6321405
  -OEChem-12171809323D

 29 30  0     1  0  0  0  0  0999 V2000
   -2.4805   -0.1842   -0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.1989    0.7756 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6343   -0.6297   -0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340    0.8361   -0.9714 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3789    0.6185    0.1780 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7359    0.8596    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432    1.2900   -1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596    1.5781    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5961   -1.3070    1.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0715   -1.5774   -1.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9981   -1.2851   -0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.9859   -1.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7548    1.3631    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    0.4006    2.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1837    1.5569    2.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8304    2.3808   -1.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2107    0.9702   -1.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1276    2.6483    0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.4796    0.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.8132    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1765   -0.9037    2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2105   -2.0638    1.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541   -1.7343   -2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2455   -2.5570   -1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342   -1.2227   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5932   -1.3713   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -0.7439    0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -2.2953    0.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1317    0.3995   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  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 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6321405

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
29 0.4
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 10 11 hydrophobe
7 2 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006074FD00000001

> <PUBCHEM_MMFF94_ENERGY>
55.4944

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 15071481356354144803
13024252 1 17027999531656663502
137420 1 9210390678702044632
16945 1 18337954493485137750
21040471 1 17843955077482233333
29004967 10 17700971042005384670
369184 2 17610074368925246494
5084963 1 18334571326350551685
68250623 7 18266444567912494002

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
1.97
1.75
1.56
0.42
0.03
0.28
0.19
-0.12
-0.4
-0.12
0.08
0.32
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.996

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$