445238
  -OEChem-06042102423D

 27 27  0     1  0  0  0  0  0999 V2000
    0.1142   -1.1030    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    1.8166   -0.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2849    2.9805    0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    1.3070   -0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1995   -1.4037    0.2905 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -2.4027   -0.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1572    1.0844    0.2225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1699    1.7156   -0.1990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2337   -0.3746   -0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3529    0.8305    0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1276   -0.6201   -0.2332 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4975   -1.0600    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0607   -2.7705   -0.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    1.1542    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1827    1.9216   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277   -0.4462   -1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5324    0.8929    1.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -0.7070   -1.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -1.0741    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020   -0.5729   -0.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1507    1.7543   -1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4868    3.5130    0.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948    1.2615   -1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -2.8237    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -3.2193    0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -2.8871   -1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9538   -3.3023    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  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
M  END
> <PUBCHEM_COMPOUND_CID>
445238

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.28
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.56
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0006CB3600000001

> <PUBCHEM_MMFF94_ENERGY>
34.8646

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.884

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18337402620342257933
14251717 144 17331393689258159127
161256 15 17907016532022485341
16945 1 18266745670889558988
193761 8 18410011065262820404
20511035 2 18200863024426746708
20645477 70 17551235498940638055
20871998 184 18200309896974152966
21501502 16 18336828688057052055
2334 1 18338234976282269914
23402539 116 17909247105807152702
23526114 1 18339364192267946526
23552423 10 18261396675817153750
23559900 14 18125156023418545174
241688 4 18409448080949719584
2748010 2 18411416241144204254
5084963 1 17770770221948369049
66348 1 17905042547583094314

> <PUBCHEM_SHAPE_MULTIPOLES>
232.32
3.49
3.24
0.64
1.25
0.21
0
1.47
-0.1
-0.64
0.05
-0.01
-0.04
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
459.966

> <PUBCHEM_SHAPE_VOLUME>
136.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
