529344
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.5555    0.0201    0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    1.4994   -0.0895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    0.1715   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.5518    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1824    0.1532    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -0.5189    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    1.5581   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4523   -0.5502    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    2.1686   -0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.9300   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4527   -2.0663    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5924    0.0464    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -1.6311    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    2.1762   -0.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    3.2472   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0772   -2.6446    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053   -1.9891   -1.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6094   -2.2531   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651   -2.3838    1.0948 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4874   -2.4238    0.1983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9723   -2.5109   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -0.4962    0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021    1.0371    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529344

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 0.14
11 0.06
12 -0.3
13 0.15
14 0.15
15 0.15
2 -0.62
22 0.15
23 0.15
3 0.03
4 -0.15
5 0.4
6 -0.17
7 -0.15
8 0.42
9 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 2 3 4 5 7 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000813C000000002

>  <PUBCHEM_MMFF94_ENERGY>
35.7776

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.229

>  <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18272094911302601555
12932764 1 17631717301782276434
14128692 85 18339926016602248109
14252887 29 18271821115358553714
15375462 189 18333732424695738659
16945 1 18411131446157955621
18186145 218 8502379939967344867
193761 8 17185595715883731267
20201158 50 18333731337989865266
20281407 28 18411700976016968826
20645477 70 18047461503462678135
20653085 51 9078828636429183908
20711985 365 18120935005824234734
20871998 184 18198902504878653263
20871998 22 18340778052198714822
21501502 16 18267026252876978069
21501925 9 18268982262403468739
23402539 116 18334565846441838826
23463225 33 18411140216581420367
23552423 10 18265053724626861109
2748010 2 17907019478290747407
7364860 26 18126564754435201409

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.1
5.13
2.15
0.66
0.08
0.13
0
-2.19
0.46
0.13
-0.21
-0.18
-0.06
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
488.742

>  <PUBCHEM_SHAPE_VOLUME>
136

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
