13880
  -OEChem-12292206203D

 21 21  0     0  0  0  0  0  0999 V2000
    1.8478   -1.3375   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.7288    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0357    0.6457   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6229    0.3662    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6106    1.3511    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -0.9816    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9575    0.9883   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3289   -1.3445   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3166   -0.3595   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8580   -0.1088    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527    0.0517   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3451    2.4053   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2771   -1.8008    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103    1.7287    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    1.7552   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -2.3937   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -0.6420   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665    1.6575   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0442    0.7411    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6592   -0.1040   -1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -0.9056    0.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13880

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.69
11 0.3
12 0.15
13 0.15
14 0.37
15 0.15
16 0.15
17 0.15
18 0.37
2 -0.55
3 -0.73
4 0.12
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 donor
1 3 donor
6 4 5 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>
3

> <PUBCHEM_CONFORMER_ID>
0000363800000001

> <PUBCHEM_MMFF94_ENERGY>
25.764

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.345

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412821387124834400
11062470 55 18410292518769969332
12932764 1 17203034236182127050
13024252 1 15574713599735457689
13380535 76 18410011026787911022
14144814 61 18409448063838382960
14325111 11 18410855421494613601
15775835 57 18335704901337409721
20201158 50 18342176665333114430
20645464 45 18060144236448553311
20871998 184 18201724006788445631
23402539 116 18201431489814404581
23402655 69 18270103610320451637
23552423 10 18260548978253798015
3312278 4 18411139147181939099
369184 2 18343864403223928225
6333449 129 18413105065472086637
75552 356 18410013260112466991

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
6.57
1.36
0.59
5.75
0.12
0
-0.18
0
-0.71
0
-0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.073

> <PUBCHEM_SHAPE_VOLUME>
121.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$