12506
  -OEChem-09042103283D

 22 22  0     1  0  0  0  0  0999 V2000
   -1.3608    1.0294   -0.1986 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    0.2737    0.3088 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426   -1.0641   -0.6215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315   -0.1962    0.4767 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1717   -1.1576    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -0.2178    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7516    0.9929   -0.5524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -0.6989    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858   -0.0369   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    1.0755    0.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9880    0.0437    1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2732   -1.9361    0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0416   -1.6437   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2136   -0.6254   -0.3992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6652    0.0450    1.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8149    0.9033   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334    1.9269   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -0.8483   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640   -1.6454    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.2168    1.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    1.9947   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5335    0.8170    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12506

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
14
2
9
15
13
27
22
20
8
7
16
23
12
19
26
18
25
11
5
17
21
4
24
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
10 0.06
2 -0.43
3 -0.57
4 0.28
7 0.28
8 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 1 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000030DA00000001

> <PUBCHEM_MMFF94_ENERGY>
14.0962

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410852153114509924
11062470 55 18410855481629404577
12897270 3 18410855438743074063
12932764 1 18186803547704221978
14325111 11 18410573980946213122
14390081 3 18334010579609728289
18186145 218 18341900658050069296
20201158 50 18343021094742719626
20279233 1 18412545418316990858
20645477 70 18060139791142052342
20653085 51 18335991865382713945
20871998 184 18268999850537717151
3248919 1 17489591134314651018

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
6.32
1.21
0.7
2.49
0.04
-0.01
0.83
-0.2
-0.07
-0.09
0.02
-0.01
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
367.001

> <PUBCHEM_SHAPE_VOLUME>
114.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$