6431210
  -OEChem-10111915023D

 30 31  0     0  0  0  0  0  0999 V2000
    0.3836   -0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -1.1448   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    1.0374    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0443   -0.5323   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.8561   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    1.6371   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6536   -0.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.8081    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096   -0.1927    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7309   -2.6442    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7124    1.1957    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716    1.5363    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1506   -0.8457   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0658    2.7229   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7705   -2.0548   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4069    2.8949   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6912   -3.1617    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2048   -2.9963   -0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -2.9954    0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3303   -1.9887    0.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2195   -0.7904   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281   -1.9927   -0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6050    1.8156   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    2.6271    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    1.2775   -0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0424    1.2761    0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9246   -0.1724    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1524   -1.7340    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -1.1428   -1.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6431210

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
10 0.14
11 0.14
12 -0.15
13 0.14
14 0.14
15 0.15
16 0.15
17 0.15
2 -0.14
24 0.15
4 -0.14
5 -0.14
6 -0.15
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 5 6 rings
6 1 3 7 8 9 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
006221EA00000001

> <PUBCHEM_MMFF94_ENERGY>
48.3018

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.175

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18338789040011964667
10608611 8 18340201989794781664
10967382 1 18194682570661327079
11132069 177 18340200804499514776
12032990 46 18410016571442776267
13140716 1 18411141320556957233
13380535 76 18339079277069826471
14144814 61 18410011056883876034
14325111 11 18410855481613833601
14911166 2 18338795606942971077
15196674 1 18410855473139833124
15219456 202 18343297102400356744
15309172 13 18339089198238441729
15375462 189 17968373438517807802
15442244 35 18410291423901429530
15536298 74 18342457079954114880
15775835 57 18187930525595062744
16945 1 18122343746518009025
17804303 29 18413392025412145620
18186145 218 18410008806136624045
193761 8 18050286161048936165
200 152 17988633121480938853
20201158 50 18343021043234773670
20510252 161 18272372005207202121
20511035 2 18200589336479022748
20588541 1 18267306434672997716
20645476 183 17896342318436889118
20871998 184 18200879594484668199
21267235 1 18410301323448067123
21501502 16 18338801216270466716
2334 1 18410575132182246629
23402539 116 18271233954684709782
23402655 69 18196637511828093213
23463225 33 18335983078006090234
23552423 10 18117278279453559772
23559900 14 18343019961794500022
25 1 18118955893917027277
2748010 2 18410011048378499853
335352 9 18338517409026067029
43471831 8 18262797354673340562
5104073 3 18410855473345562432
528886 8 18339073792059005465
53812653 166 18341047415378102904
54173680 148 18265053724342602659
6333449 129 18411697677619209469
69090 78 18341607109936087887
7364860 26 18198061580954022448
74978 22 18410011078443251348
81228 2 18047462606894161739
8809292 202 18335425668349627290
9709674 26 18341617052949415270

> <PUBCHEM_SHAPE_MULTIPOLES>
288.11
5.71
2.32
0.62
1.69
0.49
0
0.08
0
-0.83
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.344

> <PUBCHEM_SHAPE_VOLUME>
152.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$