94429
  -OEChem-05052400283D

 12 11  0     0  0  0  0  0  0999 V2000
   -3.6762   -1.4517    0.0382 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085    0.7598   -1.4943 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6415    0.9437    1.3939 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6761   -1.4516   -0.0389 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6412    0.9440   -1.3941 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    0.7593    1.4944 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0989   -0.7450    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.7450   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.2826    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -0.1779    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -0.1779   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0598    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
94429

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.29
10 1.15
11 1.15
12 0.87
2 -0.29
3 -0.29
4 -0.29
5 -0.29
6 -0.29
7 -0.43
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000170DD00000001

> <PUBCHEM_MMFF94_ENERGY>
18.0445

> <PUBCHEM_FEATURE_SELFOVERLAP>
0

> <PUBCHEM_SHAPE_FINGERPRINT>
12916754 54 18187368744147195511
12932764 1 18410856563934789350
13296908 3 18410287012616725039
14144814 61 18131634478022906474
14325111 11 18410857667752024866
177051 138 18409728469468801370
18186145 218 18114183008102785390
18342897 69 18131072688138163239
19422 9 18410586079779558055
20281475 54 18341619157599356718
20339313 130 18187940430396185460
20645477 70 17095519621284325562
20653085 51 17603866659260534613
23402539 116 15338546121514520465
23557571 272 18187910816106582197
3248919 1 18410854360616579494
5084963 1 18334575745739861562
8030462 33 18131070424305029509

> <PUBCHEM_SHAPE_MULTIPOLES>
240.57
6.87
1.46
1.39
0
0.27
0
1.81
0
0
0
0
-0.65
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
411.868

> <PUBCHEM_SHAPE_VOLUME>
157.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$