23686
 OpenBabel05082101303D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.0617    1.0969    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6008   -1.6430    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1926    0.6124    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4260   -0.7750   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0749    0.2121    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    1.4825    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386   -1.2412   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478   -1.1384    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8202   -0.3621   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    0.7502   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1144    2.5580    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337   -2.3118   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501   -1.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    1.7012    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.7467   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0007    0.4155   -0.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4594    1.8452    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0031    0.4130    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23686

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.62
10 -0.15
11 0.14
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
3 0.31
4 0.31
5 0.17
6 -0.15
7 -0.15
8 0.16
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00005C8600000001

>  <PUBCHEM_MMFF94_ENERGY>
31.6212

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.339

>  <PUBCHEM_SHAPE_FINGERPRINT>
12524768 44 18267590108847173711
12897270 3 18411699893658797421
12932764 1 17274813662352324994
13380535 76 18410007728084105722
14325111 11 18410575067588919136
15775835 57 18412831269707140129
16945 1 18410574006726540391
17844478 74 18114758074507069561
193761 8 17834395614178973252
19973954 147 18339364041606318469
20201158 50 18410290319905060263
20871998 184 18129104592093920351
21040471 1 18410573950839211522
21501502 16 18339077081972292579
23235685 24 18409724071295488292
23402655 69 18268976623786889677
23463225 33 18334289834600030410
23552423 10 18261676973783135551
2748010 2 18338237037871814463
369184 2 16370721534800258873
5084963 1 18201441423245558961
528886 8 18410851083614548579
53812653 166 18271802445341258184
63268167 104 18340207397116006745
6333449 129 18341609343123993853
7364860 26 18198340659196544118

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
4.44
1.62
0.6
1.41
0.15
0
-0.81
0
-0.18
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.933

>  <PUBCHEM_SHAPE_VOLUME>
117

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
