346286
 OpenBabel05082101313D

 21 21  0  0  1  0  0  0  0  0999 V2000
    2.0892   -0.2988    0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855    1.9091   -0.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2526   -0.7620   -0.4826 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1567   -0.3350   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -2.2824   -0.5998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987    0.9023   -0.7142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0329   -1.1731    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    1.3017   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3510   -0.7736    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7928    0.4638    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    1.0480    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6185   -0.3384   -1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010   -2.7105   -1.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2792   -2.7877    0.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   -2.5234   -0.9266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352    1.5480   -1.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7283   -2.1347    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2654    2.2583   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329   -1.4239    1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8198    0.7736    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    1.2618    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
346286

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
4
6
9
2
5
8
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 0.66
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.06
3 0.42
4 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 4 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000548AE00000004

>  <PUBCHEM_MMFF94_ENERGY>
34.1472

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17967822669096775843
12326174 3 17632022931586735342
12524768 44 18334860506656691103
12696612 119 18261109698987590204
14648413 74 18337955584438680816
15219456 202 18410857629102555010
15775835 57 17703501207313493280
16945 1 18411138000452018719
17990270 104 18338515244452317650
18380122 1 18336270140645653747
19973954 147 18340208483864240129
20201158 50 18339357466043147291
20645464 45 18335697209077401795
20871998 184 18121507018369920043
21040471 1 17752208279897081935
21501502 16 18410572885756023827
23388829 49 17689999359438632215
23552423 10 17823151059223031919
241688 4 17548699578075100624
2748010 2 18261117340018986775
369184 2 17676475177327461721
5084963 1 18272929405925466723

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
3.7
1.97
0.88
0.8
0.22
0.01
-0.59
0.58
-1.02
-0.21
-0.03
0.01
0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
441.735

>  <PUBCHEM_SHAPE_VOLUME>
123

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
