2507689
 OpenBabel05082101313D

 23 24  0  0  0  0  0  0  0  0999 V2000
   -0.3735    1.2573    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1274    1.5952    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.6269    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000   -0.9892    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8968    0.7641    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2118    0.1880    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963   -1.3196    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0532   -2.3576    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    1.5256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120    0.4470   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2874   -0.5808   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    0.8163   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6084   -0.7195   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1315   -2.4048    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531   -2.5467    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6514   -2.5469   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2530   -3.1058    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    2.6088   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2401   -1.1041   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    1.3629   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.3183   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6269   -0.3164   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4947   -1.3182    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2507689

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.28
10 0.59
11 -0.15
12 -0.15
13 0.06
14 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
4 -0.18
5 0.14
6 0.05
7 -0.15
8 0.18
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
5 1 3 4 5 6 rings
6 3 5 7 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
002643A900000002

>  <PUBCHEM_MMFF94_ENERGY>
24.1195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.404

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411416245471203264
10967382 1 18410855490235182854
10980938 120 18408886226513651818
11471102 20 18410288086369085740
12032990 46 18410581677464472899
12491281 212 18340217322764413337
12932764 1 17418085550937768481
13380535 21 18337965596202555118
13380535 76 18411417340840883502
14144814 61 18410292510180054360
14325111 11 18410575076226300513
14897335 6 18339637940529750844
14911166 2 18339931428730474806
14993402 34 18409166601688558479
15442244 35 18338796715281910074
15775835 57 18334861588708887757
16945 1 18338797917761775172
17844478 74 18040158409358993541
18186145 218 18341616958164417229
193761 8 17834114521364674661
20510252 161 18272654549678268233
20645477 70 18339918217443084615
20871998 184 18128542750316005351
21267235 1 18410582798514487542
21501502 16 18338514273926975758
2334 1 18410855451775759941
23402539 116 18270952531590368143
23402655 69 18341887485691529309
23463225 33 18408321064599331914
23552423 10 18189053277686503350
23559900 14 18343305873604302948
2748010 2 18409450241481786557
5104073 3 18410855455870144744
528886 8 18411414046785220138
53812653 166 18199744907327783168
69090 78 18342172306252740295
7364860 26 18343864399193003846

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.55
1.9
0.6
1.03
0.44
0
-0.75
0
0.32
0
-0.03
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
557.739

>  <PUBCHEM_SHAPE_VOLUME>
142.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
