61814
 OpenBabel05082101303D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.0655    0.5955    0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2826   -0.9465   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9015    0.0761    0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8652    0.3149   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1007   -1.0659    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188    1.3376   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645    1.4571   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -2.1863   -0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806   -0.0509    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.4684   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -2.0468    0.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9315    2.2352   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    2.4455   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042   -3.0914   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -2.2565   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8070   -2.1890    0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7451   -0.9658   -0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -0.0753    1.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990    0.7882   -0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    0.4661   -1.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61814

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.42
11 0.15
12 0.15
13 0.15
2 -0.14
20 0.06
3 -0.14
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000F17600000002

>  <PUBCHEM_MMFF94_ENERGY>
31.4954

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335422395595032081
10857977 72 18336543910382476737
13380535 76 18408884061808332827
14325111 11 18410856563977169268
15310529 11 14692299416991612141
161256 15 18267593402986843566
16945 1 18409455799222260493
193761 8 17905608804719511677
21040471 1 18410299115982154398
23235685 24 18409164437135908317
23402655 69 18267287761258151173
23552423 10 18116443526594651551
241688 4 17902238810101682704
2748010 2 18192434061035320397
29004967 10 18261684717893825089
369184 2 18201714080886616824
5084963 1 18272942621655997868
528886 8 18411416254113580139
53812653 166 18343580759062152921

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
3.91
1.77
0.66
0.72
0.61
0
-0.47
0.51
-0.47
-0.07
-0.1
-0.03
0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
414.419

>  <PUBCHEM_SHAPE_VOLUME>
115.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
