10805
  -OEChem-05032421413D

 25 25  0     1  0  0  0  0  0999 V2000
    2.6732    0.0071   -1.7497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -1.3946   -0.6266 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7019   -0.6603    1.8454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1706    1.0547    0.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    0.2534   -0.3689 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9119    0.4618   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225   -0.5721   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -0.9154    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4289    1.6910    0.2474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498   -0.3771   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327    0.8519    0.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    1.8860    0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -2.2864    0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9155    1.1667   -0.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3848   -1.5313   -0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4605   -1.8697    0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.0239    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1083    2.5067    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3062    2.8484    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377   -0.0883   -1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0697   -1.4137    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    1.9617    0.5872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0220   -1.7468    1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -2.7966    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2343   -3.0360    0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10805

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
4
6
13
15
5
14
9
7
3
12
16
2
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.08
11 0.08
12 -0.15
13 0.28
15 0.15
18 0.15
19 0.15
2 -0.36
20 0.4
21 0.4
22 0.45
3 -0.68
4 -0.53
5 0.42
6 -0.14
7 -0.15
8 0.28
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 donor
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00002A3500000001

> <PUBCHEM_MMFF94_ENERGY>
41.2497

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18131345336582228820
12382932 28 18342732992520838074
12932764 1 18040157305452269300
13538477 17 18334298638950625812
15310529 11 17240774942778008949
161256 15 17910965956235596445
16945 1 18341616958222588837
19786989 88 15358559556321289564
20645464 45 17417518112833180720
20645476 183 17969523566039670391
20645477 70 17693656331076721743
20653091 64 18190738824558797520
20711983 138 17417261922255017140
20715346 28 17489871552681778318
20871998 184 18131631196694285743
20871998 22 18128549347163927015
21061003 4 15481569494290358766
232386 152 18409441479959583610
23552423 10 18190465058911389189
23559900 14 18201164244211980318
23598294 1 18338811086137065459
25610 171 18131627872389501128
2748010 2 18200310060409698485
3071541 236 18338792295902941801
81228 2 18201441320388299217

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.7
1.97
1.1
0.82
0.16
-0.06
1.61
-0.39
-1.54
-0.38
1
0.22
-0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.737

> <PUBCHEM_SHAPE_VOLUME>
141.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$