68696052
  -OEChem-05082409393D

 14 14  0     0  0  0  0  0  0999 V2000
    2.3464    2.1290    0.0005 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330   -1.0518    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480   -1.7914   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656   -0.3907   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8504   -0.3781    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460   -1.0817    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5728    1.0042   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431    1.0169   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316    1.7080   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -1.1645   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6576   -2.1699    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782    1.5703   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6533    2.7950   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520   -2.0074    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  3  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68696052

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 0.48
11 0.15
12 0.15
13 0.15
14 0.45
2 -0.53
3 -0.56
4 0.07
5 0.08
6 -0.15
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
041837F400000001

> <PUBCHEM_MMFF94_ENERGY>
20.4631

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 17101737140453576492
13380535 76 18119242019979101602
14128692 85 18339085895424454166
161256 15 18410014355371487940
16945 1 18194402422982732037
19021347 11 18265897037197555524
193761 8 18410575054677935813
19973954 147 18411135805660615304
20645477 70 18339072792002103831
21040471 1 17257935321421531493
21501502 16 18412267224542462977
23235685 24 18048309234905418785
23552423 10 18334858311654050668
241688 4 18335983047614525185
2748010 2 18409163303301602013
5084963 1 18201152165872607987
528862 383 18263635320240930928
68250623 7 18412551998090843769
7364860 26 18342459261792103044

> <PUBCHEM_SHAPE_MULTIPOLES>
206.88
3.89
2.35
0.63
0.48
0.34
0
-0.14
0
-1.74
0
-0.1
-0.08
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
412.115

> <PUBCHEM_SHAPE_VOLUME>
125.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$