193758
  -OEChem-05142412463D

 25 25  0     1  0  0  0  0  0999 V2000
    1.5196   -0.2353   -1.7109 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0022   -1.7612    1.5745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2255   -1.2425   -1.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1485    0.6053   -0.5668 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    2.0358   -0.2193 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785   -0.3877   -0.3002 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7150   -1.4688    0.2079 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4595    0.9498    0.4392 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7591   -1.0349    0.1028 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0014    0.4166    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    1.2960    0.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4356    0.8268    0.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7147   -0.7067   -0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607   -2.3910   -0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754    0.8482    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3649   -1.6608    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2287    2.3177    0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397    1.8820    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007    0.2330    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1670    1.7659   -0.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    2.8578    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6920   -1.1002   -2.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9282   -2.0538    1.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1465   -2.1921   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476    1.1611   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  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
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193758

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
1
5
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 -0.28
11 -0.29
12 0.42
17 0.15
2 -0.68
20 0.36
21 0.36
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.99
6 0.28
7 0.28
8 0.41
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0002F4DE00000002

> <PUBCHEM_MMFF94_ENERGY>
15.4161

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.84

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16693898582339189410
13024252 1 17322093981281577984
137420 1 16102827472460794178
14817 1 12890029198752576122
15775835 57 18408887321688237797
16945 1 18268449956862252386
18185500 45 18194402182395887978
21040471 1 18341613779867545280
23552423 10 18411696599629962363
241688 4 17119184126543930203
2748010 2 18269568297668865000
4369600 1 18055649321160711174
5084963 1 17970374605182521071
528862 383 18262227837772166483
68250623 7 18200027486068884094

> <PUBCHEM_SHAPE_MULTIPOLES>
218.5
3.13
1.86
1.18
1.96
0.1
0.11
1.12
0.55
-0.72
-0.24
-0.25
-0.42
-0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.685

> <PUBCHEM_SHAPE_VOLUME>
126.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$