8409   -0.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3222    1.5324   -0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5010    0.6202    0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    1.7154    0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9572   -1.8285    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -0.2054    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    0.9481   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -0.7858   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3582   -1.8383   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    2.3936   -0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    0.7758    0.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0019    2.7104    0.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7169   -2.5855   -0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -2.2829    1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9986   -1.5317   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957   -0.5983    0.5066 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  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12121

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.14
11 0.66
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.5
3 -0.14
4 -0.14
5 0.2
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 11 anion
6 3 4 6 7 8 9 rings

> <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>
00002F5900000002

> <PUBCHEM_MMFF94_ENERGY>
21.4581

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.356

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272649073462784721
124424 183 17559951018285850774
12932764 1 17676205741144237764
13024252 1 15213307387302076093
14128692 85 18041282174424256671
16945 1 18339370669110329341
19422 9 18260554403050856390
20645464 45 17632580409429795068
20653091 64 18116719718787987813
20715346 28 17847057783495087596
20871998 184 18201722864073709999
21040471 1 18123765149054992541
22445834 79 17968657103664056106
23402539 116 18271236137266801861
23552423 10 17971200463196139341
369184 2 18411131407571782697
75552 356 18410857650682828069

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.88
1.6
0.88
2.86
0.22
0.11
-1.76
0.62
-1.47
0.04
0.41
-0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.367

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
