6428995
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.5662   -1.1617    1.0517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359    0.5874   -0.3196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    1.2334    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937   -0.6132   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    0.6790    0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6522   -1.1676   -0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2757    1.1656   -0.5653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.5215    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    0.5730   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -0.7744    0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6722    2.1697    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -1.1269   -1.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2819    2.1620   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8965    1.1820    1.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323   -2.1006   -1.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.9527    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038    1.0381   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -1.3815    0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428995

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.5
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.06
2 0.03
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.18
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
6 2 3 4 5 6 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0062194300000003

>  <PUBCHEM_MMFF94_ENERGY>
31.3753

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17203610427783453049
12423570 1 15384659376636162973
12897270 3 11674887692533868976
12932764 1 18408610270301170541
15076042 46 18129666270652210072
15310529 11 17967816071821495277
15775835 57 18341905094624997472
16945 1 18201725041521778525
18185500 45 18338793528273504782
20645464 45 16343694435383428770
21040471 1 17773895120173526613
22445834 79 18409449154791932618
23552423 10 18122343742349726941
2748010 2 17697905586887531925
29004967 10 17240483632341826244
369184 2 18410009944476900677
5084963 1 18413392020573943873

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.76
1.39
0.98
0.54
0.03
0.04
-0.42
0.53
-0.09
0.03
0.07
-0.12
-0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
415.638

>  <PUBCHEM_SHAPE_VOLUME>
113.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
