13782171
  -OEChem-04262423243D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.2741    0.8625    0.0838 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    1.5591   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -0.0228    0.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0285    1.8988    1.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670    0.3949    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8311   -0.1403    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.4826   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0592   -2.3838    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0322   -1.5208    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -1.8695   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.7818    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    0.0526   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572   -3.8593   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    2.2961    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0762    1.4332   -0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0287   -1.9529    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -2.5522   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041    2.5194    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433   -0.6029   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2699   -4.2298    1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0548   -4.1207   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6831   -4.3821   -0.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1430    3.3708    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0854    1.8344   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285    0.9361   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13782171

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 -0.15
12 -0.15
13 0.14
14 -0.15
15 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.68
23 0.15
24 0.15
25 0.5
3 -0.65
4 -0.65
6 -0.01
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion
6 5 6 7 8 9 10 rings
6 5 7 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00D24C9B00000001

> <PUBCHEM_MMFF94_ENERGY>
38.3455

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.529

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337671918970497143
10967382 1 18411139164345912402
12553582 1 17258784720119204943
13140716 1 18266459815283863034
13380535 76 18341331201231899950
14178342 30 18197209248640504249
14790565 3 17979940232529190100
14817 1 12279945333494851357
15309172 13 18410866468388025457
15490181 7 18334849571564544842
16945 1 17905890271100967482
193761 8 18267024049517024850
19591789 44 18338245881537037566
20510252 161 17693381457253118240
21160774 45 18120086432145527701
21501502 16 18048876600496482172
21524375 3 18334013908357251218
2334 1 18410573976804512430
23402539 116 17910384323143068679
23419403 2 16091166090959982598
23559900 14 18270976713206103044
238 59 17901348313347511253
241688 4 16897365313719791922
25 1 18263641762486439045
257057 1 17256514224122716267
2748010 2 18410018706268382198
352729 6 18267869565184116746
54173680 148 18122909999712718202
63268167 104 18267019457927797745
7364860 26 18196092136078642475
81228 2 17760364796095722650

> <PUBCHEM_SHAPE_MULTIPOLES>
294.93
4.1
3.53
0.76
1.13
2.67
0.07
-2.14
0.03
-1.63
0
-0.26
-0.32
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
630.666

> <PUBCHEM_SHAPE_VOLUME>
164.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$