431238
  -OEChem-04242409043D

 20 21  0     0  0  0  0  0  0999 V2000
    3.1357    0.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459   -0.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -0.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6179    0.5676    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9945    0.0058   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    1.2771   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1805   -1.1269   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7815    0.2829    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9676    1.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075   -0.9883    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9083   -0.7815    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0374    0.9381    0.9233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0379    0.9387   -0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    2.1684   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6155   -2.1232   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    2.4085    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -1.9095    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7403   -1.3683   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.3681    0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9628   -0.4868    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 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>
431238

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.28
12 0.1
13 0.1
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.66
3 0.36
4 0.01
5 0.09
6 -0.15
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 5 6 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
0006948600000001

> <PUBCHEM_MMFF94_ENERGY>
61.494

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18334573547048961112
10219947 1 18342459248506209598
11062470 55 10809343338697445118
11401426 45 18341323435740988236
12032990 46 18410862057382791630
12932764 1 16153695566202368305
13690532 89 18410572890024721286
14325111 11 18410575123439233793
14993402 34 18342175583027651862
16945 1 18410573993746699461
193761 8 17690279305095508646
20201158 50 18408041797241203147
23402539 116 18201146690021297334
23402655 69 18268132177466460197
23463225 33 18408603630603250294
2748010 2 18050007984564709468
528886 8 18411695487259761131
53655031 270 18339644438551558296
8809292 202 18187370977614806683

> <PUBCHEM_SHAPE_MULTIPOLES>
215.52
6.01
1.33
0.6
0.07
0.16
0
-0.95
0
0.12
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.838

> <PUBCHEM_SHAPE_VOLUME>
122.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
