70744
  -OEChem-10271500293D

 24 24  0     0  0  0  0  0  0999 V2000
    2.1353    0.3249    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706   -1.6862    0.6067 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4260    0.3147   -0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -0.6193   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    1.4337    0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -1.1310   -0.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393    0.9056    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    0.0123    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    0.9265   -1.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.4813    0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.4771   -1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194   -0.0789   -2.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    2.1199   -0.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628    2.0419    0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853   -1.8253    0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941   -1.7028   -0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9881    1.7496    1.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0090    0.3452    1.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424    0.6116   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1588   -0.3928    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    0.1532   -2.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    1.4615   -2.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0900    1.6437   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6876   -0.1742    1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 24  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 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
M  END
> <PUBCHEM_COMPOUND_CID>
70744

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
24 0.5
3 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 10 anion
6 3 4 5 6 7 8 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>
1

> <PUBCHEM_CONFORMER_ID>
0001145800000001

> <PUBCHEM_MMFF94_ENERGY>
14.9072

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9027732067496230559
13024252 1 14638538607062750906
137420 1 13518513146049834188
13839132 238 16773526485775342561
16945 1 18337658767817520889
18185500 45 18411133671140880019
21040471 1 17844548616488129325
21922407 69 18115328742205465865
29004967 10 17385997351905362224
5084963 1 18198077892822561581

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
2.62
1.43
1.34
0.55
0.02
-0.26
-0.08
0.4
0.25
0.15
-0.7
0.04
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
387.554

> <PUBCHEM_SHAPE_VOLUME>
113.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
