6140
 OpenBabel05082101303D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -2.4828   -1.4666   -0.5782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597   -0.7116    1.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507    1.7788    0.7138 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559    0.7541   -1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8449    0.8283   -0.3562 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6212    0.3007   -0.6578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4700    1.2464   -0.1066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -1.0514   -0.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1205   -0.5074    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    0.8281    0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -1.4696    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9615   -0.5299    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4945    1.7320   -1.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    0.0689   -2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7529    1.1495   -0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    2.3074   -0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -1.7933   -1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662    2.6730    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    1.4563    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3235    1.5599    0.9452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409   -2.5269    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -0.8554    1.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -2.3225   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  2  0  0  0  0
  8 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6140

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
6
5
2
10
3
8
4
9
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
16 0.15
17 0.15
18 0.36
19 0.36
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.5
3 -0.99
4 0.14
5 0.33
6 -0.14
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 9 anion
6 6 7 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000017FC00000006

>  <PUBCHEM_MMFF94_ENERGY>
25.1175

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18187638111626715100
11471102 22 18411698790263704642
12251169 10 18340487772570585416
12423570 1 8494580013106766756
12696612 119 18411985762693201924
13764800 53 15123522410302524883
15775835 57 17203601592898731328
16945 1 18263930006431510060
17841504 4 18412257307779182448
17990270 104 18335699421228165246
19973954 147 18342176631131638128
20201158 50 18261103071699974251
21501502 16 18334575724502538428
2748010 2 18338510838111251974
305870 269 14261079718569579548
369184 2 18273209781554099301
5084963 1 18187356645213662796
69090 78 18338787915368590037

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.23
4.25
1.64
1.1
0.6
0.01
0.06
-0.75
1
-0.15
0.04
-0.41
0.01
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.771

>  <PUBCHEM_SHAPE_VOLUME>
131.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
