78316
  -OEChem-12282221383D

 21 21  0     0  0  0  0  0  0999 V2000
    1.8921    1.4510   -0.8501 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -0.5717    0.0587 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159    0.2396    0.4127 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -0.2515    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084    1.0156    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249   -1.1986   -0.3628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239   -1.9766    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0660    1.3359    0.4443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5825   -0.8783   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0708    0.4456   -0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.3889    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0111    1.7686    0.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -2.1913   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435   -2.6162   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415   -2.3105    1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102   -2.0751    0.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3945    2.3202    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3125   -1.6144   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    0.6379    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930   -0.4820    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.9032    0.2581 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  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  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
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78316

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
5
4
8
7
6
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.69
11 -0.15
12 0.15
13 0.15
17 0.15
18 0.15
19 0.15
2 -0.48
20 0.37
21 0.37
3 -0.8
4 0.12
5 -0.15
6 -0.15
7 0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 donor
6 4 5 6 8 9 11 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>
2

> <PUBCHEM_CONFORMER_ID>
000131EC00000002

> <PUBCHEM_MMFF94_ENERGY>
46.3885

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18340769329209638493
14325111 11 18413389812971231784
14390081 3 18273213101368698865
15775835 57 18343025466861366441
16945 1 18410578409205168853
20871998 184 17846499291939629887
21040471 1 18272089349103629809
23552423 10 18337110077319364415
2748010 2 17977103453046290229
3248919 1 18186521016218310443
369184 2 16515682273267058809
5084963 1 18340206276161184369
7364860 26 18129661881470362318
8030462 33 18343015588636870231

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
4.52
1.68
0.73
0.71
0.35
0.03
-0.55
-0.04
0.21
-0.01
0.05
-0.08
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
432.533

> <PUBCHEM_SHAPE_VOLUME>
119

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$