14574340
  -OEChem-05082422013D

 27 27  0     0  0  0  0  0  0999 V2000
    2.2805    1.3454    1.8008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.9189   -0.1671 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860    2.0520   -0.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968    0.5015   -0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2272    1.4864    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0022    1.0189    0.8310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640   -0.3246    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9383    1.5320   -1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4120    0.5552    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8378   -0.4542   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3084   -1.4226    0.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062   -1.7096   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -2.6779    0.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4674   -2.8214   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4976    2.4927    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3059    0.9075    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    1.8405    0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6532    0.5581   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    2.2485   -1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8302    1.8642   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3328    1.1014    0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420   -0.3234   -0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5104    0.2855    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2777   -1.4074    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3195   -1.8528   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -3.5496    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -3.8003   -0.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  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 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14574340

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
6
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.19
10 -0.01
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 1.49
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.65
4 -0.65
6 0.14
7 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 5 8 9 hydrophobe
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00DE630400000002

> <PUBCHEM_MMFF94_ENERGY>
37.6036

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18339923714473384215
12423570 1 7970399346544797946
13380535 76 18409735049232085315
13380536 237 18339626893620930866
14614273 12 18338513174325553767
14817 1 11015131572778751932
15852999 172 18195497420467900849
16945 1 18189043368811940043
17775402 16 17543077774937873415
193761 8 18411146835026329299
20388701 513 17765699613955701184
20711985 344 17977381969059507210
21524375 3 18408885122411910986
21947302 44 17825658950835732373
220403 375 18338496599920242579
2334 1 17474676529492865803
23419403 2 15457819875284177433
23526113 38 17846234232554595716
23559900 14 18201732769339231596
25 1 18268437832111585965
2748010 2 18337964397637829575
5084963 1 18056214689423358770
7364860 26 18055913195445942843
81228 2 17906445876702640891
84936 182 17985540061632932928

> <PUBCHEM_SHAPE_MULTIPOLES>
282.09
3.9
2.98
1.19
0.79
2.12
0.12
-2.27
-0.01
-0.28
-0.2
-0.27
-0.63
0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
556.661

> <PUBCHEM_SHAPE_VOLUME>
170.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$