12177
  -OEChem-10271505343D

 17 16  0     0  0  0  0  0  0999 V2000
    2.7991    0.1305    0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    0.1913   -0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.6836   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4501   -0.0658   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -0.0639    0.7429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5435   -1.5586   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.6829    0.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5791    0.9428   -1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313   -0.7205   -1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5756    1.7682   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189   -0.8402    1.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8702    0.8457    1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8249   -0.3968    0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947   -1.9252    0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1632   -1.8891   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -2.0413   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319    1.7825    0.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12177

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.15
17 0.06
2 0.14
3 -0.29
4 -0.12
6 0.14
7 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00002F9100000001

> <PUBCHEM_MMFF94_ENERGY>
2.0602

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18040995184920729353
11062470 55 12973882619720621165
14325111 11 18411416232717897316
14390081 3 15482669078600288505
16714656 1 18336261331577980972
21040471 1 18339920519281401662
29004967 10 18333736797146304577
5460574 1 10303816492327814844

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
3.8
1.11
0.76
0.49
0.46
0.02
-0.43
0.79
-0.29
-0.06
0.31
-0.01
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
250.663

> <PUBCHEM_SHAPE_VOLUME>
88.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
