70367166
  -OEChem-04192414473D

 12 11  0     0  0  0  0  0  0999 V2000
   -3.1847    0.7774    0.3517 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829   -0.3686    0.5757 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531    0.3912   -0.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9023    0.4187   -1.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483    1.2806    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -1.4024   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.0742    0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9973   -0.3363   -0.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7493    0.3135    0.2041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817   -2.4238    0.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -1.8528    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742    1.3180   -0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70367166

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
10
20
14
3
22
23
19
7
12
9
4
6
8
2
11
21
24
5
17
18
16
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.06
10 0.15
11 0.15
12 0.5
2 -0.09
3 -0.65
4 -0.57
5 -0.57
6 -0.14
7 -0.14
8 0.71
9 0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 5 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0431B7BE00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3176

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.359

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17095530595294551011
14390081 3 18272931618107969833
20096714 4 18342733065588035922
20653085 51 17274547636457432832
21040471 1 18339919424017443770
23235685 24 18411976966452363240
29004967 10 16877666755317000971
5084963 1 18116139146647009046

> <PUBCHEM_SHAPE_MULTIPOLES>
163.61
4.04
1.26
0.83
1.23
0.15
-0.18
-1.39
0.51
-0.23
0.11
0.23
-0.05
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
310.805

> <PUBCHEM_SHAPE_VOLUME>
100.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$