12150
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.9437    0.7685   -0.4791 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -0.5086    0.2609 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6322    0.4530   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963   -0.2743   -0.2786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2647    1.4268    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1852   -0.8439   -0.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    1.1036    0.3306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1588   -1.1672   -0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0557   -0.1933    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -0.7647    1.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8172   -1.0703   -1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8832    0.1795   -0.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    2.4387    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8303   -1.6319   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    1.8665    0.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966   -2.1793   -0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547   -1.4044    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964    0.0749    1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990   -1.3542    1.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991   -1.4467    0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6 14  1  0  0  0  0
  7  9  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12150

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
6
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.36
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.53
20 0.45
3 0.08
4 0.28
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 donor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00002F7600000005

>  <PUBCHEM_MMFF94_ENERGY>
31.6971

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18130784564098137905
11769659 78 17676202511239264459
12932764 1 17967537839582061804
14325111 11 18413112740378359964
15310529 11 17458343056660356052
16945 1 18273215296112674991
20645464 45 17275092921579630642
21040471 1 18127702529910617804
23402655 69 18127400161089559597
23552423 10 18046628085821088669
2748010 2 17983309135665546551
29004967 10 16226051102132247364
369184 2 18409724058457981240
5084963 1 17988935430980076702

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.38
1.32
0.84
0.74
0.19
0.12
-0.93
0.88
-0.3
-0.01
0.41
-0.1
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.637

>  <PUBCHEM_SHAPE_VOLUME>
113.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
