7738
  -OEChem-10241505323D

 20 20  0     0  0  0  0  0  0999 V2000
    2.7317    0.4292   -0.1700 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4483   -0.3034   -0.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3713   -0.0138    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8176    1.2595    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5462   -1.1385    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864    0.2836   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8452   -0.1727    0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.4081   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8326   -0.9898    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5168   -0.7622   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    2.1433    0.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -2.1354    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.0581    1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2881    0.6911    0.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    2.4025   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -1.9050    0.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2655   -1.4035   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501   -1.2948    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617   -0.4598   -0.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -0.9804   -1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7738

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.15
12 0.15
15 0.15
16 0.15
2 -0.68
20 0.4
3 -0.14
4 -0.15
5 -0.15
6 0.08
7 0.42
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
00001E3A00000001

> <PUBCHEM_MMFF94_ENERGY>
33.1483

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18341898501786641038
11062470 55 14201119007073530014
11206711 2 18334577888971046013
11401426 45 18412252930880492485
12032990 46 18409176514468075635
12897270 3 18407759226963208581
14128692 85 18059569252170867855
14325111 11 18410578379045588704
14993402 34 18343582962179844223
16945 1 18408891740982556600
193761 8 17617945072229863202
20201158 50 18408606950280816642
21040471 1 18120939670237891505
21293036 1 18334012817266519151
23402539 116 18272644611023393462
23402655 69 18193540200573516741
23552423 10 18044384824708511730
2748010 2 18049166862501357946
29004967 10 18334021604970138425
369184 2 15123509168838989354
5084963 1 18343585135501861184

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.85
1.31
0.69
0.47
0.22
-0.03
-1.07
-0.75
0.17
0.05
-0.26
-0.03
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
396.995

> <PUBCHEM_SHAPE_VOLUME>
113.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
