4362
  -OEChem-04242409033D

 16 16  0     0  0  0  0  0  0999 V2000
   -0.1002   -2.3016    0.1333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1134    2.3021    0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3265    0.0008    0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    0.0036    0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -1.1291    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317    1.1271    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5915    0.0054   -0.7008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7919   -0.6710   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7943    0.6626   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9653    0.8940    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9689   -0.8858    1.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907   -0.8790   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870    0.8891   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6546    0.0076   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -1.3241   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325    1.3122   -0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4362

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
15 0.15
16 0.15
2 -0.57
3 -0.42
4 0.3
5 0.62
6 0.62
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
0000110A00000001

> <PUBCHEM_MMFF94_ENERGY>
3.6067

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11991576118188292677
161256 15 17471020644867105099
16714656 1 18410578387587875116
18185500 45 18261385710807838578
21040471 1 18338507530601279386
23552423 10 18046627806690639574
2748010 2 18266166417514790109
29004967 10 15985099717374380434
5084963 1 18129379302591630314

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
2.62
1.93
0.71
1.36
0
-0.03
0
-0.53
-0.43
0.13
0.19
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
347.182

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
