16252
  -OEChem-04252404573D

 25 25  0     1  0  0  0  0  0999 V2000
   -0.9815   -0.0388   -2.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587    1.1942    1.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.6894   -0.8312 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8163    0.4076    0.2273 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6978    0.3449   -0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    0.7572   -0.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4604    1.3089    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1869   -0.9247   -0.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7942   -1.0230    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    0.9922    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4847   -1.2415   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -0.2830    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752   -2.1833    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.7540   -1.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2628    1.8038   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    0.1219   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9647    0.6476    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0703    2.3044    0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5982   -1.6915   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7507    0.3727   -2.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5829    2.1305    1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699    1.7384    1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8836   -2.2346   -0.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807   -0.5298    0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570   -3.2125    1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  3  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16252

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
10
6
7
1
2
11
12
9
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.18
18 0.15
19 0.15
2 -0.68
20 0.4
21 0.4
22 0.15
23 0.15
24 0.15
25 0.18
3 0.42
4 0.48
5 -0.14
7 -0.15
8 -0.15
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 2 acceptor
1 2 donor
6 5 7 8 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
00003F7C00000004

> <PUBCHEM_MMFF94_ENERGY>
32.5894

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18130793373455987074
12138202 97 17241862364135949190
12251169 10 18334297595189267904
12382932 28 18409167718591013120
12500047 106 18260544506849931973
12932764 1 17022894649508429668
13024252 1 13623526840415295773
15775835 57 17749105560946546066
16945 1 18336561416516135720
19837323 101 12247411115136263367
20201158 50 18411698759919540466
20361792 2 16153992464311888263
20528008 55 18409444786846868755
21501502 16 18115312309634243580
23402539 116 18338504288676678085
23419403 2 17180212996601511071
2748010 2 18339088175967900190
3248919 1 18412261740106427376
369184 2 18341891887726909289
430814 3 12533701914269780099
69090 78 18409443696437105831
8809292 202 18334581213645037026

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.74
1.68
1.21
1.1
0.75
0.29
0
-0.79
-0.47
-0.39
-0.37
-0.11
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.463

> <PUBCHEM_SHAPE_VOLUME>
146.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$