22851226
  -OEChem-04192414423D

 20 20  0     1  0  0  0  0  0999 V2000
    1.9475   -0.3093   -1.4785 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8122    1.3347   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822   -0.1664    0.7601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2529   -0.0475    0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5555   -1.5815    1.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9571    1.1232    0.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.1073   -0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0727    0.3416   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2992    1.2342    0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328   -0.9963   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9371    0.1745   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    0.4894    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5980   -2.3011    0.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5572   -1.5683    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8582   -1.9552    1.9834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4725    1.9578    1.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -2.0270   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8474    2.1460    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -1.8195   -1.1434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817    0.2615   -0.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
22851226

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.9
10 -0.15
11 -0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.9
20 0.15
3 0.04
4 -0.14
6 -0.15
7 -0.15
8 0.91
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
015CAE9A00000001

> <PUBCHEM_MMFF94_ENERGY>
28.545

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.427

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 16733250245494944770
12423570 1 16117096388826005858
12524768 44 17774428507930242697
12716758 59 18202569462067311303
12897270 3 17917719049279136348
12932764 1 18261397702351384141
15310529 11 18040992921689073217
15775835 57 18261114049578458133
16945 1 17774993579760915051
20201158 50 17060063622588926550
20645464 45 16701435923663435051
20645476 183 18334856108768741079
20653085 51 18268168516213871865
21028194 46 17313387876187192040
21040471 1 17914609463055377265
22802520 49 17916889935680509519
23552423 10 18337382726159471891
2748010 2 17551210192902866187
29004967 10 15267050450220394099
3248919 1 17632290142866123385
369184 2 12540694859777633205
5084963 1 18115857499987540859
7364860 26 18341043017774885370
8030462 33 18334011674979363067

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.15
1.46
1.08
0.3
0.08
-0.08
-0.72
-0.7
-0.11
0.22
-0.48
0.2
-0.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
443.905

> <PUBCHEM_SHAPE_VOLUME>
122.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$