12974
  -OEChem-10091907363D

 21 20  0     0  0  0  0  0  0999 V2000
   -0.0339    0.1949    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2909   -1.7504    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -1.6937   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3493    0.4038   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    0.4674    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871   -0.5322    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493   -0.4792   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    1.8857    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6696   -0.1570   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764   -0.1377   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1381    1.7983    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742    2.4396   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5699    2.1916    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5693    2.1919   -0.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8042   -0.7820    0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.7817   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4665    0.5943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4616    0.4908   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442   -1.2095   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    2.4640    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1648    2.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12974

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
10
14
13
7
8
11
15
9
2
3
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.3
10 -0.3
11 -0.3
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.57
4 -0.12
5 -0.12
6 0.71
7 0.71
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
000032AE00000001

> <PUBCHEM_MMFF94_ENERGY>
20.5298

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.161

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410853265421394792
11062470 55 12103846756573817400
12162725 195 18410573989451972517
12897270 3 18411981398763660581
13380535 76 18410854364912027510
14144814 61 18409446951536811856
14325111 11 18410573946765861761
14390081 3 18412824694138583665
15775835 57 18340774861233335532
16945 1 18410575088958085191
17802600 8 18410848863064111625
19973954 147 18339362946606228133
20201158 50 18412263925943964291
20871998 184 18128262375040833031
21028194 46 18413108363780259560
23402539 116 18342727529612406141
23402655 69 18342730781003161829
2748010 2 18051131694059395133

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.65
1.76
0.59
0.28
0.27
0
0.76
0
-0.07
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
408.133

> <PUBCHEM_SHAPE_VOLUME>
126

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$