19188
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.5873   -1.2876    0.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638    0.6187   -0.5773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    0.4458    1.2920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5759   -0.5820    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5481    0.8014   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7961   -1.2421    0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6796   -0.7739   -0.7237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7403    1.5247   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884   -0.5187    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604    0.8646   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048    0.1491    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3635    1.3745   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8241   -2.3195    0.2892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -1.6309   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3535   -0.2854   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7198    2.6020   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9385   -1.0325    0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8888    1.4277   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    1.2249   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19188

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
9
2
6
4
5
8
12
10
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.66
12 0.15
13 0.15
16 0.15
17 0.15
18 0.15
19 0.5
2 -0.65
3 -0.57
4 0.08
5 -0.15
6 -0.15
7 0.34
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
3 2 3 11 anion
6 4 5 6 8 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>
00004AF400000003

>  <PUBCHEM_MMFF94_ENERGY>
30.6199

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18408882966654488739
11062470 55 16660641869040339103
12897270 3 18273214179352638655
12932764 1 17918269857138504726
14325111 11 18409450254250572348
14390081 3 18342735183070034433
15775835 57 18040718043481682680
16945 1 18409728478269388239
19973954 147 18340771416511087740
20201158 50 18273214183647573399
20645464 45 18273214170973804511
20871998 184 18270970158215850303
23235685 24 18410008832085704348
23552423 10 18116433648286181579
2748010 2 18192717743862604527
369184 2 16153425039091987925
5084963 1 18342184353503798930
6333449 129 18341891892227598495
7364860 26 18124591981572674794

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5.16
1.39
0.8
1.99
0.03
0.1
0.92
-0.04
-0.61
-0.06
0.4
0.04
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
431.002

>  <PUBCHEM_SHAPE_VOLUME>
118.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
