31231
  -OEChem-09042104583D

 24 24  0     0  0  0  0  0  0999 V2000
    3.4243    0.2931    0.3754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5378   -0.2795    1.4344 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6161    0.1639   -0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.1179   -0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0240    1.3719   -0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496   -1.0009   -0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0994    0.2504    0.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.4151    0.1185 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -0.9576   -0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -0.1588    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4458   -0.2810    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480   -0.9344    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    1.0696   -1.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2506   -0.6600   -1.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6101    2.2860   -0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013   -1.9483   -0.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    2.3589    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0427   -1.8991   -0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -0.4692    0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8113    0.6502   -0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6178   -1.1151   -0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -1.3300   -0.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7717   -1.6671    1.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1844   -0.7157    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31231

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.45
11 0.06
12 0.28
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
3 -0.14
4 0.2
5 -0.15
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000079FF00000001

> <PUBCHEM_MMFF94_ENERGY>
33.6302

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413390946953354756
11062470 55 10737284640800142174
11471102 22 18410300215419929211
11543360 7 15719404918919334590
11769659 78 16370995287673665594
12032990 46 18410012092261274654
12251169 10 18272651263970095223
124424 183 18113896057248396749
12932764 1 13479123644669992983
14252887 29 18272095967601162934
14943859 89 13973962099429482767
15775835 57 16558758896997001299
16945 1 18343580746272079596
17844478 74 18259701181589885060
18175812 5 17967814989500097823
200 152 18131058356132606863
20201158 50 18114183025425144571
20279233 1 18186524297921588039
20281407 28 17748829617739908883
20871998 22 18200039417340352654
21061003 4 18408603651730148101
21293036 1 8718825396717049588
22485316 2 17749105612385861627
23402539 116 14549011066466669909
2748010 2 17983290426893545796
4047638 21 12391516398975297518

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.89
1.21
0.9
1.25
0.25
-0.1
-1.72
-1.48
-0.64
0.06
0.46
-0.06
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.135

> <PUBCHEM_SHAPE_VOLUME>
137.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$