54445180
  -OEChem-04262407083D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.7965   -1.0827   -0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    2.3610    0.7064 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1043    1.8435   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -0.9449   -0.0672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   -2.0350    1.1253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4426   -0.6811   -0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111    1.2448   -0.1205 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2291    0.8276    0.1837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1895    0.0912    0.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5613   -0.4960   -0.5024 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5004   -1.5609   -0.2193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6089    0.4326   -0.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2855    1.5787   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4084    0.7663    1.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2251   -0.1539    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6245   -0.3243   -1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -2.4281   -0.8552 H   1  0  0  0  0  0  0  0  0  0  0  0
   -2.6428    0.6291   -1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9986    1.3015    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5041    2.0661    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    1.9125   -1.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -1.7863   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2067   -2.9463    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3390   -0.4439   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  ISO  1  17   2
M  END
> <PUBCHEM_COMPOUND_CID>
54445180

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033EC47C00000001

> <PUBCHEM_MMFF94_ENERGY>
28.1404

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18340781333616857334
12423570 1 11374748308309981410
13380535 76 18122058964653772876
16945 1 18269848539974241494
18185500 45 17976824181508946090
193761 8 17547856252461469423
20645477 70 18412539921349845567
21040471 1 18194680603666675308
23235685 24 18266454502193065684
23552423 10 18335986367851007133
241688 4 17906741293338126186
2748010 2 18267591392979059214
5084963 1 18272653411353354040
528862 383 18261664973633746712
63268167 104 18342178929065670657
66348 1 18051691044803939604

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
3.55
2.15
0.76
1.75
0.49
-0.08
-0.46
0.36
-0.58
-0.4
-0.05
-0.12
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
421.589

> <PUBCHEM_SHAPE_VOLUME>
123

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$