637920
 OpenBabel05082101313D

 14 13  0  0  0  0  0  0  0  0999 V2000
    1.6529    1.1540    0.1339 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3528    0.0487   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    0.0942   -0.0782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3466   -0.0099    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.2270    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909   -0.0600   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5327    0.0703   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173   -0.0264    1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -1.3514    1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6619   -1.2464   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -2.0581   -0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367   -0.0422   -1.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    0.7974    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2464   -0.9750    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637920

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
2 -0.14
3 0.49
4 -0.29
5 0.06
6 0.14
7 0.15
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
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>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0009BBE000000003

>  <PUBCHEM_MMFF94_ENERGY>
9.0994

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10087336933801218462
14390081 3 18130224964462164449
20096714 4 18059014011399081568
21040471 1 18265617773970571358
23552449 11 18334566915340004650
24536 1 17240772808284400509
29004967 10 18187367627197034368
5460574 1 9295293832970173205

>  <PUBCHEM_SHAPE_MULTIPOLES>
117.61
3.39
1.03
0.68
1.85
0.02
-0.02
0.36
0.18
-0.72
0.05
0.06
0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
210.642

>  <PUBCHEM_SHAPE_VOLUME>
76.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
