63795137
  -OEChem-04242418333D

 22 22  0     0  0  0  0  0  0999 V2000
    2.5131    0.9127   -0.2480 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -2.3537   -0.9853 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3212   -2.1132    1.1963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    0.2914   -0.0290 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1305   -1.8097    0.1845 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -1.8072    0.0679 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0144    3.5552    0.8208 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.5958    0.0447 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2018    1.5056   -0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2028    0.5377   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.1297   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625   -0.8061   -0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    2.9494   -0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4799   -0.2141   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4788   -1.1818    0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.8994   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3086    3.0675   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267    3.5125   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7223   -2.2355    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2236    4.5393    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8958    3.1249    1.0993 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    0.1418   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 22  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
63795137

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
10 0.08
11 -0.15
12 0.13
13 0.41
14 0.13
15 -0.15
16 0.15
19 0.15
2 -0.52
20 0.36
21 0.36
22 0.45
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 -0.99
8 0.91
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 7 cation
1 7 donor
6 9 10 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>
4

> <PUBCHEM_CONFORMER_ID>
03CD6FC100000001

> <PUBCHEM_MMFF94_ENERGY>
46.2953

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.909

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121781891765333245
10967382 1 18409731755208096341
13140716 1 17977386366947711057
13380535 76 17404301192656531508
14648413 74 18335984276486588793
14817 1 7802973305079491040
15502708 68 18122621922975836105
16945 1 18339079414292495653
17990270 104 18410013268903173387
19021347 4 17473260358537311481
193761 8 18193277390780836516
20510252 161 17621308040344636272
20645477 70 18195244640901366239
20711985 344 17834972870557960775
20871998 184 17911226222547768166
20871998 22 18340208462310503222
21524375 3 17691970779149356333
2334 1 18409730621194428821
23419403 2 17682070566221075132
23552423 10 18187373111907331111
23557571 272 18125158230582926750
241688 4 18265617567611856744
257057 1 18264192647881870579
2748010 2 18337946775429036917
305870 269 18049995894411541625
3071541 236 16752105035633362544
7364860 26 18341053033279702437
81228 2 17833552297255399793

> <PUBCHEM_SHAPE_MULTIPOLES>
264.4
4.05
3.44
0.77
3.79
1.81
-0.05
-1.8
-0.14
-2.57
-0.36
-0.36
-0.1
0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
557.715

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$