5971
 OpenBabel05082101303D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.8823   -0.1792   -0.4451 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -0.1386    0.6294 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5379    0.9352    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794    0.3479   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3090   -0.8190   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120   -0.1462    0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0548    1.5609   -0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8069    1.5974    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    0.9215   -1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2194   -1.1797   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.4338    0.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5971

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
11
9
15
7
14
1
13
8
10
5
12
4
3
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.27
10 0.15
11 0.15
2 -0.55
3 0.38
4 -0.29
5 -0.3
6 0.57
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_CONFORMER_ID>
0000175300000009

>  <PUBCHEM_MMFF94_ENERGY>
5.6574

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18333448737884398582
139733 1 8070032194107205449
14390081 3 13117998907213289422
16714656 1 18411981364461964071
20096714 4 13695879116322461764
23552423 10 17970342616234874410
29004967 10 16845572015397679394
5460574 1 10447928373526597188

>  <PUBCHEM_SHAPE_MULTIPOLES>
122.35
4.1
0.91
0.75
1.57
0.04
-0.02
-0.87
-0.77
-0.34
0
0.08
0
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
213.779

>  <PUBCHEM_SHAPE_VOLUME>
81

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
