2805718
  -OEChem-05181305043D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.0001   -1.7457   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    0.1436   -0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5674    0.1436    0.0115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4006   -1.8144    0.0066 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4008   -1.8144   -0.0064 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2080    0.2936    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    0.2934   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.4039    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    1.6885    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    1.6883   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4699   -0.4291    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -0.4291   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1362    2.2536    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    2.2534   -0.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    3.4720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5421   -2.3515    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -2.3619    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5422   -2.3516   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556   -2.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2805718

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.19
10 -0.15
11 -0.15
12 0.54
13 0.54
14 0.15
15 0.15
16 0.15
17 0.37
18 0.37
19 0.37
2 -0.57
20 0.37
3 -0.57
4 -0.8
5 -0.8
6 0.09
7 0.09
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
002ACFD600000001

> <PUBCHEM_MMFF94_ENERGY>
40.0203

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410575084700041159
11132069 177 18412822495299788656
11206711 2 18335984168595721365
12032990 46 18410581681733105411
14128692 85 18339364166139465997
16945 1 18410575084663267300
17990270 104 18192428791083970385
20201158 50 18408884048727946747
20645477 70 18120928667117644391
20871998 184 18129377112005432796
20871998 22 18342468018766248070
21501502 16 18195531381080089946
2334 1 17978511167237294049
23402539 116 18340474621823934318
23463225 33 18409731733501144748
23552423 10 18191307276296649325
23559900 14 18269269068204726902
241688 4 18410012100360878368
2748010 2 18122061176287623749
3071541 158 18187925122600512565
3312278 4 18408326600606454730
5084963 1 18201720651943915272
528886 8 18411695495675602947
63268167 104 18339647866220530977
7364860 26 18126002916894198952
8809292 202 18260270784410880515

> <PUBCHEM_SHAPE_MULTIPOLES>
238.56
4.46
2.21
0.58
0
0.44
0
-1.53
0
0
0
0
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.825

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$