4696
  -OEChem-04242412453D

 17 18  0     1  0  0  0  0  0999 V2000
   -2.2444   -0.0459   -0.7798 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    1.1113    0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181   -1.5752    0.9822 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -0.2475   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -0.5655   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3823   -1.0842   -0.2818 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2038    0.8103    0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2199    1.1670   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8198    1.6631    0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1891   -1.1500   -0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660   -0.0835   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4113   -1.9107   -1.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7417    1.0066    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    1.9161   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6584    2.7085    0.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -2.1751   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677   -2.2775    0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4696

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.56
10 -0.14
11 0.71
15 0.15
16 0.15
17 0.4
2 -0.23
3 -0.68
4 -0.57
5 -0.14
6 0.7
7 0.08
8 0.42
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
5 2 5 7 10 11 rings
6 1 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000125800000001

> <PUBCHEM_MMFF94_ENERGY>
15.683

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.594

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11043972561939861463
12897270 3 18342171163617074044
13024252 1 13045947888859884309
13380535 76 18268144266849559255
16945 1 18411416172440662108
21040471 1 18195529194672905796
23235685 24 18339355258509227805
23402655 69 17982150250985689421
23552423 10 18261392295008495140
241688 4 15893635377817955059
2748010 2 18268423718928393468
29004967 10 18341054119895937378
369184 2 16443347559190983316
5084963 1 17749668588203967278
528886 8 18342450405205476905

> <PUBCHEM_SHAPE_MULTIPOLES>
202.9
3.57
1.62
0.72
1.78
0.06
0.04
-0.01
-0.13
-0.68
0.21
-0.24
-0.14
0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.544

> <PUBCHEM_SHAPE_VOLUME>
110.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$