5785
  -OEChem-04192417573D

 20 20  0     1  0  0  0  0  0999 V2000
    0.1001   -1.1358    0.5696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    0.1894   -1.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -0.2370   -0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752    2.2833    0.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0739    0.6315   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1243   -2.1571   -0.1802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734    0.2077    0.7968 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6459    0.4428    0.0097 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7631    1.0647    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7694   -0.4843    0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    0.2144   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -1.0197    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5109    0.3516    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    1.4896    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -1.5359    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -0.3300    1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.3396   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1857    0.6898   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037   -0.1610   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5355   -2.9007    0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  2  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  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 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5785

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
10 0.28
11 0.09
12 0.15
17 0.4
18 0.4
19 0.45
2 -0.68
20 0.45
3 -0.68
4 -0.57
5 -0.53
6 -0.53
7 0.34
8 0.28
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0000169900000001

> <PUBCHEM_MMFF94_ENERGY>
17.2851

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.687

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18335147521887986628
12897270 3 18335701684602096713
12932764 1 17561073705330393769
15310529 11 18341611490786964069
16945 1 18339928207046086217
20201158 50 18334860532273676579
20588541 1 18260837037151635922
20645477 70 18410570648674570999
23235685 24 18336825398212505584
23402539 116 16950834907601764526
23402655 69 18411129222161449053
23552423 10 18118692019425943738
2748010 2 18266455408467841460
29004967 10 18411981342923746256
5084963 1 17530678827166595305
528886 8 18340485663862936536

> <PUBCHEM_SHAPE_MULTIPOLES>
211.74
4.39
1.64
0.85
3
0.02
0.11
-0.73
0.75
-1.2
-0.11
0.22
0.03
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
437.166

> <PUBCHEM_SHAPE_VOLUME>
120.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$