7361
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.6353    1.1303    0.0553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554   -0.4396    0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    0.1443   -0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6842    0.5729   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3283   -1.0873   -0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7123   -0.8422    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8474    0.5216    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405    0.7510   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8633    1.4909    0.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1577   -2.0445   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5115   -1.5687    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6923    1.1801    0.2777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -0.1108    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7361

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
10 0.15
11 0.15
12 0.15
13 0.4
2 -0.68
3 -0.04
4 0.46
5 -0.15
6 -0.15
7 -0.01

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001CC100000003

>  <PUBCHEM_MMFF94_ENERGY>
2.515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18411422825350167999
20096714 4 18410578366018171029
21040471 1 18268437836591273453
23552423 10 18259989296723224102
29004967 10 15791730819184285908
369184 2 16271922705636382650
5460574 1 9223237342591127796

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
2.81
1.14
0.61
1.26
0.03
0.01
0.15
-0.21
-0.25
0.01
0.01
0.01
-0.11

>  <PUBCHEM_SHAPE_SELFOVERLAP>
269.743

>  <PUBCHEM_SHAPE_VOLUME>
78.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
