66644
  -OEChem-04252412533D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.4938   -2.2426   -0.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8340   -1.2052    0.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935    0.6481   -0.2503 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2119    0.8767   -0.3256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    0.0968    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9425   -0.9610   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5296    1.4014    0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3142   -0.7140   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9013    1.6482    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7936    0.5906   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.1389    0.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1329    2.2476    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0210   -1.5282   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    2.6633    0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    0.7828   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.7162   -0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2554   -2.8366   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7908    1.0720    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66644

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.54
12 0.15
13 0.15
14 0.15
15 0.15
16 0.37
17 0.45
18 0.4
2 -0.57
3 -0.44
4 -0.39
5 0.09
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 acceptor
1 4 donor
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>
10

> <PUBCHEM_CONFORMER_ID>
0001045400000001

> <PUBCHEM_MMFF94_ENERGY>
30.5696

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18343305889866261098
12897270 3 18411699915270972316
13024252 1 14129053738166433973
14325111 11 18410575037429202537
15775835 57 18336270054498602281
16945 1 18339072804285066609
20645464 45 17631994434367664290
20871998 184 18129668641564198743
21040471 1 18341044146934266867
23235685 24 18412542089764848197
23552423 10 18264767649598095843
23559900 14 18272937150849098020
241688 4 16466147809783382571
2748010 2 18338800005163347453
29004967 10 15791732983747576289
369184 2 16081081589026292529
5084963 1 18058444296872019779
528886 8 18411414008062001161
6333449 129 18341893034314508648

> <PUBCHEM_SHAPE_MULTIPOLES>
203.79
4.12
1.79
0.63
2.42
0.44
-0.02
-1.09
0.29
-0.43
0.01
0.02
0
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
427.678

> <PUBCHEM_SHAPE_VOLUME>
114.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$