19038272
  -OEChem-05052417203D

 14 14  0     0  0  0  0  0  0999 V2000
    2.0414    2.8192   -0.0016 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.2318   -2.5479   -0.0002 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284   -0.3488   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    0.2831   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4745   -0.1873    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    0.0581    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860    1.0774    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6737   -1.3293   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5035    1.2000    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159   -1.2067   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7280    0.1823   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    2.1831    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3265   -2.1064   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    0.5328    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4 11  3  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19038272

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.08
10 -0.15
11 0.48
12 0.15
13 0.15
14 0.45
2 -0.19
3 -0.53
4 -0.56
5 0.08
6 0.07
7 0.08
8 0.19
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 3 donor
1 4 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>
3

> <PUBCHEM_CONFORMER_ID>
0122804000000001

> <PUBCHEM_MMFF94_ENERGY>
19.1321

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410009970062042885
11471102 20 18410288095328395877
13380535 21 18120947358129273848
13380535 76 18123746719218417428
13380536 305 18410862091816357140
14325111 11 18338797948122153217
14897335 6 18196366150612926397
16945 1 18410575063277945701
193761 8 17978228588749530338
20511035 2 18117005587684891430
20645477 70 18342454855461658367
21040471 1 18050286169728606496
21501502 16 18195520630449900438
21524375 3 18119802770788149281
2334 1 18050567640262403457
23552423 10 18412259562557884991
23559900 14 17911252929678801476
241688 4 17834116338262383328
2748010 2 18193002744532607396
528862 383 18262509407291268720
7364860 26 18413672413414198188

> <PUBCHEM_SHAPE_MULTIPOLES>
220.19
4.3
2.57
0.62
2.1
0.75
0
-2.92
0
-1.52
0
-0.09
-0.09
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.455

> <PUBCHEM_SHAPE_VOLUME>
131.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$