10757
  -OEChem-04242408383D

 17 17  0     0  0  0  0  0  0999 V2000
    3.9276    0.4263   -0.0174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7684   -1.4657    0.0064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1519   -0.1153    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6784    1.1763    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0072   -1.2171   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.3136    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0603    1.3663   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892   -1.0272   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.2645   -0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.9054    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    2.0626    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227   -2.2336   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4710    2.3718    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0555   -1.8849   -0.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    0.4123   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0414    1.5124   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0607    1.4895    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10757

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
5
8
13
3
10
2
6
7
9
4
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.29
10 0.35
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
2 -0.57
3 0.09
4 -0.15
5 -0.15
6 0.42
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00002A0500000001

> <PUBCHEM_MMFF94_ENERGY>
24.9824

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339071709094760585
11062470 55 15936403455270753764
12897270 3 18411981390215904548
12932764 1 17489296499505319874
13024252 1 16081085991742141873
13380535 76 18410291406611199754
14325111 11 18410575098033426880
14390081 3 18341892995759990840
15775835 57 18410016498396670809
16945 1 18410855503294190537
19973954 147 18339645538015823489
20201158 50 18412824694085680194
20645464 45 18202569479257593655
20871998 184 18201162164831117623
21040471 1 18338797789092104353
23235685 24 18410287012706460788
23402539 116 18341321284337043143
23402655 69 18269258094489784005
23552423 10 18261674779123477531
2748010 2 18337956666891537989
369184 2 18334010571278185099
5084963 1 18128248991700627283
6333449 129 18413386557523177949
7364860 26 18269836411403718638

> <PUBCHEM_SHAPE_MULTIPOLES>
201.8
5.26
1.48
0.61
3.79
0.06
0
-0.64
0.03
-0.39
0
0
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
407.019

> <PUBCHEM_SHAPE_VOLUME>
119.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$