9274
  -OEChem-05032423233D

 20 19  0     0  0  0  0  0  0999 V2000
    0.0906    1.4001   -2.0058 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5077    2.2484    1.3356 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    0.8564    0.0466 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    0.2051    0.4557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -0.4702    0.1719 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9847   -0.8541   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3512   -0.3856   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -1.2490    0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9755   -1.7511    0.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3009   -1.7080   -0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -0.5325   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    0.3318    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034   -0.0486   -1.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732   -2.0668   -0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0008   -0.3970    0.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1812   -1.5650    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0495   -1.7224   -0.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -2.4854   -0.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8193   -2.1055    1.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1776    1.8106   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9274

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
2 -0.68
20 0.18
3 1.47
4 -0.55
5 -0.55
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0000243A00000001

> <PUBCHEM_MMFF94_ENERGY>
0.3328

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
14128692 85 18260837037199102279
14390081 3 9295021162734922371
14817 1 10797053981291184341
20711978 78 17912338099454973753
20711985 344 17750497499701806365
23418878 81 16955931294309968413
23552449 11 17772758405718153289
68419 9 17906781038707481749
76951 1 17622472818090038589

> <PUBCHEM_SHAPE_MULTIPOLES>
185.03
4.16
2.27
1.43
1.16
0.64
-0.73
-4.03
0.56
-0.82
0.47
0.01
1.19
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.602

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$