95560
  -OEChem-10101916013D

 26 26  0     1  0  0  0  0  0999 V2000
   -3.0699   -1.2733    0.3131 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238    0.2220   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    1.2679    0.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4656   -1.1966    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    0.9868   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9052   -1.4736   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993    0.4934    0.2214 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8676   -0.4271    0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8389    1.9036   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3855   -0.5031   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    0.2888   -1.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9403    1.2845    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    2.2735   -0.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -1.9465   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -1.3346    1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078    1.7139    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    1.1203   -1.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9657   -1.4829   -1.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -2.4692    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486    0.3926    1.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8776   -0.6171   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9150   -0.5161    1.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    2.1261   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469    2.6608    0.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178    2.0243    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4637   -0.5063   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
95560

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
13
9
6
12
1
14
2
10
8
7
11
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
26 0.06
7 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_CONFORMER_ID>
0001754800000004

> <PUBCHEM_MMFF94_ENERGY>
10.496

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340757191647910418
12897270 3 18409726283314279237
12932764 1 17531811221106083540
13380535 21 18268443342734163109
14128692 85 18340211803952873390
14325111 11 18410573985441809348
16945 1 18341888649252937950
17990270 104 18339361864321870870
19973954 147 18410856521038091324
20201158 50 18408882949343107987
20653091 64 18260544502998076600
21040471 1 18411698816144303944
21501502 16 18408888399471814793
23552423 10 18261959552661120508
25610 137 18263932192659618885
2748010 2 18341047406956869436
29004967 10 18272086054937618802
3248919 1 18340195293871844612
5084963 1 18343584057517836864

> <PUBCHEM_SHAPE_MULTIPOLES>
199.93
4.39
1.8
0.67
0.54
0.21
0.01
-0.73
-0.08
0.34
0.01
-0.01
0
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
386.706

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$