121719
 OpenBabel05082101313D

 25 26  0  0  1  0  0  0  0  0999 V2000
   -2.6604    0.7664   -0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3847   -0.0676   -0.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8988    1.1182    0.5323 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4591   -0.9516    0.5432 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8287    0.0610    1.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4829    1.6517    0.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -0.8416    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    0.0221   -1.8067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682   -0.3769   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022    0.5404   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7493   -1.9220    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6249    1.9216    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039   -1.9765    0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682    0.2340    2.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740   -0.1388    2.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4063    2.2408   -0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    2.3065    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1458   -0.9205   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1174    0.2351   -2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4968    0.8047   -2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809   -0.4587    0.6641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0758   -1.3270   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4376    0.4063   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -2.9198    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918   -1.8456   -0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
121719

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.49
11 -0.3
24 0.15
25 0.15
4 0.12
6 0.06
7 -0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001DB7700000001

>  <PUBCHEM_MMFF94_ENERGY>
39.0613

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17168436994696833754
12138202 97 18412826863102297926
12423570 1 11047590861190744656
12716758 59 18339646637833373938
13024252 1 16807040760115746830
137420 1 8703440768128540072
16945 1 18340491067021446016
20653085 51 17314256439012869516
21040471 1 18336815386791282297
23552423 10 18187365488498623122
23559900 14 18342175528232423846
2748010 2 18267858565698771865
29004967 10 16630254640429598582
369184 2 18339935835377437162
5084963 1 17844245357062857579
68250623 7 18267025148944003264

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.87
1.55
1.27
0.06
0.06
0.08
0.4
0.53
-0.76
-0.1
0.5
-0.01
0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
467.694

>  <PUBCHEM_SHAPE_VOLUME>
126.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
