7041
  -OEChem-10271505263D

 21 21  0     0  0  0  0  0  0999 V2000
   -2.3947    0.7626    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948    0.7619    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    2.1540   -0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0935   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0926    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0004    0.7905    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085   -1.3014   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -1.3024    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.9992   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5831   -0.0259    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -0.0263    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1069   -1.9088   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -1.9102    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -3.0856   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6674   -0.6299    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6673   -0.6289   -0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4300    0.6682    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675   -0.6299   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.6299    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4303    0.6679    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9225    2.4611   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7041

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
3
2
5
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
10 0.28
11 0.28
12 0.15
13 0.15
14 0.15
2 -0.36
21 0.45
3 -0.53
4 0.08
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001B8100000006

> <PUBCHEM_MMFF94_ENERGY>
45.245

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18408606959039341937
12032990 46 18410583885051419203
12423570 1 11152638180660137403
13380535 76 18410855464423707235
14325111 11 18410856555355384769
14993402 34 18409728486537550133
161256 15 18124885559724508126
16945 1 18410573989446450919
193761 8 17762056536479376576
20588541 1 18410859858185397814
20645476 183 17750252450722788438
21040471 1 18410574015269151622
23235685 24 18410849966864996711
23402539 116 18272641346742747054
23402655 69 18195792004666273613
23463225 33 18334855000566789282
23552423 10 18047475517402446391
23559900 14 18343025532483355060
2748010 2 18122906696460776964
528862 383 18115298977961155730
528886 8 18411414020635692690
53812653 166 18342735251615412178

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
4.51
1.78
0.59
0
0.14
0
-0.57
0
0
0
0
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
431.761

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
