5282108
  -OEChem-10271500243D

 34 34  0     1  0  0  0  0  0999 V2000
   -3.3167    0.0257    1.4638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4047    1.1448   -0.2755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -0.1002   -0.5860 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0192    0.9926    1.1361 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8163   -0.3036    1.3074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -1.4163   -0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    1.2533   -1.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    2.4660   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -1.4852    0.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.0556    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6812   -2.6435   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0034   -0.0071   -0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2837    0.0374    0.2353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5533    0.0917   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3196   -0.0882   -1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    1.0162    1.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6716    1.8449    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9001   -0.5317    2.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386   -0.1547    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    2.0868   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    0.3481   -1.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1085    1.4329   -2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2710    3.3301   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0969    2.5745   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1455    2.5290    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -2.4434    0.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -0.0677    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347   -2.5111   -2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595   -2.8391   -0.6867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -3.5365   -0.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533    0.0029   -1.6062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1652    0.9275   -0.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0973   -0.8484   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    0.2442   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282108

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
18
5
17
12
6
8
16
20
10
3
13
19
4
14
9
11
7
1
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.14
13 0.49
14 0.06
26 0.15
27 0.15
3 0.28
31 0.15
5 0.14
6 -0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
6 2 3 4 5 6 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0050993C00000002

> <PUBCHEM_MMFF94_ENERGY>
24.8382

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411129225775817242
10980938 120 18411985762714210045
11471102 22 18336819818970691586
116883 192 18048594820345329621
12346645 6 18409165527946805924
12932764 1 17775293737924646993
13134695 92 18189035569278041532
13296908 3 16805609191924112457
14251717 144 18412537704798495983
15490181 7 17832713747951376396
15501101 241 18200306607203011018
15775835 57 17988352775542660665
16945 1 18040422309455934550
18186145 218 17632583755699922377
20559304 39 18342460322406490545
20645477 70 18334292055198589695
20708731 107 18341060626819039190
20871998 22 18194964037206703086
21501502 16 18042967760246934899
21524375 3 17830748912014430852
21730867 7 18408045125824883951
230 275 18131355240808611465
2748010 2 17836071282979973358
276578 36 18341615961985049672
3060560 45 18341338880438169085
3248919 1 18410017624300328331
3250762 1 17548404913554465046
430814 3 17243870257373719220
7364860 26 17775005635233435991
81228 2 17614001789667420293
81539 233 17531819072528009580

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.85
2.16
1.25
8.36
0.38
0.17
-0.33
0.92
-1.64
-0.67
-0.42
-0.03
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
561.081

> <PUBCHEM_SHAPE_VOLUME>
167

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
