11525
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.6702   -0.1247   -0.2381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4904    0.1395    0.3736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6679   -1.1389    0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354    1.2941   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -1.2423   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7945    1.2517    0.3418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530   -0.0460   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729   -0.1335   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068    0.4536    1.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2920   -2.0342    0.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3202   -1.1249    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    2.2519    0.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6115    1.2493   -1.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535   -1.2773   -1.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -2.1512   -0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    1.3207    1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666    2.0859   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -0.8921   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624    0.7762   -0.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3356   -0.4924   -1.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11525

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
5 0.06
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
00002D0500000003

>  <PUBCHEM_MMFF94_ENERGY>
9.045

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18341606006192841959
16714656 1 18408328786850238396
18185500 45 16965478968096617219
21040471 1 18335700589121633721
21293036 1 18335985358317168101
23235685 24 18334858311759695149
23552423 10 18045791082795105414
29004967 10 18343589533511357995
5084963 1 18413105069561410105

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
2.97
1.4
0.75
0.14
0.09
-0.03
-0.12
0.56
-0.06
-0.07
0.14
-0.05
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
308.325

>  <PUBCHEM_SHAPE_VOLUME>
95.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
