10045
  -OEChem-04262402283D

 21 20  0     1  0  0  0  0  0999 V2000
   -1.4698    1.2488    0.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.0283   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8631    0.0406   -0.4542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3951    1.2148   -0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050   -0.0607    1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3389   -1.2871   -0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7371   -1.1281   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8924    0.0807   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.2917   -1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    1.1735   -0.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    2.1377   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1972    0.8002    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474   -0.0354    1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2584   -0.9711    1.9381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -1.2837   -0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9088   -2.2051   -0.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.3410   -1.6436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -1.0143   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -2.0902   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8498   -1.1531    1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3724    1.2835   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10045

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
21 0.4
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
4 2 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0000273D00000001

> <PUBCHEM_MMFF94_ENERGY>
16.9742

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14317869227729584978
16714656 1 17836371818847236324
20096714 4 18261396602644655629
21040471 1 18123180213016159885
24536 1 18338781364984131869
29004967 10 18121233231305379099
5943 1 17268673869490754738

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.09
1.41
1.06
0.62
0
-0.47
-0.07
0.23
-0.07
0.25
-0.32
-0.06
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.939

> <PUBCHEM_SHAPE_VOLUME>
90.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$