443178
  -OEChem-04192401113D

 27 27  0     1  0  0  0  0  0999 V2000
    1.6118    1.8966    0.4682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8645    0.0386    0.2664 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1162    0.8086   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3860    0.8980   -0.5261 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2903   -1.3819    0.3996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9801   -0.3970   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096   -1.4253    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376   -0.0054   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790   -0.4842   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2214    0.6392    1.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -0.5872   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6939    0.5612    1.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325    1.8202   -0.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2437    0.3122   -1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8962    1.2219   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -2.0498   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6315   -1.8141    1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727   -2.3523    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9018    0.2531    0.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -0.2969   -1.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -1.4719    0.3038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0905    0.1543    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9734    1.7007    1.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    0.5694    0.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628    2.0989    0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9059   -0.6105   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -1.0519   -1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
443178

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
6
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 0.14
11 -0.3
18 0.15
2 0.14
25 0.4
26 0.15
27 0.15
4 0.42
5 0.14
6 -0.28
7 -0.29
8 -0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0006C32A00000001

> <PUBCHEM_MMFF94_ENERGY>
13.3116

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18113621174777518630
10857977 72 16660651773482849979
12932764 1 18410292501922526645
14325111 11 18336548312734432965
14993402 34 18341608213711366030
15775835 57 18341902887227994033
16945 1 18333729104738597074
17844478 74 17313114020693493629
18511873 20 18130795512038431721
19026448 4 16271924904897054022
20201158 50 18040432157425878995
20715346 28 17531245123068358293
21040471 1 18044943608411429828
23235685 24 18113059341446963990
23402655 69 18043791123348278149
2748010 2 18044945811798490734
29004967 10 17749395827742260827
3248919 1 17203611488730098157
5084963 1 17822295729365355243
528886 8 18334011674937243139
63268167 104 18335416829280480291

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.9
1.46
0.96
0.65
0.14
0.08
-0.09
-0.24
-0.59
-0.16
0.61
0.06
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
436.992

> <PUBCHEM_SHAPE_VOLUME>
131.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$