743
  -OEChem-06042102293D

 17 16  0     0  0  0  0  0  0999 V2000
   -3.6409    0.6791    0.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.6660   -0.0323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -1.3093   -0.0192 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5245   -1.3058    0.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.0858   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2696    0.7650    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    0.7591    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5183   -0.0865   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5226   -0.0818    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7130   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013   -0.7791    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    1.3720    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2935    1.4275   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.3731    0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    1.4182   -0.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    0.1330   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4607    0.1088   -0.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  9  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
743

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
6
7
5
13
4
15
14
8
2
3
11
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
6 0.06
7 0.06
8 0.66
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 8 anion
3 2 4 9 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
000002E700000001

> <PUBCHEM_MMFF94_ENERGY>
4.6299

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.564

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410293609728754657
12932764 1 17274812562972650480
14325111 11 18410573989446418434
20201158 50 18411982455299378066
20645477 70 18340201878046588903
23552423 10 18260548973816373423
3248919 1 18410847763546786848
5460574 1 9295289443360739296

> <PUBCHEM_SHAPE_MULTIPOLES>
161.74
6.19
1.11
0.57
0.02
0.26
0
-0.03
0.02
-0.01
0
0
-0.02
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
303.134

> <PUBCHEM_SHAPE_VOLUME>
100.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
