126041
  -OEChem-04262413413D

 20 20  0     1  0  0  0  0  0999 V2000
   -2.8708    0.1741   -0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143   -1.4334   -0.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5155   -0.7553    0.7278 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7088    0.8279   -0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6965    0.0193    0.8562 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3830    1.4875    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4929    1.6541   -0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6163   -0.2866    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.5111   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8366   -1.1764    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -0.1114    1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1649    1.8904    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920    2.0902    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.4110   -1.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7941    2.7042   -0.7367 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5402   -1.6686    1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.7248   -0.5011 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -2.1436   -0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1554   -1.3317    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5463   -0.1580   -0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
 10 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>
126041

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 0.06
16 0.4
2 -0.57
20 0.5
3 -0.82
4 -0.7
5 0.43
7 0.25
8 0.44
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001EC5900000001

> <PUBCHEM_MMFF94_ENERGY>
15.9578

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17762924072718407312
13024252 1 16299812831792554952
14128692 85 18341891939192715798
16945 1 18201443540690835568
18185500 45 18412546547698126430
20653085 51 13190907429031010086
21040471 1 17829332736774341456
23211744 25 17191233444259097217
23552423 10 18265897054145199231
29004967 10 18187369864901421440
369184 2 15553875577623996930

> <PUBCHEM_SHAPE_MULTIPOLES>
184.09
3.3
1.59
0.89
0.33
0.42
0.02
-1.27
-0.27
0.15
-0.24
-0.09
0.02
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
368.642

> <PUBCHEM_SHAPE_VOLUME>
106

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$