10214455
  -OEChem-04262403443D

 17 17  0     0  0  0  0  0  0999 V2000
    2.2858   -2.2991    0.0281 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2856   -2.2992   -0.0272 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4982    0.0007   -0.0133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4982    0.0005    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.4606    0.0014 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1487    0.2522   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1487    0.2522    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2026    1.6367   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    1.6368    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.3348    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3745   -0.5276   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3744   -0.5275    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    2.1812   -0.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    2.1812    0.0062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.4206   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6080   -2.5221    0.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6079   -2.5222   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10214455

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.32
10 -0.15
11 0.62
12 0.62
13 0.15
14 0.15
15 0.15
16 0.18
17 0.18
2 -0.32
3 -0.57
4 -0.57
5 -0.62
6 0.4
7 0.4
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 5 acceptor
3 1 3 11 anion
3 2 4 12 anion
6 5 6 7 8 9 10 rings

> <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>
3

> <PUBCHEM_CONFORMER_ID>
009BDC3700000001

> <PUBCHEM_MMFF94_ENERGY>
29.1744

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410855460186430919
14128692 85 18338239374350003516
16945 1 18410855464423362945
17990270 104 18192991753885461259
20201158 50 18408321103048523675
20645477 70 17903908208762626847
20711985 365 18120935005882347926
20871998 184 18057035813923821110
20871998 22 18341622494308702982
2334 1 17978511167216201539
23463225 33 18410858715718828902
23526114 1 18121220049860785165
23552423 10 18192151709916851733
23559900 14 18339915997329750402
2748010 2 18049439537047907029
3312278 4 18409733975516440194
7364860 26 18125721441970066929
81228 2 18263648359540517952
8809292 202 18261114114018934858

> <PUBCHEM_SHAPE_MULTIPOLES>
237.93
4.65
2.7
0.61
0
0.36
0
2.28
0
0
0
0
0.03
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
478.552

> <PUBCHEM_SHAPE_VOLUME>
143.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$