6857487
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
   -1.8724    0.6490    1.1047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904   -0.1720   -0.0739 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3104    1.1705   -0.1010 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1995   -1.4386    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1816    1.2674   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.0303    0.2982 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2595   -1.2407   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3822   -0.2769   -0.5641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3530    0.0597    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1763   -1.1294    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9003    1.1413   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    2.0179   -0.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6411   -2.2063   -0.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419   -1.8341    1.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890    2.1097    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    1.5151   -1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.1542    1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7940   -2.1693   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3138   -1.1013   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463   -1.0082    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    0.6775   -0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.5994   -1.6104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9333   -1.4435    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0113   -1.9709   -0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -0.9026    0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    1.1601   -0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3833    2.0421   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  6  0  0  0
  3  5  1  0  0  0  0
  3 12  1  6  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  1  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6857487

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.3
10 0.14
11 -0.3
12 0.1
2 -0.04
26 0.15
27 0.15
3 -0.05
4 0.09
5 0.09
6 0.14
8 0.09
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0068A30F00000005

>  <PUBCHEM_MMFF94_ENERGY>
23.6213

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408042913937767005
12897270 3 18410294748011087292
12932764 1 18114187414960731796
13024252 1 15719391737400679577
14144814 61 18410857650946585250
14325111 11 18410855455901922220
14993402 34 18410575119049301837
15775835 57 18408890658867251180
16945 1 18342461460308826520
18619055 16 18334571369321206868
19026448 4 16660362593187110639
20645476 183 17969515964032387878
20653085 51 17458618987092893509
20871998 184 18058736947401510407
21028194 46 18272365343644100402
21293036 1 18336823190767906293
23235685 24 18341610430030223141
23402539 116 18130492077031021895
23402655 69 18197197180663805909
23463225 33 18409728418034558902
23552423 10 18260829319433170882
2748010 2 17908419508722221533
29004967 10 16008750221067253260
3248919 1 18060142024577306100
369184 2 17894349981712907705
5084963 1 18341887459525923954
63268167 104 18335138730195589008
7364860 26 18342457063132766376
8030462 33 18412549833648755820

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.9
1.5
0.79
0.78
0.07
-0.06
0.3
0.32
0.31
0.07
-0.11
-0.05
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.524

>  <PUBCHEM_SHAPE_VOLUME>
129.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
