9557441
  -OEChem-04192412283D

 22 22  0     0  0  0  0  0  0999 V2000
   -1.0455   -2.7870    0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -2.0871   -0.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5096    0.5720   -0.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487    0.6185   -0.8510 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633    0.6469    0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8327   -0.5085   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.5794    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6791    1.8986    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179   -0.4122   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0643    1.9947   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.8394   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950    0.4755    1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2193   -1.8302   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    2.8065    0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444   -1.2919   -0.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5437    2.9692   -0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118    0.9149   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895   -0.4393    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6289    1.3464    1.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    0.4438    2.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6248   -3.6732    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9116    0.6091   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  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
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9557441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 -0.15
12 0.06
13 0.63
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.5
22 0.4
3 -0.34
4 -0.51
5 0.09
6 0.09
7 0.3
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 anion
1 4 acceptor
3 1 2 13 anion
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0091D5C100000001

> <PUBCHEM_MMFF94_ENERGY>
46.2294

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8903607297930746169
12524768 44 17115786077337068347
12716758 59 18412545448471439256
13380535 21 18197788704411920769
13380535 76 18411699846572646654
13538477 17 18041830839474700536
15775835 57 18200878366108093025
16945 1 18410847802486459097
193761 8 17834394523526545805
20511035 2 17478029576454588061
20645476 183 17967530202866237982
20871998 184 18126852826486752182
20871998 22 17473829901223451107
21040471 1 18411130333803507049
21501502 16 18124875655904463197
22802520 49 18200328722142469182
23235685 24 18409165493645297613
2334 1 17618217751361458401
23419403 2 16546720279776010999
23526113 38 17703520938925721764
23552423 10 17977101263024302333
23559900 14 18272655645807441020
241688 4 16320057890191791475
2748010 2 18338518513286316495
5084963 1 18060142058758021137
528886 8 18410013217126059093
53812653 8 18334857225017035161
57177213 63 18265053526942587221
7364860 26 17768800975327546727
81228 2 18123740126459286691

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
3.77
2.44
0.9
1.17
1.59
-0.24
-1.64
0.41
-0.71
-0.09
0.61
-0.12
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.838

> <PUBCHEM_SHAPE_VOLUME>
139

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$