7288
 OpenBabel05082101303D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0001    1.6783    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111   -0.3624   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110   -0.3629    0.6463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -0.7008    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301   -0.7004   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    0.2236   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -1.2751   -1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5066    0.2227    1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -1.2760    1.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -1.2578   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6654    0.2094    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8593   -1.3100    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.3089   -1.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6658    0.2101   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0221   -1.2580    0.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7288

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
3 0.06
4 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001C7800000004

>  <PUBCHEM_MMFF94_ENERGY>
1.3688

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223230723840874275
21040471 1 17545612153714127844
23552449 1 18268705000916516272
23552449 11 18270674397760642451
29004967 10 18410578417563157395
5943 1 17244746335854035388

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
2.77
1.2
0.78
0
0.54
0
-1.22
0
0
0
0
-0.09
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
205.251

>  <PUBCHEM_SHAPE_VOLUME>
78.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
