7915
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -0.0180    0.6469    0.2476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2981   -1.2379   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1506    0.0717   -0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3489    0.9559   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -1.3389    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -0.0300    0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324    0.9323   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    0.0391   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637    0.5657   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792    1.9720   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5025    1.0393    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833   -1.6445    0.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853   -2.0813   -0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0236   -1.4253    1.2578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1925    1.6545   -0.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101    1.4421    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    0.3836   -0.1811 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  7  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7915

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3
6
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
6 0.66
7 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001EEB00000004

>  <PUBCHEM_MMFF94_ENERGY>
13.5847

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272086123420082496
20096714 4 18410295782955657293
21040471 1 18410856551055142732
23552423 10 18334577927689015862
24536 1 18338221717702389910
29004967 10 17458354013127306672
5460574 1 9079116652662354133

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.18
1.36
0.62
0.36
0.31
-0.01
-0.94
-0.01
-0.24
0.03
-0.04
0
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
240.282

>  <PUBCHEM_SHAPE_VOLUME>
85.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
